Professor Dane Morgan

All Stories

1. 
   A molecular dynamics study on local structural features and thermophysical properties of the NaCl-UCl3 molten salt with machine learning potential

   Article • Journal of Molecular Liquids, August 2026, Elsevier

   Professor Dane Morgan

2. 
   Tartrate‐Assisted Ionic Layer Epitaxy for General Synthesis of 2D Nanostructures

   Article • Small Methods, November 2025, Wiley

   Professor Dane Morgan

3. 
   Accelerating domain-aware electron microscopy analysis using deep learning models with synthetic data and image-wide confidence scoring

   Article • npj Computational Materials, August 2025, Springer Science + Business Media

   Professor Dane Morgan

4. 
   SuperSalt: equivariant neural network force fields for multicomponent molten salts system

   Article • Nature Communications, August 2025, Springer Science + Business Media

   Professor Dane Morgan

5. 
   Radiation damage effects in beryllium for next generation neutrino beam targetry (Final Technical Report)

   Article • July 2025, Office of Scientific and Technical Information (OSTI)

   Professor Dane Morgan

6. 
   Mg and native defects in cubic silicon carbide from first principles

   Article • Journal of Physics D Applied Physics, June 2025, Institute of Physics Publishing

   Professor Dane Morgan

7. 
   Ultrafast Oxygen Conduction in Sillén Oxychlorides

   Article • Chemistry of Materials, April 2025, American Chemical Society (ACS)

   Professor Dane Morgan

8. 
   A general approach for determining applicability domain of machine learning models

   Article • npj Computational Materials, April 2025, Springer Science + Business Media

   Professor Dane Morgan

9. 
   A practical guide to machine learning interatomic potentials – Status and future

   Article • Current Opinion in Solid State and Materials Science, March 2025, Elsevier

   Professor Dane Morgan

10. 
    SuperSalt: Equivariant Neural Network Force Fields for Multicomponent Molten Salts System

    Article • January 2025, Springer Science + Business Media

    Professor Dane Morgan

11. 
    Density functional theory calculations of the electronic structure and dielectric properties of metal oxide systems Al2O3, MgO, Cu2O, TiO2, WO3

    Article • Journal of Electron Spectroscopy and Related Phenomena, January 2025, Elsevier

    Professor Dane Morgan

12. 
    Best practices for fitting machine learning interatomic potentials for molten salts: A case study using NaCl-MgCl2

    Article • Computational Materials Science, January 2025, Elsevier

    Professor Dane Morgan

13. 
    Machine learning materials properties with accurate predictions, uncertainty estimates, domain guidance, and persistent online accessibility

    Article • Machine Learning Science and Technology, December 2024, Institute of Physics Publishing

    Professor Dane Morgan

14. 
    Setting standards for data driven materials science

    Article • npj Computational Materials, October 2024, Springer Science + Business Media

    Professor Dane Morgan

15. 
    Computational discovery of fast interstitial oxygen conductors

    Article • Nature Materials, June 2024, Springer Science + Business Media

    Professor Dane Morgan

16. 
    Direct evidence of low work function on SrVO3 cathode using thermionic electron emission microscopy and high-field ultraviolet photoemission spectroscopy

    Article • APL Materials, June 2024, American Institute of Physics

    Professor Dane Morgan

17. 
    Critical Assessment of Electronic Structure Descriptors for Predicting Perovskite Catalytic Properties

    Article • ACS Applied Energy Materials, March 2024, American Chemical Society (ACS)

    Professor Dane Morgan

18. 
    Final Technical Report

    Article • February 2024, Office of Scientific and Technical Information (OSTI)

    Professor Dane Morgan

19. 
    Extracting accurate materials data from research papers with conversational language models and prompt engineering

    Article • Nature Communications, February 2024, Springer Science + Business Media

    Professor Dane Morgan

20. 
    Time dependence of SrVO3 thermionic electron emission properties

    Article • Journal of Applied Physics, February 2024, American Institute of Physics

    Professor Dane Morgan

21. 
    How close are the classical two-body potentials to ab initio calculations? Insights from linear machine learning based force matching

    Article • The Journal of Chemical Physics, February 2024, American Institute of Physics

    Professor Dane Morgan

22. 
    Deep-Learning-Based Segmentation of Keyhole in In-Situ X-ray Imaging of Laser Powder Bed Fusion

    Article • Materials, January 2024, MDPI AG

    Professor Dane Morgan

23. 
    Flexible, model-agnostic method for materials data extraction from text using general purpose language models

    Article • Digital Discovery, January 2024, Royal Society of Chemistry

    Professor Dane Morgan

24. 
    Predictions and uncertainty estimates of reactor pressure vessel steel embrittlement using Machine learning

    Article • Materials & Design, December 2023, Elsevier

    Professor Dane Morgan

25. 
    Strong Room-Temperature Ferromagnetism in Ultrathin NiOOH Nanosheets through Surfactant Manipulation

    Article • ACS Nano, November 2023, American Chemical Society (ACS)

    Professor Dane Morgan

26. 
    Exploring the role of machine learning in materials science and engineering

    Article • Open Access Government, October 2023, Adjacent Digital Politics Ltd

    Professor Dane Morgan

27. 
    Machine learning for interpreting coherent X-ray speckle patterns

    Article • Computational Materials Science, October 2023, Elsevier

    Professor Dane Morgan

28. 
    Computational Discovery of Fast Interstitial Oxygen Conductors

    Article • September 2023, Springer Science + Business Media

    Professor Dane Morgan

29. 
    Characterizing the flux effect on the irradiation embrittlement of reactor pressure vessel steels using machine learning

    Article • Acta Materialia, September 2023, Elsevier

    Professor Dane Morgan

30. 
    Modular dimerization of organic radicals for stable and dense flow battery catholyte

    Article • Nature Energy, August 2023, Springer Science + Business Media

    Professor Dane Morgan

31. 
    EELS / 4D-STEM Investigation of Development of Local Atomic Orderings within ALD-grown Amorphous TiO2 Films

    Article • Microscopy and Microanalysis, July 2023, Oxford University Press (OUP)

    Professor Dane Morgan

32. 
    Evaluation of Human-Bias in Labeling of Ambiguous Features in Electron Microscopy Machine Learning Models

    Article • Microscopy and Microanalysis, July 2023, Oxford University Press (OUP)

    Professor Dane Morgan

33. 
    $\mathbf{SrVO_{3}}$ electron emission cathodes with stable, >250 mA/cm2 current density

    Article • April 2023, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

34. 
    Substantial lifetime enhancement for Si-based photoanodes enabled by amorphous TiO2 coating with improved stoichiometry

    Article • Nature Communications, April 2023, Springer Science + Business Media

    Professor Dane Morgan

35. 
    Investigating Thermionic Emission Properties of Polycrystalline Perovskite BaMoO3

    Article • IEEE Transactions on Electron Devices, April 2023, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

36. 
    Atomistic simulations of He bubbles in Beryllium

    Article • Journal of Nuclear Materials, April 2023, Elsevier

    Professor Dane Morgan

37. 
    Materials swelling revealed through automated semantic segmentation of cavities in electron microscopy images

    Article • Scientific Reports, March 2023, Springer Science + Business Media

    Professor Dane Morgan

38. 
    Work Function: Fundamentals, Measurement, Calculation, Engineering, and Applications

    Article • Physical Review Applied, March 2023, American Physical Society (APS)

    Professor Dane Morgan

39. 
    Physical Factors Governing the Shape of the Miram Curve Knee in Thermionic Emission

    Article • IEEE Transactions on Electron Devices, March 2023, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

40. 
    In situ observation of medium range ordering and crystallization of amorphous TiO2 ultrathin films grown by atomic layer deposition

    Article • APL Materials, January 2023, American Institute of Physics

    Professor Dane Morgan

41. 
    Experimentally informed structure optimization of amorphous TiO2 films grown by atomic layer deposition

    Article • Nanoscale, January 2023, Royal Society of Chemistry

    Professor Dane Morgan

42. 
    Benchmark Tests of Atom Segmentation Deep Learning Models with a Consistent Dataset

    Article • Microscopy and Microanalysis, December 2022, Oxford University Press (OUP)

    Professor Dane Morgan

43. 
    Thermophysical properties of FLiBe using moment tensor potentials

    Article • Journal of Molecular Liquids, December 2022, Elsevier

    Professor Dane Morgan

44. 
    Distribution of atomic rearrangement vectors in a metallic glass

    Article • Journal of Applied Physics, November 2022, American Institute of Physics

    Ajay Annamareddy, Professor Dane Morgan

45. 
    Physics-Based Model for Nonuniform Thermionic Electron Emission from Polycrystalline Cathodes

    Article • Physical Review Applied, November 2022, American Physical Society (APS)

    Kevin Jensen, Professor Dane Morgan

46. 
    Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides

    Article • npj 2D Materials and Applications, October 2022, Springer Science + Business Media

    Professor Dane Morgan

47. 
    Defect Thermodynamics and Transport Properties of Proton Conducting Oxide BaZr1−xYxO3−δ (x ≤ 0.1) Guided by Density Functional Theory Modeling

    Article • JOM, October 2022, Springer Science + Business Media

    Professor Dane Morgan

48. 
    Modular TEMPO Dimerization for Water-in-Catholyte Flow Batteries with Extreme Energy Density, Power, and Stability

    Article • August 2022, American Chemical Society (ACS)

