All Stories

  1. Higher Dimensionality in the Mg–Co–B System: Synthesis and Structure of Incommensurate Composite Mg 1+ε Co 4 B 4

    Article • Journal of the American Chemical Society, December 2025, American Chemical Society (ACS)

    Yang Sun

  2. Phase-Rearrangement-Induced Atomic Replacement toward Customizing Noble-Metal Intermetallics

    Article • Journal of the American Chemical Society, December 2025, American Chemical Society (ACS)

    Yang Sun

  3. Discovery and Synthesis of a Family of Boride Altermagnets

    Article • Journal of the American Chemical Society, August 2025, American Chemical Society (ACS)

    Yang Sun

  4. The Fe-Ni phase diagram and the Earth’s inner core structure

    Article • Science Advances, June 2025, American Association for the Advancement of Science

    Renata Wentzcovitch, Yang Sun

  5. Grain boundary amorphization as a strategy to mitigate lithium dendrite growth in solid-state batteries

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

    Yang Sun

  6. Theoretical Lower Limit of Coercive Field in Ferroelectric Hafnia

    Article • Physical Review X, May 2025, American Physical Society (APS)

    Yang Sun

  7. Unveiling migration mechanisms of Mg and Sc atoms at ScAlMgO4-GaN interfaces

    Article • Surfaces and Interfaces, May 2025, Elsevier

    Yang Sun

  8. Understanding the two-step nucleation of iron at Earth's inner core conditions: A comparative molecular dynamics study

    Article • Physical Review B, April 2025, American Physical Society (APS)

    Yang Sun

  9. An improved quantum algorithm of the multislice method

    Article • iScience, April 2025, Elsevier

    Yang Sun

  10. 2D Metastable‐Phase Hafnium Oxide Triggers Hydrogen Spillover for Boosting Hydrogen Production

    Article • Advanced Materials, February 2025, Wiley

    Yang Sun

  11. Anticorrelation between electron-phonon coupling strength and stability of ternary metal diborides

    Article • Physical Review B, January 2025, American Physical Society (APS)

    Yang Sun

  12. Progress in the study of the composition, structure and nucleation of the Earth′s core

    Article • Bulletin of Mineralogy Petrology and Geochemistry, January 2025, China Science Publishing & Media Ltd.

    Yang Sun

  13. High-temperature superconductivity of ternary Ca4

    Article • Physical Review B, December 2024, American Physical Society (APS)

    Yang Sun

  14. Accelerated Exploration of Empty Material Compositional Space: Mg–Fe–B Ternary Metal Borides

    Article • Journal of the American Chemical Society, November 2024, American Chemical Society (ACS)

    Yang Sun

  15. Melting temperature of iron under the Earth’s inner core condition from deep machine learning

    Article • Geoscience Frontiers, November 2024, Elsevier

    Yang Sun

  16. Computational electron–phonon superconductivity: from theoretical physics to material science

    Article • Journal of Physics Condensed Matter, October 2024, Institute of Physics Publishing

    Yang Sun

  17. Elasticity and acoustic velocities of δ−AlOOH at extreme conditions: A methodology assessment

    Article • Physical Review Materials, October 2024, American Physical Society (APS)

    Yang Sun

  18. Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo3B2 Featuring a Rumpled Kagomé Network

    Article • Chemistry of Materials, September 2024, American Chemical Society (ACS)

    Yang Sun

  19. When van der Waals Met Kagome: A 2D Antimonide with a Vanadium-Kagome Network

    Article • Journal of the American Chemical Society, September 2024, American Chemical Society (ACS)

    Yang Sun

  20. A quantum algorithm of multislice method

    Article • Results in Physics, July 2024, Elsevier

    Yang Sun

  21. Deep‐Learning‐Based Prediction of the Tetragonal → Cubic Transition in Davemaoite

    Article • Geophysical Research Letters, June 2024, American Geophysical Union (AGU)

