Elastic and thermodynamic properties of ZrB2: First principle study

被引：25
|
作者：
Fu, Hongzhi [1 ]
Teng, Min [2 ]
Hong, Xinhua [3 ]
Lu, Ying [1 ]
Gao, Tao [4 ]
机构：
[1] Luoyang Normal Coll, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China
[2] Henan Judicial Police Vocat Coll, Zhengzhou 450002, Peoples R China
[3] Henan Inst Sci & Technol, Xinxiang 453003, Peoples R China
[4] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 03期
基金：
中国国家自然科学基金;
关键词：
ZrB2; Elastic properties; Ab initio calculations; AB-INITIO; CONSTANTS; CRYSTALS; TEMPERATURE; STABILITY; NBB2; GAN;
D O I：
10.1016/j.physb.2009.09.002
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The structural parameters, elastic constants and thermodynamic properties of ZrB2 under pressure are investigated by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). It is found that the elastic constants and the Debye temperature of ZrB2 increase monotonically and the anisotropies weaken with pressure. The thermal properties including the equation of state, the Gruneisen parameter gamma, the anisotropies Delta(p), Delta(S1) and Delta(S2), the heat capacity at various pressures and temperatures are estimated. (C) 2009 Published by Elsevier B.V.
引用
收藏
页码：846 / 851
页数：6
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