    Professor Dane Morgan

49. 
    Demonstration of Low Work Function Perovskite SrVO3 Using Thermionic Electron Emission

    Article • Advanced Functional Materials, August 2022, Wiley

    Professor Dane Morgan

50. 
    Understanding the Fragile-to-Strong Transition in Silica from Microscopic Dynamics

    Article • Physical Review Letters, June 2022, American Physical Society (APS)

    Professor Dane Morgan

51. 
    Density Functional Theory Calculations Coupled with Monte Carlo Simulations for Prediction of Secondary Electron Yield from Metals, Alloys and Metal Oxides

    Article • May 2022, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

52. 
    Calibration after bootstrap for accurate uncertainty quantification in regression models

    Article • npj Computational Materials, May 2022, Springer Science + Business Media

    Professor Dane Morgan

53. 
    Unconventional Highly Active and Stable Oxygen Reduction Catalysts Informed by Computational Design Strategies

    Article • Advanced Energy Materials, May 2022, Wiley

    Professor Dane Morgan

54. 
    Performance and limitations of deep learning semantic segmentation of multiple defects in transmission electron micrographs

    Article • Cell Reports Physical Science, May 2022, Elsevier

    Professor Dane Morgan

55. 
    CO Oxidation Catalytic Effects of Intrinsic Surface Defects in Rhombohedral LaMnO 3

    Article • ChemPhysChem, April 2022, Wiley

    Professor Dane Morgan

56. 
    Machine learning predictions of irradiation embrittlement in reactor pressure vessel steels

    Article • npj Computational Materials, April 2022, Springer Science + Business Media

    Professor Dane Morgan

57. 
    Compositional trends in surface enhanced diffusion in lead silicate glasses

    Article • Computational Materials Science, April 2022, Elsevier

    Professor Dane Morgan

58. 
    Machine learning in nuclear materials research

    Article • Current Opinion in Solid State and Materials Science, April 2022, Elsevier

    Professor Dane Morgan

59. 
    Machine Learning Prediction of the Critical Cooling Rate for Metallic Glasses from Expanded Datasets and Elemental Features

    Article • Chemistry of Materials, March 2022, American Chemical Society (ACS)

    Professor Dane Morgan

60. 
    Machine learning for impurity charge-state transition levels in semiconductors from elemental properties using multi-fidelity datasets

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Professor Dane Morgan

61. 
    Surface Diffusion Is Controlled by Bulk Fragility across All Glass Types

    Article • Physical Review Letters, February 2022, American Physical Society (APS)

    Professor Dane Morgan

62. 
    Dopant binding with vacancies and helium in metal hydrides

    Article • Journal of Nuclear Materials, February 2022, Elsevier

    Professor Dane Morgan

63. 
    Electronic Structure-Based Descriptors for Oxide Properties and Functions

    Article • Accounts of Chemical Research, January 2022, American Chemical Society (ACS)

    Professor Dane Morgan

64. 
    Molecular dynamic characteristic temperatures for predicting metallic glass forming ability

    Article • Computational Materials Science, January 2022, Elsevier

    Professor Dane Morgan

65. 
    Modified band alignment method to obtain hybrid functional accuracy from standard DFT: Application to defects in highly mismatched III-V:Bi alloys

    Article • Physical Review Materials, December 2021, American Physical Society (APS)

    Professor Dane Morgan

66. 
    Molecular simulation-derived features for machine learning predictions of metal glass forming ability

    Article • Computational Materials Science, November 2021, Elsevier

    Professor Dane Morgan

67. 
    Multi defect detection and analysis of electron microscopy images with deep learning

    Article • Computational Materials Science, November 2021, Elsevier

    Professor Dane Morgan

68. 
    Graph network based deep learning of bandgaps

    Article • The Journal of Chemical Physics, October 2021, American Institute of Physics

    Professor Dane Morgan

69. 
    Machine learning principles applied to CT radiomics to predict mucinous pancreatic cysts

    Article • Abdominal Radiology, October 2021, Springer Science + Business Media

    Professor Dane Morgan

70. 
    A deep learning based automatic defect analysis framework for In-situ TEM ion irradiations

    Article • Computational Materials Science, September 2021, Elsevier

    Professor Dane Morgan

71. 
    An ab-initio based semi-empirical thermal conductivity model for multiphase uranium-zirconium alloys

    Article • Journal of Nuclear Materials, September 2021, Elsevier

    Professor Dane Morgan

72. 
    Solid-phase epitaxial growth of the correlated-electron transparent conducting oxide SrVO3<...

    Article • Physical Review Materials, August 2021, American Physical Society (APS)

    Professor Dane Morgan

73. 
    Work Function Trends and New Low-Work-Function Boride and Nitride Materials for Electron Emission Applications

    Article • The Journal of Physical Chemistry C, August 2021, American Chemical Society (ACS)

    Professor Dane Morgan

74. 
    Exploration of characteristic temperature contributions to metallic glass forming ability

    Article • Computational Materials Science, August 2021, Elsevier

    Professor Dane Morgan

75. 
    Impact of Nonuniform Thermionic Emission on the Transition Behavior Between Temperature-and Space-Charge-Limited Emission

    Article • IEEE Transactions on Electron Devices, July 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

76. 
    Fast Surface Dynamics on a Metallic Glass Nanowire

    Article • ACS Nano, June 2021, American Chemical Society (ACS)

    Professor Dane Morgan

77. 
    Combined ab-initio and empirical model for irradiated metal alloys with a focus on uranium alloy fuel thermal conductivity

    Article • Journal of Nuclear Materials, June 2021, Elsevier

    Professor Dane Morgan

78. 
    MAST-SEY: MAterial Simulation Toolkit for Secondary Electron Yield. A monte carlo approach to secondary electron emission based on complex dielectric functions

    Article • Computational Materials Science, June 2021, Elsevier

    Professor Dane Morgan

79. 
    First principles inelastic mean free paths coupled with Monte Carlo simulation of secondary electron yield of Cu-Ni, Cu-Zn, and Mo-Li

    Article • Journal of Applied Physics, May 2021, American Institute of Physics

    Professor Dane Morgan

80. 
    Deciphering water-solid reactions during hydrothermal corrosion of SiC

    Article • Acta Materialia, May 2021, Elsevier

    Professor Dane Morgan

81. 
    Mechanisms of bulk and surface diffusion in metallic glasses determined from molecular dynamics simulations

    Article • Acta Materialia, May 2021, Elsevier

    Professor Dane Morgan

82. 
    Calculation of Secondary Electron Yield of Alloys: Single Pole Approximation

    Article • April 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

83. 
    Including the Effects of Spatially Varying Work Functions in Electron Gun Design

    Article • April 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

84. 
    The Importance of Patch Fields in Accurately Modeling Miram Curves

    Article • April 2021, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

85. 
    Evaluation of radiomics and machine learning in identification of aggressive tumor features in renal cell carcinoma (RCC)

    Article • Abdominal Radiology, April 2021, Springer Science + Business Media

    Professor Dane Morgan

86. 
    Factors correlating to enhanced surface diffusion in metallic glasses

    Article • The Journal of Chemical Physics, March 2021, American Institute of Physics

    Professor Dane Morgan

87. 
    A combined ab-initio and empirical model for thermal conductivity of concentrated metal alloys with the focus on binary uranium alloys

    Article • Materialia, March 2021, Elsevier

    Professor Dane Morgan

88. 
    Density functional theory modeling of cation diffusion in tetragonal bulk ZrO2...

    Article • Physical Review Research, February 2021, American Physical Society (APS)

    Professor Dane Morgan

89. 
    Erratum: “Understanding the interplay of surface structure and work function in oxides: A case study on SrTiO3” [APL Mater. 8, 071110 (2020)]

    Article • APL Materials, January 2021, American Institute of Physics

    Professor Dane Morgan

90. 
    Discovery and engineering of low work function perovskite materials

    Article • Journal of Materials Chemistry C, January 2021, Royal Society of Chemistry

    Professor Dane Morgan

91. 
    Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics

    Article • Computational Materials Science, December 2020, Elsevier

    Professor Dane Morgan

92. 
    Density Functional Theory Calculations for the Simulation of Secondary Electron Yield

    Article • October 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

93. 
    Experimental Investigation of Bulk and Thin Film Perovskite SrVO3 as a Thermionic Cathode Material

    Article • October 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

94. 
    First-Principles Model of Miram Curve from Polycrystalline Tungsten Cathodes

    Article • October 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

95. 
    Searching for Low Work Function Perovskite Oxides using Density Functional Theory

    Article • October 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

96. 
    Theoretical Modeling of Secondary Electron Yield Using First-Principles Input: Comparison with Experimental Measurements

    Article • October 2020, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Dane Morgan

97. 
    Understanding the interplay of surface structure and work function in oxides: A case study on SrTiO3

    Article • APL Materials, July 2020, American Institute of Physics

    Professor Dane Morgan

98. 
    Opportunities and Challenges for Machine Learning in Materials Science

    Article • Annual Review of Materials Science, July 2020, Annual Reviews

    Professor Dane Morgan

99. 
    Semi-adsorption-controlled growth window for half-Heusler FeVSb epitaxial films

    Article • Physical Review Materials, July 2020, American Physical Society (APS)

    Professor Dane Morgan

100. 
     Simulation of Cu precipitation in Fe-Cu dilute alloys with cluster mobility

     Article • Materials & Design, June 2020, Elsevier

     Professor Dane Morgan

101. 
     Radiation-induced segregation in a ceramic

     Article • Nature Materials, May 2020, Springer Science + Business Media

     Professor Dane Morgan

102. 
     Comment on “Thermal vacancies in random alloys in the single-site mean-field approximation”

     Article • April 2020, American Physical Society (APS)