    Yang Sun

  22. Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides

    Article • Journal of the American Chemical Society, June 2024, American Chemical Society (ACS)

    Yang Sun

  23. High-Throughput Screening for Boride Superconductors

    Article • Inorganic Chemistry, April 2024, American Chemical Society (ACS)

    Yang Sun

  24. Exploring the Relationship between Composition and Li-Ion Conductivity in the Amorphous Li–La–Zr–O System

    Article • ACS Materials Letters, April 2024, American Chemical Society (ACS)

    Yang Sun

  25. Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions

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

    Yang Sun

  26. Probing the state of hydrogen in δ−AlOOH at mantle conditions with machine learning potential

    Article • Physical Review Research, March 2024, American Physical Society (APS)

    Yang Sun

  27. Thermoelastic properties of bridgmanite using deep-potential molecular dynamics

    Article • Physical Review B, March 2024, American Physical Society (APS)

    Yang Sun

  28. Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

    Article • Materials Today Physics, March 2024, Elsevier

    Yang Sun

  29. Strain effects on the lattice thermal conductivity of monolayer CrOCl: A first-principles study

    Article • Materials Today Communications, March 2024, Elsevier

    Yang Sun

  30. Ni’s robust effect on the formation and structure of Earth's inner core

    Article • Proceedings of the National Academy of Sciences, January 2024, Proceedings of the National Academy of Sciences

    Renata Wentzcovitch, Yang Sun

  31. Metallization and spin fluctuations in Cu-doped lead apatite

    Article • Physical Review Materials, November 2023, American Physical Society (APS)

    Yang Sun

  32. Structural prediction of Fe-Mg-O compounds at super-Earth's pressures

    Article • Physical Review Materials, November 2023, American Physical Society (APS)

    Yang Sun

  33. Prediction of Van Hove singularity systems in ternary borides

    Article • npj Computational Materials, October 2023, Springer Science + Business Media

    Yang Sun

  34. Effect of doping on the phase stability and superconductivity in LaH10

    Article • Physical Review Materials, October 2023, American Physical Society (APS)

    Yang Sun, Dr Artur Piotr Durajski

  35. Structure and dynamics of Fe90Si3O<...

    Article • Physical Review B, August 2023, American Physical Society (APS)

    Yang Sun

  36. Cylindrically symmetric rotating crystals observed in crystallization process of InSiO film

    Article • Science and Technology of Advanced Materials Methods, July 2023, Taylor & Francis

    Yang Sun

  37. Effect of nitrogen doping and pressure on the stability of LuH3

    Article • Physical Review B, July 2023, American Physical Society (APS)

    Yang Sun

  38. Mobility percolation as a source of Johari-Goldstein relaxation in glasses

    Article • Physical Review B, July 2023, American Physical Society (APS)

    Yang Sun, Professor Liang Gao

  39. FeO at Earth's core conditions described by a standard density functional

    Article • Proceedings of the National Academy of Sciences, July 2023, Proceedings of the National Academy of Sciences

    Renata Wentzcovitch, Yang Sun

  40. Ab Initio Melting Temperatures of Bcc and Hcp Iron Under the Earth’s Inner Core Condition

    Article • Geophysical Research Letters, March 2023, American Geophysical Union (AGU)

    Yang Sun

  41. Fundamental links between shear transformation, β ...

    Article • Acta Materialia, March 2023, Elsevier

    Yang Sun, Professor Liang Gao

  42. Superconductivity in the Li-B-C system at 100 GPa

    Article • Physical Review B, January 2023, American Physical Society (APS)

    Yang Sun

  43. Iron-rich Fe–O compounds at Earth’s core pressures

    Article • The Innovation, January 2023, Elsevier

    Yang Sun

  44. Establishment and validation of an electron inelastic mean free path database for narrow bandgap inorganic compounds with a machine learning approach

