Structural and elastic properties of ZrC under high pressure
Structural and elastic properties of ZrC under high pressure
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DOI：
10.1016/j.matchemphys.2009.02.031
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发表时间：
2009-06-15
影响因子：
4.6
通讯作者：
Gao, Tao
中科院分区：
文献类型：
--
作者：
Fu, Hongzhi;Peng, Weimin;Gao, Tao
本文在密度泛函理论的框架下，采用局域密度近似下的模守恒赝势方法，研究了ZrC在高压下的结构和弹性性质。计算的归一化体积的压力依赖性与实验结果非常一致。给出了（a-a（0））/a（0）、（V-V-0）/V-0、韧性/脆性、弹性常数C-ij（GPa）、剪切模量C '、体积模量B、剪切模量G（GPa）、杨氏模量E（GPa）、泊松比σ和各向异性因子A随压力的变化关系。通过准谐德拜模型，我们还研究了ZrC的热力学性质。热膨胀与温度和压力的关系、热力学参数X（X.计算了ZrC在不同压力和温度下的比热容。(C)2009 Elsevier B. V.保留所有权利。
We have investigated the structural and elastic properties of ZrC under high pressures using the norm-conserving pseudopotentials within the local density approximation in the frame of density-functional theory. The calculated pressure dependence of the normalized volume is in excellent agreement with the experimental results. The (a - a(0))/a(0), (V - V-0)/V-0, the ductile/brittle, the elastic constants C-ij (GPa), shear modulus C', bulk modulus B, shear modulus G (GPa), Young's modulus E (Gpa), Poisson's ratio sigma and anisotropy factor A as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also study the thermodynamic properties of ZrC. The thermal expansion versus temperature and pressure, the thermodynamic parameters X (X. Debye temperature or specific heat) with pressure P, and the heat capacity of ZrC at various pressures and temperatures are estimated. (C) 2009 Elsevier B.V. All rights reserved.