     Professor Dane Morgan

103. 
     An Unexpected Role of H During SiC Corrosion in Water

     Article • The Journal of Physical Chemistry C, April 2020, American Chemical Society (ACS)

     Professor Dane Morgan

104. 
     The Materials Simulation Toolkit for Machine learning (MAST-ML): An automated open source toolkit to accelerate data-driven materials research

     Article • Computational Materials Science, April 2020, Elsevier

     Professor Dane Morgan

105. 
     Thermodynamic stability analysis of Bi-containing III-V quaternary alloys and the effect of epitaxial strain

     Article • Journal of Physics and Chemistry of Solids, March 2020, Elsevier

     Professor Dane Morgan

106. 
     Assessing Graph‐based Deep Learning Models for Predicting Flash Point

     Article • Molecular Informatics, February 2020, Wiley

     Professor Dane Morgan

107. 
     Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

     Article • The Journal of Physical Chemistry A, February 2020, American Chemical Society (ACS)

     Professor Dane Morgan

108. 
     The incommensurately modulated structures of low-temperature labradorite feldspars: a single-crystal X-ray and neutron diffraction study

     Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, January 2020, International Union of Crystallography

     Professor Dane Morgan

109. 
     Effect of Nonuniform Emission on Miram Curves

     Article • IEEE Transactions on Plasma Science, January 2020, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

110. 
     Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity

     Article • Materials Today, December 2019, Elsevier

     Professor Dane Morgan

111. 
     CuMnNiSi precipitate evolution in irradiated reactor pressure vessel steels: Integrated Cluster Dynamics and experiments

     Article • Acta Materialia, November 2019, Elsevier

     Professor Dane Morgan

112. 
     Error assessment and optimal cross-validation approaches in machine learning applied to impurity diffusion

     Article • Computational Materials Science, November 2019, Elsevier

     Professor Dane Morgan

113. 
     Density functional theory modeling of cation diffusion in bulk tetragonal zirconia

     Article • October 2019, Wiley

     Professor Dane Morgan

114. 
     A kinetic lattice Monte Carlo study of post-irradiation annealing of model reactor pressure vessel steels

     Article • Journal of Nuclear Materials, October 2019, Elsevier

     Professor Dane Morgan

115. 
     A Statistical Method for Emulation of Computer Models With Invariance-Preserving Properties, With Application to Structural Energy Prediction

     Article • Journal of the American Statistical Association, September 2019, Taylor & Francis

     Professor Dane Morgan, Xiao Nie

116. 
     Massive Vacancy Concentration Yields Strong Room-Temperature Ferromagnetism in Two-Dimensional ZnO

     Article • Nano Letters, September 2019, American Chemical Society (ACS)

     Professor Dane Morgan

117. 
     Prediction of concrete coefficient of thermal expansion and other properties using machine learning

     Article • Construction and Building Materials, September 2019, Elsevier

     Professor Dane Morgan

118. 
     The incommensurately modulated structures of volcanic plagioclase: displacement, ordering and phase transition

     Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2019, International Union of Crystallography

     Professor Dane Morgan

119. 
     On the Elevated Temperature Thermal Stability of Nanoscale Mn-Ni-Si Precipitates Formed at Lower Temperature in Highly Irradiated Reactor Pressure Vessel Steels

     Article • Scientific Reports, July 2019, Springer Science + Business Media

     Professor Dane Morgan

120. 
     The O–O Bonding and Hydrogen Storage in the Pyrite-type PtO2

     Article • Inorganic Chemistry, June 2019, American Chemical Society (ACS)

     Professor Dane Morgan

121. 
     Exploring effective charge in electromigration using machine learning

     Article • MRS Communications, June 2019, Springer Science + Business Media

     Professor Dane Morgan

122. 
     Materials Discovery of Stable and Nontoxic Halide Perovskite Materials for High‐Efficiency Solar Cells

     Article • Advanced Functional Materials, April 2019, Wiley

     Professor Dane Morgan

123. 
     New frontiers for the materials genome initiative

     Article • npj Computational Materials, April 2019, Springer Science + Business Media

     Professor Dane Morgan

124. 
     StructOpt: A modular materials structure optimization suite incorporating experimental data and simulated energies

     Article • Computational Materials Science, April 2019, Elsevier

     Professor Dane Morgan

125. 
     Statistical Model of Non-Uniform Emission/rom Polycrystalline Tungsten Cathodes

     Article • April 2019, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

126. 
     Factors controlling surface oxygen exchange in oxides

     Article • Nature Communications, March 2019, Springer Science + Business Media

     Professor Dane Morgan

127. 
     Fast approximate STEM image simulations from a machine learning model

     Article • Advanced Structural and Chemical Imaging, March 2019, Springer Science + Business Media

     Professor Dane Morgan

128. 
     Assessing Correlations of Perovskite Catalytic Performance with Electronic Structure Descriptors

     Article • Chemistry of Materials, January 2019, American Chemical Society (ACS)

     Professor Dane Morgan

129. 
     Valleyite: A new magnetic mineral with the sodalite-type structure

     Article • American Mineralogist, January 2019, Mineralogical Society of America

     Professor Dane Morgan

130. 
     Flux effects in precipitation under irradiation – Simulation of Fe-Cr alloys

     Article • Acta Materialia, November 2018, Elsevier

     Professor Dane Morgan

131. 
     Factors Controlling Oxygen Interstitial Diffusion in the Ruddlesden–Popper Oxide La2–xSrxNiO4+δ

     Article • Chemistry of Materials, October 2018, American Chemical Society (ACS)

     Professor Dane Morgan

132. 
     Corrosion of Si, C, and SiC in molten salt

     Article • Corrosion Science, October 2018, Elsevier

     Professor Dane Morgan

133. 
     Iron valence and partitioning between post-perovskite and ferropericlase in the Earth’s lowermost mantle

     Article • Physics of The Earth and Planetary Interiors, September 2018, Elsevier

     Professor Dane Morgan

134. 
     Combined ab initio and empirical model of the thermal conductivity of uranium, uranium-zirconium, and uranium-molybdenum

     Article • Physical Review Materials, August 2018, American Physical Society (APS)

     Professor Dane Morgan

135. 
     Automated defect analysis in electron microscopic images

     Article • npj Computational Materials, July 2018, Springer Science + Business Media

     Professor Dane Morgan

136. 
     Predicting the thermodynamic stability of perovskite oxides using machine learning models

     Article • Computational Materials Science, July 2018, Elsevier

     Professor Dane Morgan

137. 
     Precipitation in Fe-Cu and Fe-Cu-Mn model alloys under irradiation: Dose rate effects

     Article • Acta Materialia, July 2018, Elsevier

     Professor Dane Morgan

138. 
     Thermodynamics and kinetics of core-shell versus appendage co-precipitation morphologies: an example in the Fe-Cu-Mn-Ni-Si system

     Article • Acta Materialia, July 2018, Elsevier

     Professor Dane Morgan

139. 
     Multipactor and Breakdown Susceptibility and Mitigation in Space-Based RF Systems

     Article • June 2018, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

140. 
     Frontiers in Thermionic Cathode Research

     Article • IEEE Transactions on Electron Devices, June 2018, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

141. 
     Data and Supplemental information for Predicting the thermodynamic stability of perovskite oxides using machine learning models

     Article • Data in Brief, May 2018, Elsevier

     Professor Dane Morgan

142. 
     First-principles investigation on diffusion mechanism of alloying elements in dilute Zr alloys

     Article • Acta Materialia, May 2018, Elsevier

     Professor Dane Morgan

143. 
     Transition state redox during dynamical processes in semiconductors and insulators

     Article • NPG Asia Materials, April 2018, Springer Science + Business Media

     Professor Dane Morgan

144. 
     Combining theory and experiment to model electron emission from polycrystalline tungsten cathode surfaces

     Article • April 2018, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan, Kevin Jensen

145. 
     Perovskite electron emitters: Computational prediction and preliminary experimental assessment of novel low work function cathodes

     Article • April 2018, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

146. 
     Work function and stability of adsorbed Ba, O, and Ba-O species on an array of tungsten surfaces

     Article • April 2018, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

147. 
     Multi-technique characterization of the precipitates in thermally aged and neutron irradiated Fe-Cu and Fe-Cu-Mn model alloys: Atom probe tomography reconstruction implications

     Article • Acta Materialia, March 2018, Elsevier

     Professor Dane Morgan

148. 
     A first-principles and experimental study of helium diffusion in periclase MgO

     Article • Physics and Chemistry of Minerals, February 2018, Springer Science + Business Media

     Professor Dane Morgan

149. 
     CALPHAD modeling and ab initio calculations of the Np-U-Zr system

     Article • Computational Materials Science, February 2018, Elsevier

     Professor Dane Morgan

150. 
     Material Discovery and Design Principles for Stable, High Activity Perovskite Cathodes for Solid Oxide Fuel Cells

     Article • Advanced Energy Materials, January 2018, Wiley

     Professor Dane Morgan

151. 
     Strain control of oxygen kinetics in the Ruddlesden-Popper oxide La1.85Sr0.15CuO4

     Article • Nature Communications, January 2018, Nature

     Professor Dane Morgan

152. 
     Cluster dynamics modeling of Mn-Ni-Si precipitates in ferritic-martensitic steel under irradiation

     Article • Journal of Nuclear Materials, January 2018, Elsevier

     Professor Dane Morgan

153. 
     Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (β-SiC)