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Yang Sun

  45. Prediction of superconductivity in metallic boron–carbon compounds from 0 to 100 GPa by high-throughput screening

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Yang Sun

  46. High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides

    Article • Inorganic Chemistry, November 2022, American Chemical Society (ACS)

    Yang Sun

  47. Electron-phonon coupling strength from ab initio frozen-phonon approach

    Article • Physical Review Materials, July 2022, American Physical Society (APS)

    Yang Sun

  48. Intermediate spin state and the B1−B2 transition in ferropericlase

    Article • Physical Review Research, April 2022, American Physical Society (APS)

    Yang Sun

  49. Structure and motifs of iron oxides from 1 to 3 TPa

    Article • Physical Review Materials, April 2022, American Physical Society (APS)

    Yang Sun

  50. Thermodynamics of spin crossover in ferropericlase: an improved LDA + Usc calculation

    Article • Electronic Structure, February 2022, Institute of Physics Publishing

    Yang Sun

  51. Two-step nucleation of the Earth’s inner core

    Article • Proceedings of the National Academy of Sciences, January 2022, Proceedings of the National Academy of Sciences

    Yang Sun

  52. Transparent fluoride glass-ceramics with phase-selective crystallization for middle IR photonics

    Article • Journal of Materials Chemistry C, January 2022, Royal Society of Chemistry

    Yang Sun

  53. Magnetism and topological Hall effect in antiferromagnetic Ru2MnSn-based Heusler compounds

    Article • Journal of Magnetism and Magnetic Materials, November 2021, Elsevier

    Yang Sun

  54. Unconventional iron-magnesium compounds at terapascal pressures

    Article • Physical Review B, October 2021, American Physical Society (APS)

    Yang Sun

  55. Prediction of crystal structures and motifs in the Fe–Mg–O system at Earth’s core pressures

    Article • New Journal of Physics, June 2021, Institute of Physics Publishing

    Yang Sun

  56. Unveiling the mechanism of phase and morphology selections during the devitrification of Al-Sm amorphous ribbon

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

    Yang Sun

  57. Unveiling correlation between α2 relaxation and yielding behavior in metallic glasses

    Article • Physical Review B, March 2021, American Physical Society (APS)

    Yang Sun

  58. Machine learning approach for the prediction of electron inelastic mean free paths

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

    Yang Sun

  59. Topochemical Deintercalation of Li from Layered LiNiB: toward 2D MBene

    Article • Journal of the American Chemical Society, March 2021, American Chemical Society (ACS)

    Prof. Dr. Joke Hadermann, Yang Sun

  60. Crystallization of the P3Sn4 Phase upon Cooling P2Sn5 Liquid by Molecular Dynamics Simulation Using a Machine Learning Interatomic Potential

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

    Yang Sun

  61. Lithium nickel borides: evolution of [NiB] layers driven by Li pressure

    Article • Inorganic Chemistry Frontiers, January 2021, Royal Society of Chemistry

    Yang Sun

  62. Prediction of crystal structures and motifs in the Fe-Mg-O system at Earth’s core pressures

    Article • January 2021, European Association of Geochemistry

    Yang Sun

  63. Discovering rare-earth-free magnetic materials through the development of a database

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

    Yang Sun

  64. Spatial decomposition of magnetic anisotropy in magnets: Application to doped Fe16N

    Article • Physical Review B, October 2020, American Physical Society (APS)

    Yang Sun

  65. An ultra-incompressible Mn3N compound predicted by first-principles genetic algorithm

    Article • Journal of Applied Physics, August 2020, American Institute of Physics

    Yang Sun

  66. LDA+Usc calculations of phase relat...

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

    Yang Sun

  67. Unveiling the medium-range order in glass models and its role in glass formation

    Article • Physical Review B, June 2020, American Physical Society (APS)

    Yang Sun

  68. Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model

    Article • ACS Nano, June 2020, American Chemical Society (ACS)

