First-principles calculations of thermodynamic properties of TiB2 at high pressure

被引：74

作者：

Peng, Feng ^{[1
]}

Fu, Hong-Zhi

Cheng, Xin-Lu

机构：

[1] Luoyang Normal Coll, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2007年 / 400卷 / 1-2期

基金：

中国国家自然科学基金; 高等学校博士学科点专项科研基金;

关键词：

equations of state; thermodynamic properties; generalized gradient approximation; TiB2;

D O I：

10.1016/j.physb.2007.06.020

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The equations of state (EOS) and other thermodynamic properties of TiB2 are investigated using ab initio plane-wave pseudopotential density functional theory method. The obtained results are in good agreement with the experimental measured data and other theoretical calculated ones. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of relative volume VI V-o on pressure P, cell volume V on temperature T, and Debye temperature 0 and specific heat C-v on pressure P are successfully obtained. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：83 / 87

页数：5

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