     Article • Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms, January 2018, Elsevier

     Professor Dane Morgan

154. 
     Increased stability of CuZrAl metallic glasses prepared by physical vapor deposition

     Article • Journal of Alloys and Compounds, December 2017, Elsevier

     Professor Dane Morgan

155. 
     Stretching Epitaxial La0.6Sr0.4CoO3−δ for Fast Oxygen Reduction

     Article • The Journal of Physical Chemistry C, November 2017, American Chemical Society (ACS)

     Professor Dane Morgan

156. 
     Work function and surface stability of tungsten-based thermionic electron emission cathodes

     Article • APL Materials, November 2017, American Institute of Physics

     Professor Dane Morgan

157. 
     Strain effects on oxygen vacancy formation energy in perovskites

     Article • Solid State Ionics, November 2017, Elsevier

     Professor Dane Morgan

158. 
     Polarity-driven oxygen vacancy formation in ultrathin LaNiO3 films on

     Article • Physical Review Materials, October 2017, American Physical Society (APS)

     Professor Dane Morgan

159. 
     Density-Functional-Theory Modeling of Cation Diffusion in Bulk La1−...

     Article • Physical Review Applied, October 2017, American Physical Society (APS)

     Professor Dane Morgan

160. 
     Thermodynamic and kinetic modeling of Mn-Ni-Si precipitates in low-Cu reactor pressure vessel steels

     Article • Acta Materialia, October 2017, Elsevier

     Professor Dane Morgan

161. 
     Cs diffusion in SiC high-energy grain boundaries

     Article • Journal of Applied Physics, September 2017, American Institute of Physics

     Professor Dane Morgan

162. 
     Local Dielectric Breakdown Path alongc‐Axis Planar Boundaries in Cr2O3Thin Films

     Article • Advanced Materials Interfaces, August 2017, Wiley

     Professor Dane Morgan

163. 
     Ab Initio Modeling of Electrolyte Molecule Ethylene Carbonate Decomposition Reaction on Li(Ni,Mn,Co)O2 Cathode Surface

     Article • ACS Applied Materials & Interfaces, June 2017, American Chemical Society (ACS)

     Professor Dane Morgan

164. 
     Stability of ferrous-iron-rich bridgmanite under reducing midmantle conditions

     Article • Proceedings of the National Academy of Sciences, June 2017, Proceedings of the National Academy of Sciences

     Professor Dane Morgan

165. 
     Robust FCC solute diffusion predictions from ab-initio machine learning methods

     Article • Computational Materials Science, June 2017, Elsevier

     Professor Dane Morgan

166. 
     Density Functional Theory Modeling of A-site Cation Diffusion in Bulk LaMnO3±δfor Solid Oxide Fuel Cell Cathodes

     Article • ECS Transactions, May 2017, The Electrochemical Society

     Professor Dane Morgan

167. 
     Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm

     Article • Journal of Nuclear Materials, May 2017, Elsevier

     Professor Dane Morgan

168. 
     Integrated modeling of second phase precipitation in cold-worked 316 stainless steels under irradiation

     Article • Acta Materialia, May 2017, Elsevier

     Professor Dane Morgan

169. 
     Continuum model for hydrogen pickup in zirconium alloys of LWR fuel cladding

     Article • Journal of Applied Physics, April 2017, American Institute of Physics

     Professor Dane Morgan

170. 
     High-throughput computational screening for low work function perovskite electron emitters

     Article • April 2017, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

171. 
     Toward a statistical model of electron emission from tungsten cathode surfaces

     Article • April 2017, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

172. 
     Atomic Layer Deposited MgO: A Lower Overpotential Coating for Li[Ni0.5Mn0.3Co0.2]O2 Cathode

     Article • ACS Applied Materials & Interfaces, March 2017, American Chemical Society (ACS)

     Professor Dane Morgan

173. 
     Nanoscale Voltage Enhancement at Cathode Interfaces in Li-Ion Batteries

     Article • Chemistry of Materials, February 2017, American Chemical Society (ACS)

     Professor Dane Morgan

174. 
     Iron partitioning between ferropericlase and bridgmanite in the Earth's lower mantle

     Article • Journal of Geophysical Research Solid Earth, February 2017, American Geophysical Union (AGU)

     Professor Dane Morgan

175. 
     Evolution of small defect clusters in ion-irradiated 3C-SiC: Combined cluster dynamics modeling and experimental study

     Article • Acta Materialia, February 2017, Elsevier

     Professor Dane Morgan

176. 
     Understanding and reducing deleterious defects in the metastable alloy GaAsBi

     Article • NPG Asia Materials, January 2017, Nature

     Professor Dane Morgan

177. 
     The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion

     Article • Computational Materials Science, January 2017, Elsevier

     Professor Dane Morgan

178. 
     High-throughput computational design of cathode coatings for Li-ion batteries

     Article • Nature Communications, December 2016, Nature

     Professor Dane Morgan

179. 
     Development of an Electrochemical Oxygen Sensor for Liquid Sodium Using a Yttria Stabilized Zirconia Electrolyte

     Article • Journal of The Electrochemical Society, December 2016, The Electrochemical Society

     Professor Dane Morgan

180. 
     Factors controlling oxygen migration barriers in perovskites

     Article • Solid State Ionics, November 2016, Elsevier

     Professor Dane Morgan

181. 
     Counterintuitive Reconstruction of the Polar O-Terminated ZnO Surface with Zinc Vacancies and Hydrogen

     Article • The Journal of Physical Chemistry Letters, October 2016, American Chemical Society (ACS)

     Professor Dane Morgan

182. 
     Observations of defect structure evolution in proton and Ni ion irradiated Ni-Cr binary alloys

     Article • Journal of Nuclear Materials, October 2016, Elsevier

     Professor Dane Morgan

183. 
     First-principles predictions of electronic properties of GaAs1-x-yPyBix and GaAs1-x-yPy<...

     Article • Applied Physics Letters, September 2016, American Institute of Physics

     Professor Dane Morgan

184. 
     Enhancement of oxygen surface exchange on epitaxial La0.6Sr0.4Co0.2Fe0.8O3-δ thin films using advanced heterostructured oxide interface engineering

     Article • MRS Communications, August 2016, Springer Science + Business Media

     Professor Dane Morgan

185. 
     Response to letter “Electron correlation and relativity of the 5f electrons in the UZr alloy system”

     Article • Journal of Nuclear Materials, August 2016, Elsevier

     Professor Dane Morgan

186. 
     Ag diffusion in SiC high-energy grain boundaries: Kinetic Monte Carlo study with first-principle calculations

     Article • Computational Materials Science, August 2016, Elsevier

     Professor Dane Morgan

187. 
     High-throughput ab-initio dilute solute diffusion database

     Article • Scientific Data, July 2016, Nature

     Professor Dane Morgan

188. 
     Radiation-induced mobility of small defect clusters in covalent materials

     Article • July 2016, American Physical Society (APS)

     Professor Dane Morgan

189. 
     Ab initio energetics for modeling phase stability of the Np-U system

     Article • Journal of Nuclear Materials, July 2016, Elsevier

     Professor Dane Morgan

190. 
     A New Partial Atomic Layer Deposition Coating Technique to Assess Battery Cycle-Performance Effects of Different Surface Sites of LiNi0.5Mn0.3Co0.2O2

     Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

     Professor Dane Morgan

191. 
     First Principles Study on Lithium Transport through Crystalline and Amorphous Materials for Discovery of Battery Coatings

     Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

     Professor Dane Morgan

192. 
     Nanoscale Mixed-Oxide Coatings for Improving Rate Performance of Li[Ni0.5Mn0.3Co0.2]O2 Cathode in a Rechargeable Li-Ion Battery

     Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

     Professor Dane Morgan

193. 
     Theoretical Modeling of Protective Cathode Coatings and Cathode/Coating Interfaces in Li-Ion Batteries

     Article • ECS Meeting Abstracts, June 2016, The Electrochemical Society

     Professor Dane Morgan

194. 
     Simulated spatial and temporal dependence of chromium concentration in pure Fe and Fe-14%Cr under high dpa ion irradiation

     Article • Journal of Nuclear Materials, June 2016, Elsevier

     Professor Dane Morgan

195. 
     Thermal diffusion boron doping of single-crystal natural diamond

     Article • Journal of Applied Physics, May 2016, American Institute of Physics

     Professor Dane Morgan

196. 
     Understanding and Controlling the Work Function of Perovskite Oxides Using Density Functional Theory

     Article • Advanced Functional Materials, May 2016, Wiley

     Professor Dane Morgan

197. 
     Oxygen Point Defect Chemistry in Ruddlesden–Popper Oxides (La1–xSrx)2MO4±δ (M = Co, Ni, Cu)

     Article • The Journal of Physical Chemistry Letters, May 2016, American Chemical Society (ACS)

     Professor Dane Morgan

198. 
     Catalytic Activity and Stability of Oxides: The Role of Near-Surface Atomic Structures and Compositions

     Article • Accounts of Chemical Research, May 2016, American Chemical Society (ACS)

     Professor Dane Morgan

199. 
     Corrigendum to “Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite” [Earth Planet. Sci. Lett. 409 (2014) 319–328]

     Article • Earth and Planetary Science Letters, May 2016, Elsevier

     Professor Dane Morgan

200. 
     Reply to “Comment on ‘Correlation and relativistic effects in U metal and U-Zr alloy: Validation ofab initioapproaches’ ”

     Article • April 2016, American Physical Society (APS)

