Ab initio study of lattice dynamics and thermal equation of state of Ni

被引：8
|
作者：
Zeng, Zhao-Yi [1 ]
Hu, Cui-E [1 ]
Cai, Ling-Cang [2 ]
Jing, Fu-Qian [2 ]
机构：
[1] Chongqing Normal Univ, Coll Phys & Elect Engn, Chongqing 400047, Peoples R China
[2] China Acad Engn Phys, Inst Fluid Phys, Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 03期
关键词：
Ni; Lattice dynamics; Equation of state; ELASTIC-CONSTANTS; HIGH-PRESSURE; TEMPERATURE; NICKEL; FE; EXPANSION; METALS; THERMODYNAMICS; STABILITY; ALLOYS;
D O I：
10.1016/j.physb.2011.10.047
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Lattice dynamics and thermal equation of state of fcc nickel have been studied in the framework of density functional perturbation theory. The influence of the GGA + U on the structure is considered. The calculated phonon dispersion curve accords excellently with the experimental data. Within the quasiharmonic approximation, the thermal equation of state, thermal expansion coefficient, thermal pressure, bulk moduli and Debye temperature are well reproduced. The thermal properties confirm the available experimental data and are extended to a wider pressure and temperature range. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：330 / 334
页数：5
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