    Yang Sun

  69. Measurement of the Low-Energy Electron Inelastic Mean Free Path in Monolayer Graphene

    Article • Physical Review Applied, April 2020, American Physical Society (APS)

    Yang Sun

  70. Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

    Article • Journal of Applied Physics, March 2020, American Institute of Physics

    Yang Sun

  71. Microstructure evolution during near- Tg annealing and its effect on shear banding in model alloys

    Article • Physical Review Materials, December 2019, American Physical Society (APS)

    Yang Sun

  72. Development of a semi-empirical potential suitable for molecular dynamics simulation of vitrification in Cu-Zr alloys

    Article • The Journal of Chemical Physics, December 2019, American Institute of Physics

    Yang Sun

  73. Unveiling the principle descriptor for predicting the electron inelastic mean free path based on a machine learning framework

    Article • Science and Technology of Advanced Materials, November 2019, Taylor & Francis

    Yang Sun

  74. Development of a deep machine learning interatomic potential for metalloid-containing Pd-Si compounds

    Article • November 2019, American Physical Society (APS)

    Yang Sun

  75. Theoretical prediction of a highly responsive material: Spin fluctuations and superconductivity in FeNiB2 system

    Article • Applied Physics Letters, October 2019, American Institute of Physics

    Yang Sun, Weiyi Xia

  76. From NaZn4Sb3 to HT-Na1–xZn4–ySb3: Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties

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

    Yang Sun

  77. Predicting Complex Relaxation Processes in Metallic Glass

    Article • Physical Review Letters, September 2019, American Physical Society (APS)

    Yang Sun

  78. Observation of η-Al41Sm5 reveals motif-aware structural evolution in Al-Sm alloys

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

    Yang Sun

  79. Competitive B2 and B33 Nucleation during Solidification of Ni50Zr50 Alloy: Molecular Dynamics Simulation and Classical Nucleation Theory

    Article • The Journal of Physical Chemistry C, February 2019, American Chemical Society (ACS)

    Yang Sun

  80. Effects of dopants on the glass forming ability in Al-based metallic alloy

    Article • Physical Review Materials, February 2019, American Physical Society (APS)

    Yang Sun

  81. Temperature dependence of the solid-liquid interface free energy of Ni and Al from molecular dynamics simulation of nucleation

    Article • The Journal of Chemical Physics, November 2018, American Institute of Physics

    Yang Sun, Weiyi Xia

  82. Fundamental Link between β Relaxation, Excess Wings, and Cage-Breaking in Metallic Glasses

    Article • The Journal of Physical Chemistry Letters, September 2018, American Chemical Society (ACS)

    Yang Sun

  83. Effect of samarium doping on the nucleation of fcc-aluminum in undercooled liquids

    Article • Scripta Materialia, September 2018, Elsevier

    Yang Sun

  84. A self-contained algorithm for determination of solid-liquid equilibria in an alloy system

    Article • Computational Materials Science, July 2018, Elsevier

    Yang Sun

  85. Molecular dynamics simulation of the solid-liquid interface migration in terbium

    Article • The Journal of Chemical Physics, June 2018, American Institute of Physics

    Yang Sun

  86. Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε-Al 60 Sm 11 Phase during Devitrification of Al-10.2 at.% Sm Glasses

    Article • Acta Materialia, May 2018, Elsevier

    Yang Sun

  87. A comparative study of Sm networks in Al-10 at.%Sm glass and associated crystalline phases

    Article • Philosophical Magazine Letters, April 2018, Taylor & Francis

    Yang Sun

  88. Structural and chemical orders in Ni64.5Zr35.5 metallic glass by molecular dynamics simulation

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

    Yang Sun

  89. Overcoming the Time Limitation in Molecular Dynamics Simulation of Crystal Nucleation: A Persistent-Embryo Approach

    Article • Physical Review Letters, February 2018, American Physical Society (APS)