     Professor Dane Morgan

201. 
     Integrated Computational and Experimental Structure Refinement for Nanoparticles

     Article • ACS Nano, April 2016, American Chemical Society (ACS)

     Professor Dane Morgan

202. 
     Atomic Layer Deposition of Al2O3–Ga2O3 Alloy Coatings for Li[Ni0.5Mn0.3Co0.2]O2 Cathode to Improve Rate Performance in Li-Ion Battery

     Article • ACS Applied Materials & Interfaces, April 2016, American Chemical Society (ACS)

     Professor Dane Morgan

203. 
     Ab initio prediction of threshold displacement energies in ZrC

     Article • Journal of Nuclear Materials, April 2016, Elsevier

     Professor Dane Morgan

204. 
     Doped strontium vanadate: Computational design of a stable, low work function material

     Article • April 2016, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

205. 
     Effect of carbon ion irradiation on Ag diffusion in SiC

     Article • Journal of Nuclear Materials, April 2016, Elsevier

     Professor Dane Morgan

206. 
     Microstructural processes in irradiated materials

     Article • Journal of Nuclear Materials, April 2016, Elsevier

     Professor Dane Morgan

207. 
     Optimizing AlF3 atomic layer deposition using trimethylaluminum and TaF5: Application to high voltage Li-ion battery cathodes

     Article • Journal of Vacuum Science & Technology A Vacuum Surfaces and Films, March 2016, American Vacuum Society

     Professor Dane Morgan

208. 
     Origins of Large Voltage Hysteresis in High-Energy-Density Metal Fluoride Lithium-Ion Battery Conversion Electrodes

     Article • Journal of the American Chemical Society, February 2016, American Chemical Society (ACS)

     Professor Dane Morgan

209. 
     Nanometre-thick single-crystalline nanosheets grown at the water–air interface

     Article • Nature Communications, January 2016, Nature

     Professor Dane Morgan

210. 
     Kinetics of Oxygen Surface Exchange on Epitaxial Ruddlesden–Popper Phases and Correlations to First-Principles Descriptors

     Article • The Journal of Physical Chemistry Letters, January 2016, American Chemical Society (ACS)

     Professor Dane Morgan

211. 
     Correction: Ab initio and empirical defect modeling of LaMnO3±δ for solid oxide fuel cell cathodes

     Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

     Professor Dane Morgan

212. 
     Correction: Strain effects on oxygen migration in perovskites

     Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

     Professor Dane Morgan

213. 
     Microstructural Evolution of Type 304 and 316 Stainless Steels Under Neutron Irradiation at LWR Relevant Conditions

     Article • JOM, December 2015, Springer Science + Business Media

     Professor Dane Morgan

214. 
     Grain boundary diffusion of Ag through polycrystalline SiC in TRISO fuel particles

     Article • Journal of Nuclear Materials, December 2015, Elsevier

     Professor Dane Morgan

215. 
     Corrigendum to “Ab initio energetics of charge compensating point defects: A case study on MgO” [Comput. Mater. Sci. 73 (2013) 41–55]

     Article • Computational Materials Science, November 2015, Elsevier

     Professor Dane Morgan

216. 
     Redox condition in molten salts and solute behavior: A first-principles molecular dynamics study

     Article • Journal of Nuclear Materials, October 2015, Elsevier

     Professor Dane Morgan

217. 
     Evidence for cascade overlap and grain boundary enhanced amorphization in silicon carbide irradiated with Kr ions

     Article • Acta Materialia, October 2015, Elsevier

     Professor Dane Morgan

218. 
     Pt Catalyst Degradation in Aqueous and Fuel Cell Environments studied via In-Operando Anomalous Small-Angle X-ray Scattering

     Article • Electrochimica Acta, August 2015, Elsevier

     Professor Dane Morgan

219. 
     Revealing New Atomic-scale Information about Materials by Improving the Quality and Quantifiability of Aberration-corrected STEM Data

     Article • Microscopy and Microanalysis, August 2015, Oxford University Press (OUP)

     Professor Dane Morgan

220. 
     First-principles studies on molecular beam epitaxy growth ofGaAs1−x<...

     Article • Physical Review B, July 2015, American Physical Society (APS)

     Professor Dane Morgan

221. 
     Strain-compensated GaAs1−yPy/GaAs1−zBiz/GaAs1−yPyquantum wells for laser applications

     Article • Semiconductor Science and Technology, July 2015, Institute of Physics Publishing

     Professor Dane Morgan

222. 
     Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys

     Article • Acta Materialia, June 2015, Elsevier

     Professor Dane Morgan

223. 
     2H and 27Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite

     Article • Chemistry of Materials, May 2015, American Chemical Society (ACS)

     Professor Dane Morgan

224. 
     Joint Experimental and Computational 17O and 1H Solid State NMR Study of Ba2In2O4(OH)2 Structure and Dynamics

     Article • Chemistry of Materials, May 2015, American Chemical Society (ACS)

     Professor Dane Morgan

225. 
     Ab initiodefect energetics of perovskite (001) surfaces for solid oxide fuel cells: A comparative study ofLaMnO

     Article • Physical Review B, May 2015, American Physical Society (APS)

     Professor Dane Morgan

226. 
     Characterization of microstructure and property evolution in advanced cladding and duct: Materials exposed to high dose and elevated temperature

     Article • Journal of Materials Research, May 2015, Springer Science + Business Media

     Professor Dane Morgan

227. 
     Strontium vanadate: An ultra-low work function electron emission material

     Article • April 2015, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

228. 
     Grain boundary character dependence of radiation-induced segregation in a model Ni–Cr alloy

     Article • Journal of Materials Research, March 2015, Springer Science + Business Media

     Professor Dane Morgan

229. 
     Local strain effect on the band gap engineering of graphene by a first-principles study

     Article • Applied Physics Letters, February 2015, American Institute of Physics

     Professor Dane Morgan

230. 
     Defect kinetics and resistance to amorphization in zirconium carbide

     Article • Journal of Nuclear Materials, February 2015, Elsevier

     Professor Dane Morgan

231. 
     Corrigendum to “Ab initio based rate theory model of radiation induced amorphization in β-SiC” [J. Nucl. Mater. 414 (2011) 431–439]

     Article • Journal of Nuclear Materials, February 2015, Elsevier

     Professor Dane Morgan

232. 
     Genetic algorithm optimization of defect clusters in crystalline materials

     Article • Computational Materials Science, February 2015, Elsevier

     Professor Dane Morgan

233. 
     Oxygen surface exchange kinetics and stability of (La,Sr)2CoO4±δ/La1−xSrxMO3−δ (M = Co and Fe) hetero-interfaces at intermediate temperatures

     Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

     Professor Dane Morgan, Mr Wesley T Hong

234. 
     Strain effects on oxygen migration in perovskites

     Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

     Professor Dane Morgan

235. 
     Lithium transport through lithium-ion battery cathode coatings

     Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

     Professor Dane Morgan

236. 
     Ab initio GGA+U study of oxygen evolution and oxygen reduction electrocatalysis on the (001) surfaces of lanthanum transition metal perovskites LaBO3(B = Cr, Mn, Fe, Co and Ni)

     Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

     Professor Dane Morgan

237. 
     Origin of Fe3+ in Fe-containing, Al-free mantle silicate perovskite

     Article • Earth and Planetary Science Letters, January 2015, Elsevier

     Professor Dane Morgan

238. 
     In-Operando Anomalous Small-Angle X-Ray Scattering Investigation of Pt 3 Co Catalyst Degradation in Aqueous and Fuel Cell Environments

     Article • Journal of The Electrochemical Society, January 2015, The Electrochemical Society

     Professor Dane Morgan

239. 
     Atomistic modeling of the order–disorder phase transformation in the Ni2Cr model alloy

     Article • Acta Materialia, December 2014, Elsevier

     Professor Dane Morgan

240. 
     Massive Interfacial Reconstruction at Misfit Dislocations in Metal/Oxide Interfaces

     Article • Scientific Reports, October 2014, Springer Science + Business Media

     Professor Dane Morgan

241. 
     Kinetic Monte Carlo simulation of the effective diffusivity in grain boundary networks

     Article • Computational Materials Science, October 2014, Elsevier

     Professor Dane Morgan

242. 
     Effects of confinements on morphology of InxGa1−xAs thin film grown on sub-micron patterned GaAs substrate: Elastoplastic phase field model

     Article • Journal of Applied Physics, September 2014, American Institute of Physics

     Professor Dane Morgan

243. 
     GaAs1−y−zPyBiz, an alternative reduced band gap alloy system lattice-matched to GaAs

     Article • Applied Physics Letters, September 2014, American Institute of Physics

     Professor Dane Morgan

244. 
     Thermodynamic evaluation of the Np–Zr system using CALPHAD and ab initio methods

     Article • Journal of Nuclear Materials, September 2014, Elsevier

     Professor Dane Morgan

245. 
     Electron Emission Energy Barriers and Stability of Sc2O3 with Adsorbed Ba and Ba–O

     Article • The Journal of Physical Chemistry C, August 2014, American Chemical Society (ACS)

     Professor Dane Morgan

246. 
     Dynamic layer rearrangement during growth of layered oxide films by molecular beam epitaxy

     Article • Nature Materials, August 2014, Springer Science + Business Media

     Professor Dane Morgan

247. 
     Morphology of Amorphous Pockets in SiC Irradiated with 1 MeV Kr Ions

     Article • Microscopy and Microanalysis, August 2014, Oxford University Press (OUP)

