What is it about?
This is a first principles calculation of both thermal expansion and compressibility of diamond as functions of temperature and pressure, by using one of the best computational approaches available for crystalline solids. Results are useful for the estimation of confinement pressure of mineral inclusions within diamond, which in turn, is a crucial datum for the understanding of processes of diamond formation within the Earth's mantle.
Featured Image
Why is it important?
The use of hybrid HF/DFT functionals assures a reliable estimation of thermoelastic properties of crystals as functions of temperature and pressure. In this case, the calculated bulk modulus of diamond at room temperature equals the best available experimental datum within the limit of the experimental error (less than 1GPa); the same is true for thermal expansion. High reliability is assured even at higher temperatures and pressures where accuracies of experimental data could be lower.
Read the Original
This page is a summary of: Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level, American Mineralogist, May 2014, GeoScienceWorld,
DOI: 10.2138/am.2014.4772.
You can read the full text:
Resources
Ab-initio determination of high-pressure and high-temperature thermoelastic and thermodynamic properties of low-spin (Mg1-xFex)O ferropericlase with x in the range [0.06,0.59]
First principles computation of thermo-elastic properties od Fe-periclase
High-pressure thermo-elastic properties of beryl (Al4Be6Si12O36) from ab initio calculations, and observations about the source of thermal expansion
General theory of thermal expansion and compressibility of a crystal, applied in the case of the mineral beryl.
Ab initio quantum-mechanical study of the effects of the inclusion of iron on thermoelastic and thermodynamic properties of periclase (MgO)
First-principles computation of the effect of inclusion of iron on the elastic properties of periclase
An Ab-initio assessment of thermo-elastic properties of CaCO3 polymorphs: Calcite case
First principles computation of thermo-elastic properties of calcite
Ab initio quantum-mechanical calculation of CaCO3 aragonite at high pressure: thermodynamic properties and comparison with experimental data
First principles computation of thermo-elastic properties of aragonite
Ab initio determination of the bulk modulus of the chromium nitride CrN
Thermo-elastic properties of CrN from first principles computation
First principles computatio of thermo-elastic properties of crystals
Structure, thermo-elastic properties and thermal expansion of crystals from first principles computations.
Compressibility of pyroxenes
First principles calculation of thermo-elastic properties of pyroxenes GeoItalia 2011, 19-23/9/2011, Torino (Italy)
Academy of Science (Torino, Italy)
Presentation given at the Academy of Science of Torino (Italy), concerning the state of the art of ab initio calculations of compressibility and thermal expansion of minerals, in view of applications in the Earth Sciences field. The presentation was one of the contributions to the meeting "Impact of Crystallography on Modern Science". Academy of Science, Torino, 25/06/2014.
Contributors
The following have contributed to this page