    Yang Sun

  90. Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor

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

    Yang Sun

  91. Cooling rate dependence of structural order in Ni62Nb38 metallic glass

    Article • Journal of Applied Physics, January 2018, American Institute of Physics

    Yang Sun

  92. Structural connection between gallium crystals and near- T m liquids under ambient pressure

    Article • Scripta Materialia, January 2018, Elsevier

    Yang Sun

  93. Calculation of critical nucleation rates by the persistent embryo method: application to quasi hard sphere models

    Article • Soft Matter, January 2018, Royal Society of Chemistry

    Yang Sun

  94. Investigation of partitionless growth of ε-Al60Sm11 phase in Al-10 at% Sm liquid

    Article • Modelling and Simulation in Materials Science and Engineering, December 2017, Institute of Physics Publishing

    Yang Sun

  95. Growth and characterization of BaZnGa

    Article • The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics, October 2017, Taylor & Francis

    Yang Sun

  96. Structural hierarchy as a key to complex phase selection in Al-Sm

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

    Yang Sun

  97. Exploring new phases of Fe3−x Co x C for rare-earth-free magnets

    Article • Journal of Physics D Applied Physics, May 2017, Institute of Physics Publishing

    Yang Sun

  98. A scheme for the generation of Fe–P networks to search for low-energy LiFePO4 crystal structures

    Article • Journal of Materials Chemistry A, January 2017, Royal Society of Chemistry

    Yang Sun

  99. Crystal genes in a marginal glass-forming system of Ni50Zr50

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Yang Sun

  100. Si-centered capped trigonal prism ordering in liquid Pd82Si18 alloy study by first-principles calculations

    Article • RSC Advances, January 2017, Royal Society of Chemistry

    Yang Sun

  101. Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study

    Article • Materials Letters, January 2017, Elsevier

    Yang Sun

  102. Calculations of Energy-Loss Function for 26 Materials

    Article • Chinese Journal of Chemical Physics, December 2016, American Institute of Physics

    Yang Sun

  103. Cooling rate dependence of structural order in Al90Sm10 metallic glass

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

    Yang Sun

  104. Crystalline motifs serve as local ordering in the liquid and glasses

    Article • Scientific Reports, March 2016, Springer Science + Business Media

    Yang Sun

  105. Solute–solute correlations responsible for the prepeak in structure factors of undercooled Al-rich liquids: a molecular dynamics study

    Article • Journal of Physics Condensed Matter, May 2015, Institute of Physics Publishing

    Yang Sun

  106. Development of interatomic potentials appropriate for simulation of devitrification of Al 90 Sm 10 alloy

    Article • Modelling and Simulation in Materials Science and Engineering, April 2015, Institute of Physics Publishing

    Yang Sun

  107. Discovery of a metastable Al20Sm4 phase

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

    Yang Sun

  108. Local structure order in Pd78Cu6Si16 liquid

    Article • Scientific Reports, February 2015, Springer Science + Business Media

    Yang Sun

  109. Composition-dependent stability of the medium-range order responsible for metallic glass formation

    Article • Acta Materialia, December 2014, Elsevier

    Yang Sun

  110. A reverse Monte Carlo method for deriving optical constants of solids from reflection electron energy-loss spectroscopy spectra

    Article • Journal of Applied Physics, June 2013, American Institute of Physics

    Yang Sun

  111. Charging Effect in Plasma Etching Mask of Hole Array

    Article • Plasma Science and Technology, June 2013, Institute of Physics Publishing

    Yang Sun

  112. Systematic calculation of the surface excitation parameters for 22 materials

    Article • Surface and Interface Analysis, September 2012, Wiley

    Yang Sun

  113. A New Analytical Method in Surface Electron Spectroscopy: Reverse Monte Carlo Method

    Article • e-Journal of Surface Science and Nanotechnology, January 2012, Surface Science Society Japan

    Yang Sun