     Professor Dane Morgan

248. 
     Enhanced Oxygen Surface Exchange Kinetics and Stability on Epitaxial La 0.8 Sr 0.2 CoO 3−δ Thin Films by La 0.8 Sr 0.2 MnO 3−δ Decoration

     Article • The Journal of Physical Chemistry C, July 2014, American Chemical Society (ACS)

     Mr Wesley T Hong, Professor Dane Morgan

249. 
     Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation

     Article • Journal of Nuclear Materials, June 2014, Elsevier

     Professor Dane Morgan

250. 
     Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC

     Article • Computational Materials Science, June 2014, Elsevier

     Professor Dane Morgan

251. 
     First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

     Article • Journal of Nuclear Materials, June 2014, Elsevier

     Professor Dane Morgan

252. 
     Preface

     Article • Journal of Nuclear Materials, June 2014, Elsevier

     Professor Dane Morgan

253. 
     Perovskite oxides: New candidate materials for low work function electron emitters

     Article • April 2014, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

254. 
     Anomalous Interface and Surface Strontium Segregation in (La 1– y Sr y ) 2 CoO 4±δ /La 1– x Sr x CoO 3−δ Heterostructured Thin Films

     Article • The Journal of Physical Chemistry Letters, March 2014, American Chemical Society (ACS)

     Mr Wesley T Hong, Professor Dane Morgan

255. 
     Catalytic Activity of (001)-AO and BO2 Surfaces of Transition Metal Perovskites: Case of LaCrO3

     Article • ECS Transactions, March 2014, The Electrochemical Society

     Professor Dane Morgan

256. 
     Experimental and ab initio study of enhanced resistance to amorphization of nanocrystalline silicon carbide under electron irradiation

     Article • Journal of Nuclear Materials, February 2014, Elsevier

     Professor Dane Morgan

257. 
     First-principles molecular dynamics modeling of the LiCl–KCl molten salt system

     Article • Computational Materials Science, February 2014, Elsevier

     Professor Dane Morgan

258. 
     Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures

     Article • New Journal of Physics, January 2014, Institute of Physics Publishing

     Professor Dane Morgan

259. 
     Joint experimental and computational 17O solid state NMR study of Brownmillerite Ba2In2O5

     Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

     Professor Dane Morgan

260. 
     Strontium influence on the oxygen electrocatalysis of La2−xSrxNiO4±δ (0.0 ≤ xSr ≤ 1.0) thin films

     Article • Journal of Materials Chemistry A, January 2014, Royal Society of Chemistry

     Mr Wesley T Hong, Professor Dane Morgan

261. 
     Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide

     Article • Acta Materialia, January 2014, Elsevier

     Professor Dane Morgan

262. 
     Correlation and relativistic effects in U metal and U-Zr alloy: Validation ofab initioapproaches

     Article • Physical Review B, December 2013, American Physical Society (APS)

     Professor Dane Morgan

263. 
     Effect of Grain Boundary Stresses on Sink Strength

     Article • Materials Research Letters, December 2013, Taylor & Francis

     Professor Dane Morgan

264. 
     Thermodynamic modeling of the U–Zr system – A revisit

     Article • Journal of Nuclear Materials, November 2013, Elsevier

     Professor Dane Morgan

265. 
     Thermodynamics of Al-substitution in Fe-oxyhydroxides

     Article • Geochimica et Cosmochimica Acta, November 2013, Elsevier

     Professor Dane Morgan

266. 
     Amorphization Driven by Defect-Induced Mechanical Instability

     Article • Physical Review Letters, October 2013, American Physical Society (APS)

     Professor Dane Morgan

267. 
     Energy barriers for point-defect reactions in3C-SiC

     Article • Physical Review B, August 2013, American Physical Society (APS)

     Professor Dane Morgan

268. 
     Tuning the Spin State in LaCoO 3 Thin Films for Enhanced High-Temperature Oxygen Electrocatalysis

     Article • The Journal of Physical Chemistry Letters, August 2013, American Chemical Society (ACS)

     Mr Wesley T Hong, Professor Dane Morgan

269. 
     Ab initio study of structurally bound water at cation vacancy sites in Fe- and Al-oxyhydroxide materials

     Article • Geochimica et Cosmochimica Acta, August 2013, Elsevier

     Professor Dane Morgan

270. 
     Cs and Ag co-incorporation in cubic silicon carbide

     Article • Journal of Nuclear Materials, August 2013, Elsevier

     Professor Dane Morgan

271. 
     Ab initio energetics of charge compensating point defects: A case study on MgO

     Article • Computational Materials Science, June 2013, Elsevier

     Professor Dane Morgan

272. 
     DFT-based prediction of fission product sorption on carbon structures under O2 ingress conditions

     Article • Journal of Nuclear Materials, June 2013, Elsevier

     Professor Dane Morgan

273. 
     Emission energy barriers of scandate surfaces with adsorbed Ba and Ba-O using density functional theory

     Article • May 2013, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

274. 
     Spin state of iron in Fe3O

     Article • Physical Review B, April 2013, American Physical Society (APS)

     Professor Dane Morgan

275. 
     Spatially Resolved Mapping of Oxygen Reduction/Evolution Reaction on Solid-Oxide Fuel Cell Cathodes with Sub-10 nm Resolution

     Article • ACS Nano, April 2013, American Chemical Society (ACS)

     Ptofessor Francesco Ciucci, Professor Dane Morgan

276. 
     Dependence on grain boundary structure of radiation induced segregation in a 9wt.% Cr model ferritic/martensitic steel

     Article • Journal of Nuclear Materials, April 2013, Elsevier

     Professor Dane Morgan

277. 
     A-Site Diffusion in La1-xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

     Article • ECS Transactions, April 2013, The Electrochemical Society

     Professor Dane Morgan

278. 
     Including Magnetic Contributions in LaMnO3 Defect Models

     Article • ECS Transactions, April 2013, The Electrochemical Society

     Professor Dane Morgan

279. 
     In Situ Anomalous Small-Angle X-ray Scattering Study of Fuel Cell Catalyst Degradation in Aqueous and Membrane Electrode Assembly Environments

     Article • ECS Transactions, March 2013, The Electrochemical Society

     Professor Dane Morgan

280. 
     PEMFC Nanoparticle Catalyst Dealloying from Kinetic Monte Carlo Simulations

     Article • ECS Transactions, March 2013, The Electrochemical Society

     Professor Dane Morgan

281. 
     Erratum: Atomistic modeling of As diffusion in ZnO [Phys. Rev. B85, 064106 (2012)]

     Article • Physical Review B, March 2013, American Physical Society (APS)

     Professor Dane Morgan

282. 
     Publisher's Note: Stable interstitial dopant–vacancy complexes in ZnO [Phys. Rev. B85, 195207 (2012)]

     Article • Physical Review B, February 2013, American Physical Society (APS)

     Professor Dane Morgan

283. 
     A-Site Diffusion in La1 −xSrxMnO3: Ab Initio and Kinetic Monte Carlo Calculations

     Article • Journal of The Electrochemical Society, January 2013, The Electrochemical Society

     Professor Dane Morgan

284. 
     Effect of anomalous compressibility on Fe diffusion in ferropericlase throughout the spin crossover in the lower mantle

     Article • Earth and Planetary Science Letters, January 2013, Elsevier

     Professor Dane Morgan

285. 
     Role of recombination kinetics and grain size in radiation-induced amorphization

     Article • Physical Review B, December 2012, American Physical Society (APS)

     Professor Dane Morgan

286. 
     Diffusion of transition metals in periclase by experiment and first-principles, with implications for core–mantle equilibration during metal percolation

     Article • Earth and Planetary Science Letters, December 2012, Elsevier

     Professor Dane Morgan

287. 
     Modeling Deep Burn TRISO particle nuclear fuel

     Article • Journal of Nuclear Materials, November 2012, Elsevier

     Professor Dane Morgan

288. 
     Carbon tri-interstitial defect: A model for the DIIcenter

     Article • Physical Review B, October 2012, American Physical Society (APS)

     Professor Dane Morgan

289. 
     In Situ Anomalous Small-Angle X-ray Scattering Studies of Platinum Nanoparticle Fuel Cell Electrocatalyst Degradation

     Article • Journal of the American Chemical Society, September 2012, American Chemical Society (ACS)

     Professor Dane Morgan

290. 
     Ab initiostudy of the strain dependent thermodynamics of Bi doping in GaAs

     Article • Physical Review B, August 2012, American Physical Society (APS)

     Professor Dane Morgan

291. 
     Intrinsic defects and conduction characteristics of Sc2O

     Article • Physical Review B, August 2012, American Physical Society (APS)

     Professor Dane Morgan

292. 
     A review of fission product sorption in carbon structures

     Article • Journal of Nuclear Materials, July 2012, Elsevier

     Professor Dane Morgan

293. 
     Head-to-head Inversion Domain Boundaries in Sb-doped p-type ZnO Nanowires

     Article • Microscopy and Microanalysis, July 2012, Oxford University Press (OUP)

     Professor Dane Morgan

294. 
     Structural and Elemental Analysis of Heavily- Doped ZnO

     Article • Microscopy and Microanalysis, July 2012, Oxford University Press (OUP)

     Professor Dane Morgan

295. 
     AFLOW: An automatic framework for high-throughput materials discovery

     Article • Computational Materials Science, June 2012, Elsevier

     Professor Dane Morgan

296. 
     Modeling radiation induced segregation in Ni–Cr model alloys from first principles

     Article • Journal of Nuclear Materials, June 2012, Elsevier

     Professor Dane Morgan

297. 
     Preface

     Article • Journal of Nuclear Materials, June 2012, Elsevier

     Professor Dane Morgan

298. 
     Stable interstitial dopant–vacancy complexes in ZnO

     Article • Physical Review B, May 2012, American Physical Society (APS)

