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

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

The isothermal bulk modulus, together with its temperature dependence, and the thermal expansion of diamond at various pressures were calculated from first principles in the [0, 30 GPa] and [0, 3000 K] pressure and temperature ranges, within the limits of the quasi-harmonic approximation (QHA). The...

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Bibliographic Details
Main Authors: Prencipe, M., Bruno, M., Nestola, F., De La Pierre, Marco, Nimis, P.
Format: Journal Article
Published: Mineralogical Society of America 2014
Subjects:
thermo-elastic properties
Diamond
ab initio calculations
thermal expansion
Online Access:http://hdl.handle.net/20.500.11937/6053

Internet

http://hdl.handle.net/20.500.11937/6053

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