Elasticity of diamond at high pressures and temperatures

被引：34

作者：

Nunez Valdez, Maribel ^{[1
]}

Umemoto, Koichiro ^{[2
]}

Wentzcovitch, Renata M. ^{[1
,3
]}

机构：

[1] Univ Minnesota, Dept Chem Engn & Mat Sci, 421 Washington Ave SE, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Dept Geol & Geophys, Minneapolis, MN 55455 USA

[3] Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA

来源：

APPLIED PHYSICS LETTERS | 2012年 / 101卷 / 17期

基金：

美国国家科学基金会;

关键词：

MOLECULAR-DYNAMICS; POLYCRYSTALLINE DIAMOND; AB-INITIO; MODULI;

D O I：

10.1063/1.4754548

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We combine density functional theory within the local density approximation, the quasiharmonic approximation, and vibrational density of states to calculate single crystal elastic constants, and bulk and shear moduli of diamond at simultaneous high pressures and temperatures in the ranges of 0-500 GPa and 0-4800 K. Comparison with experimental values at ambient pressure and high temperature shows an excellent agreement with our first-principles results validating our method. We show that the anisotropy factor of diamond increases to 40% at high pressures and becomes temperature independent. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4754548]

引用

页数：4

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