     Professor Dane Morgan

299. 
     Growth Trajectories and Coarsening Mechanisms of Metal Nanoparticle Electrocatalysts

     Article • ChemCatChem, May 2012, Wiley

     Professor Dane Morgan

300. 
     First-principles study of Cs and Sr sorption on carbon structures

     Article • Journal of Applied Physics, May 2012, American Institute of Physics

     Professor Dane Morgan

301. 
     Thermodynamics and Hysteresis of Oxide Formation and Removal on Platinum (111) Surfaces

     Article • The Journal of Physical Chemistry C, April 2012, American Chemical Society (ACS)

     Professor Dane Morgan

302. 
     Ab initio model of intrinsic defects in Sc<inf>2</inf>O<inf>3</inf> for thermionic cathode systems

     Article • April 2012, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

303. 
     Radiation interaction with tilt grain boundaries in β-SiC

     Article • Journal of Applied Physics, March 2012, American Institute of Physics

     Professor Dane Morgan

304. 
     Atomistic modeling of As diffusion in ZnO

     Article • Physical Review B, February 2012, American Physical Society (APS)

     Professor Dane Morgan

305. 
     Stable p-Type Conduction from Sb-Decorated Head-to-Head Basal Plane Inversion Domain Boundaries in ZnO Nanowires

     Article • Nano Letters, February 2012, American Chemical Society (ACS)

     Professor Dane Morgan

306. 
     An ab initio study of Ti–Y–O nanocluster energetics in nanostructured ferritic alloys

     Article • Acta Materialia, February 2012, Elsevier

     Professor Dane Morgan

307. 
     Cs diffusion in cubic silicon carbide

     Article • Journal of Nuclear Materials, February 2012, Elsevier

     Professor Dane Morgan

308. 
     Ab initio and empirical defect modeling of LaMnO3±δfor solid oxidefuel cell cathodes

     Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

     Professor Dane Morgan

309. 
     Cation interdiffusion model for enhanced oxygen kinetics at oxide heterostructure interfaces

     Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

     Professor Dane Morgan

310. 
     Surface strontium enrichment on highly active perovskites for oxygen electrocatalysis in solid oxide fuel cells

     Article • Energy & Environmental Science, January 2012, Royal Society of Chemistry

     Professor Dane Morgan

311. 
     Application of Pt Nanoparticle Dissolution and Oxidation Modeling to Understanding Degradation in PEM Fuel Cells

     Article • Journal of The Electrochemical Society, January 2012, The Electrochemical Society

     Professor Dane Morgan

312. 
     Diffusion of Ag alongΣ3 grain boundaries in 3C-SiC

     Article • Physical Review B, December 2011, American Physical Society (APS)

     Professor Dane Morgan

313. 
     Effects of spin transition on diffusion of Fe2+in ferropericlase in Earth's low...

     Article • Physical Review B, November 2011, American Physical Society (APS)

     Professor Dane Morgan

314. 
     Ab initio based rate theory model of radiation induced amorphization in β-SiC

     Article • Journal of Nuclear Materials, July 2011, Elsevier

     Professor Dane Morgan

315. 
     Ab initio and thermodynamic modelling of alloying effects on activity of sacrificial aluminium anodes

     Article • Corrosion Science, May 2011, Elsevier

     Professor Dane Morgan

316. 
     Strain Effects on Defect Chemistry in Epitaxial Perovskite Thin Films for Solid Oxide Fuel Cells

     Article • ECS Transactions, April 2011, The Electrochemical Society

     Professor Dane Morgan

317. 
     Assessment of radiation-induced segregation mechanisms in austenitic and ferritic–martensitic alloys

     Article • Journal of Nuclear Materials, April 2011, Elsevier

     Dr Janelle P Wharry, Professor Dane Morgan

318. 
     Ab-initio based modeling of diffusion in dilute bcc Fe–Ni and Fe–Cr alloys and implications for radiation induced segregation

     Article • Journal of Nuclear Materials, April 2011, Elsevier

     Professor Dane Morgan

319. 
     Epitaxial Strain-Induced Chemical Ordering in La0.5Sr0.5CoO3−δ Films on SrTiO3

     Article • Chemistry of Materials, January 2011, American Chemical Society (ACS)

     Professor Dane Morgan

320. 
     Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

     Article • Energy & Environmental Science, January 2011, Royal Society of Chemistry

     Professor Dane Morgan

321. 
     Ag diffusion in cubic silicon carbide

     Article • Journal of Nuclear Materials, January 2011, Elsevier

     Professor Dane Morgan

322. 
     Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys

     Article • Journal of Nuclear Materials, October 2010, Elsevier

     Professor Dane Morgan

323. 
     New Understanding of Pt Surface Area Loss in PEMFC's: Temperature Effects

     Article • ECS Transactions, October 2010, The Electrochemical Society

     Professor Dane Morgan

324. 
     Effects of grain size and grain boundaries on defect production in nanocrystalline 3C–SiC

     Article • Acta Materialia, May 2010, Elsevier

     Professor Dane Morgan

325. 
     First-principles calculation aided thermodynamic modeling of the Mo–Re system

     Article • Intermetallics, April 2010, Elsevier

     Professor Dane Morgan

326. 
     Assessing Concentration Dependence of FCC Metal Alloy Diffusion Coefficients Using Kinetic Monte Carlo

     Article • Journal of Phase Equilibria and Diffusion, March 2010, Springer Science + Business Media

     Professor Dane Morgan

327. 
     Ab initio study of point defect structures and energetics in ZrC

     Article • Journal of Applied Physics, March 2010, American Institute of Physics

     Professor Dane Morgan

328. 
     Ab initioinvestigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes

     Article • Physical Review B, February 2010, American Physical Society (APS)

     Professor Dane Morgan

329. 
     Surface chemical analysis and ab initio investigations of CsI coated C fiber cathodes for high power microwave sources

     Article • Journal of Applied Physics, February 2010, American Institute of Physics

     Professor Dane Morgan

330. 
     Impact of substitutional and interstitial carbon defects on lattice parameters in MgB2

     Article • Journal of Applied Physics, January 2010, American Institute of Physics

     Professor Dane Morgan

331. 
     Ab initioenergetics ofLaBO3(

     Article • Physical Review B, December 2009, American Physical Society (APS)

     Professor Dane Morgan

332. 
     Density Functional Theory Study of Ferrihydrite and Related Fe-Oxyhydroxides

     Article • Chemistry of Materials, November 2009, American Chemical Society (ACS)

     Professor Dane Morgan

333. 
     First Principles Investigation of Oxygen Vacancies in Columbite MNb2O6 (M = Mn, Fe, Co, Ni, Cu)

     Article • Chemistry of Materials, October 2009, American Chemical Society (ACS)

     Professor Dane Morgan

334. 
     Ab initio Defect Energetics in LaBO3 Perovskite Solid Oxide Fuel Cell Materials

     Article • ECS Transactions, September 2009, The Electrochemical Society

     Professor Dane Morgan

335. 
     Oxide Formation and Removal on Pt Surfaces Under Potential Cycled Conditions

     Article • ECS Transactions, September 2009, The Electrochemical Society

     Professor Dane Morgan

336. 
     Prediction of Surface Oxygen Vacancy Concentrations of (La1-xSrx)MnO3

     Article • ECS Transactions, September 2009, The Electrochemical Society

     Professor Dane Morgan

337. 
     Mössbauer modeling to interpret the spin state of iron in (Mg,Fe)SiO3perovskite

     Article • Geophysical Research Letters, August 2009, American Geophysical Union (AGU)

     Professor Dane Morgan

338. 
     Effect of tetragonal lattice distortion of Co70Fe30 on the tunneling magnetoresistance of AlO x based magnetic tunnel junction

     Article • Applied Physics A, July 2009, Springer Science + Business Media

     Professor Dane Morgan

339. 
     Thermodynamic modeling of the Cr–Ir binary system using the cluster/site approximation (CSA) coupling with first-principles energetic calculation

     Article • Calphad, June 2009, Elsevier

     Professor Dane Morgan

340. 
     Ab initio investigation of the surface properties of dispenser B-type and scandate thermionic emission cathodes

     Article • Applied Physics Letters, May 2009, American Institute of Physics

     Professor Dane Morgan

341. 
     Electronic and magnetic structures of the postperovskite-type Fe 2 O 3 and implications for planetary magnetic records and deep interiors

     Article • Proceedings of the National Academy of Sciences, April 2009, Proceedings of the National Academy of Sciences

     Professor Dane Morgan

342. 
     Surface chemical analysis of cesium-iodide (CsI) coated carbon (C) fibers and thin films for field emission applications

     Article • April 2009, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

343. 
     First principles study of Li diffusion inI-Li2NiO

     Article • Physical Review B, January 2009, American Physical Society (APS)

     Professor Dane Morgan

344. 
     Pt nanoparticle stability in PEM fuel cells: influence of particle size distribution and crossover hydrogen

     Article • Energy & Environmental Science, January 2009, Royal Society of Chemistry

     Professor Dane Morgan

345. 
     Experimental investigation and thermodynamic modeling of the Ni–Al–Ru ternary system

     Article • Acta Materialia, January 2009, Elsevier

     Professor Dane Morgan

346. 
     Thermodynamic modeling of the Cr–Pt binary system using the cluster/site approximation coupling with first-principles energetics calculation

     Article • Acta Materialia, November 2008, Elsevier

     Professor Dane Morgan

347. 
     Nondilute diffusion from first principles: Li diffusion inLix

     Article • Physical Review B, September 2008, American Physical Society (APS)

     Professor Dane Morgan

348. 
     Modeling of phase stability of the fcc phases in the Ni–Ir–Al system using the cluster/site approximation method coupling with first-principles calculations

     Article • Acta Materialia, June 2008, Elsevier

     Professor Dane Morgan

349. 
     An ab-initio molecular model of the Scandate cathode

     Article • May 2008, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

350. 
     Crystal structure effect of ferromagnetic electrode on tunneling magnetoresistance

     Article • Acta Materialia, April 2008, Elsevier

     Professor Dane Morgan

351. 
     Origin of the dependence of magnetoresistance on the composition of Co100−xFex electrodes in magnetic tunnel junctions

     Article • Journal of Applied Physics, March 2008, American Institute of Physics

     Professor Dane Morgan

352. 
     Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1−x,Fex)SiO3

     Article • Earth and Planetary Science Letters, January 2008, Elsevier

     Professor Dane Morgan

353. 
     Report from the third workshop on future directions of solid-state chemistry: The status of solid-state chemistry and its impact in the physical sciences

     Article • Progress in Solid State Chemistry, January 2008, Elsevier

     Professor Dane Morgan

354. 
     Instability of Supported Platinum Nanoparticles in Low-Temperature Fuel Cells

     Article • Topics in Catalysis, November 2007, Springer Science + Business Media

     Professor Dane Morgan

355. 
     Ab initio study of the effects of thin CsI coatings on the work function of graphite cathodes

     Article • Applied Physics Letters, October 2007, American Institute of Physics

     Professor Dane Morgan

356. 
     New Insights in the Modification of the Work Function of Cathode Materials due to Thin Surface Coatings using Ab-initio Modelling

     Article • May 2007, Institute of Electrical & Electronics Engineers (IEEE)

     Professor Dane Morgan

357. 
     Data-Mining-Driven Quantum Mechanics for the Prediction of Structure

     Article • MRS Bulletin, December 2006, Springer Science + Business Media

     Professor Dane Morgan

358. 
     Phase Diagram of Mg Insertion into Chevrel Phases, Mg x Mo 6 T 8 (T = S, Se). 1. Crystal Structure of the Sulfides

     Article • Chemistry of Materials, November 2006, American Chemical Society (ACS)

     Professor Doron Aurbach, Professor Dane Morgan

359. 
     Predicting crystal structure by merging data mining with quantum mechanics

     Article • Nature Materials, July 2006, Springer Science + Business Media

     Professor Dane Morgan

360. 
     Coarsening of Pt Nanoparticles in Proton Exchange Membrane Fuel Cells upon Potential Cycling

     Article • ECS Transactions, June 2006, The Electrochemical Society

     Professor Dane Morgan

361. 
     Ultra-Fast Evaluation of Protein Energies Directly from Sequence

     Article • PLoS Computational Biology, June 2006, PLOS

     Professor Dane Morgan

362. 
     Spin transitions in the Fe x Mn 1 − x S 2 system

     Article • Physical Review B, March 2006, American Physical Society (APS)

     Professor Gerbrand Ceder, Professor Dane Morgan

363. 
     Ab initiostudy of the composition dependence of the pressure-induced spin transition in the (Mg1−x,Fex)O system

     Article • Geophysical Research Letters, January 2006, American Geophysical Union (AGU)

     Professor Dane Morgan

364. 
     Phase Stability of Nickel Hydroxides and Oxyhydroxides

     Article • Journal of The Electrochemical Society, January 2006, The Electrochemical Society

     Professor Dane Morgan

365. 
     Thermodynamics of spinel LixTiO2 from first principles

     Article • Chemical Physics, October 2005, Elsevier

     Professor Dane Morgan

366. 
     Coarse-Graining Protein Energetics in Sequence Variables

     Article • Physical Review Letters, September 2005, American Physical Society (APS)

     Professor Gerbrand Ceder, Professor Dane Morgan

367. 
     Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

     Article • Calphad, September 2005, Elsevier

     Professor Dane Morgan

368. 
     Instability of Pt∕C Electrocatalysts in Proton Exchange Membrane Fuel Cells

     Article • Journal of The Electrochemical Society, January 2005, The Electrochemical Society

     Professor Dane Morgan

369. 
     First-principles prediction of redox potentials in transition-metal compounds withLDA+U

     Article • Physical Review B, December 2004, American Physical Society (APS)

     Professor Dane Morgan

370. 
     High-throughput and data mining with ab initio methods

     Article • Measurement Science and Technology, December 2004, Institute of Physics Publishing

     Professor Dane Morgan

371. 
     Electrochemical modeling of intercalation processes with phase field models

     Article • Electrochimica Acta, October 2004, Elsevier

     Professor Dane Morgan

372. 
     The electronic structure and band gap of LiFePO4 and LiMnPO4

     Article • Solid State Communications, October 2004, Elsevier

     Professor Dane Morgan

373. 
     Phase separation inLix

     Article • Physical Review B, May 2004, American Physical Society (APS)

     Professor Dane Morgan

374. 
     Li Conductivity in Li[sub x]MPO[sub 4] (M = Mn, Fe, Co, Ni) Olivine Materials

     Article • Electrochemical and Solid-State Letters, January 2004, The Electrochemical Society

     Professor Dane Morgan

375. 
     Predicting Crystal Structures with Data Mining of Quantum Calculations

     Article • Physical Review Letters, September 2003, American Physical Society (APS)

     Professor Gerbrand Ceder, Professor Dane Morgan

376. 
     First-principles study of the structure of stoichiometric and Mn-deficient MnO2

     Article • Journal of Solid State Chemistry, July 2003, Elsevier

     Professor Dane Morgan

377. 
     Automatic construction, implementation and assessment of Pettifor maps

     Article • Journal of Physics Condensed Matter, June 2003, Institute of Physics Publishing

     Professor Dane Morgan

378. 
     Experimental and computational study of the structure and electrochemical properties of monoclinic LixM2(PO4)3 compounds

     Article • Journal of Power Sources, June 2003, Elsevier

     Professor Dane Morgan

379. 
     First-principles study of magnetism in spinel MnO 2

     Article • April 2003, American Physical Society (APS)

     Professor Gerbrand Ceder, Professor Dane Morgan

380. 
     Data Mining Approach to Ab-Initio Prediction of Crystal Structure

     Article • MRS Proceedings, January 2003, Cambridge University Press

     Professor Gerbrand Ceder, Professor Dane Morgan

381. 
     First-principles study of the stability and electronic structure of metal hydrides

     Article • October 2002, American Physical Society (APS)

     Professor Dane Morgan

382. 
     Experimental and Computational Study of the Structure and Electrochemical Properties of LixM2(PO4)3 Compounds with the Monoclinic and Rhombohedral Structure

     Article • Chemistry of Materials, October 2002, American Chemical Society (ACS)

     Professor Dane Morgan

383. 
     First Principles Study of H-insertion in MnO2

     Article • Journal of Solid State Chemistry, June 2002, Elsevier

     Professor Dane Morgan

384. 
     Understanding the Formation Energy of Transition Metal Hydrides

     Article • MRS Proceedings, January 2002, Springer Science + Business Media

     Professor Dane Morgan

385. 
     First-principles investigation of the cooperative Jahn-Teller effect for octahedrally coordinated transition-metal ions

     Article • May 2001, American Physical Society (APS)

     Professor Dane Morgan

386. 
     Phase transformations and volume changes in spinel LixMn2O4

     Article • Solid State Ionics, November 2000, Elsevier

     Professor Dane Morgan

387. 
     First-principles study of native point defects in ZnO

     Article • June 2000, American Physical Society (APS)

     Professor Dane Morgan

388. 
     First-principles alloy theory in oxides

     Article • Modelling and Simulation in Materials Science and Engineering, May 2000, Institute of Physics Publishing

     Professor Dane Morgan

389. 
     Vibrational thermodynamics: coupling of chemical order and size effects

     Article • Modelling and Simulation in Materials Science and Engineering, May 2000, Institute of Physics Publishing

     Professor Dane Morgan

390. 
     Phase Separation Tendencies of Aluminum‐Doped Transition‐Metal Oxides  ( LiAl1 − x  M  x  O 2 )  in the α ‐ NaFeO2 Crystal Structure

     Article • Journal of The Electrochemical Society, December 1999, The Electrochemical Society

     Professor Dane Morgan

391. 
     Local environment effects in the vibrational properties of disordered alloys: An embedded-atom method study of Ni3Al and Cu3Au

     Article • Journal of Phase Equilibria and Diffusion, December 1998, Springer Science + Business Media

     Professor Dane Morgan

392. 
     Embedded atom method calculations of vibrational thermodynamic properties of ordered and disordered Ni3Al

     Article • Computational Materials Science, February 1998, Elsevier

     Professor Dane Morgan

393. 
     Vibrational spectra in ordered and disorderedNi3...

     Article • September 1997, American Physical Society (APS)

     Professor Dane Morgan

394. 
     Toward a total energy tight-binding Hamiltonian based on the linear-muffin-tin-orbital method

     Article • Computational Materials Science, May 1997, Elsevier

     Professor Dane Morgan

395. 
     Diffusion-limited reactions in spherical cavities

     Article • The Journal of Chemical Physics, June 1992, American Institute of Physics

     Professor Dane Morgan