Structural and elastic properties of γTiAl under high pressure from electronic structure calculations

被引：30
|
作者：
Fu, Hongzhi [1 ]
Li, Dehua [2 ]
Peng, Feng [1 ]
Gao, Tao [3 ]
Cheng, Xinlu [3 ]
机构：
[1] Luoyang Normal Coll, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China
[2] Sichuan Normal Univ, Inst Phys & Elect Engn, Chengdu 610065, Peoples R China
[3] Sichuan Normal Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
来源：
JOURNAL OF ALLOYS AND COMPOUNDS | 2009年 / 473卷 / 1-2期
基金：
中国国家自然科学基金;
关键词：
TiAl; Elastic constants; Debye temperature; Anisotropy; MOLECULAR-DYNAMICS SIMULATION; CONSTANTS; 1ST-PRINCIPLES; ENERGY; STABILITY; VACANCIES; CRYSTALS; SOLIDS;
D O I：
10.1016/j.jallcom.2008.05.042
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We have investigated the structural and elastic properties of gamma TiAl under high pressures using the norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density functional theory. The calculated pressure dependence of the elastic constants is in excellent agreement with the experimental results. The elastic constants and anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of gamma TiAl. (C) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：255 / 261
页数：7
相关论文
共 50 条
  • [1] Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of γTiAl Under High Pressure
    Fu Hong-Zhi
    Li De-Hua
    Peng Feng
    Gao Tao
    Cheng Xin-Lu
    [J]. COMMUNICATIONS IN THEORETICAL PHYSICS, 2008, 50 (06) : 1427 - 1434
  • [2] Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of γTiAl Under High Pressure
    FU Hong-Zhi~(1
    [J]. Communications in Theoretical Physics, 2008, 50 (12) : 1427 - 1434
  • [3] Electronic structure and elastic properties of AgZn under pressure from first-principles calculations
    Ciftci, Yasemin O.
    [J]. CANADIAN JOURNAL OF PHYSICS, 2016, 94 (03) : 328 - 333
  • [4] The elastic, electronic and thermodynamic properties of PdTe under high pressure from first-principles calculations
    Cao, Jin-Jin
    Gou, Xiao-Fan
    Yuan, Xiao-Li
    [J]. PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS, 2015, 509 : 34 - 41
  • [5] Electronic and elastic properties of CaF2 under high pressure from ab initio calculations
    Shi, H.
    Luo, W.
    Johansson, B.
    Ahujia, R.
    [J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (41)
  • [6] Structural phase transition, electronic and elastic properties of SrSe under pressure from first-principles calculations
    Shi, Liwei
    Duan, Yifeng
    Yang, Xianqing
    Qin, Lixia
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2010, 49 (03) : 524 - 529
  • [7] First-principles calculations of structural, elastic and electronic properties of TaB2 with AlB2 structure under high pressure
    Zhang, Ji-Dong
    Cheng, Xin-Lu
    Li, De-Hua
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2010, 50 (02) : 474 - 478
  • [8] First principles calculations of structural, elastic, electronic properties of Ir3Zr with L12 structure under high pressure
    Liu, Na
    Wang, Xueye
    Wan, Yali
    [J]. MATERIALS CHEMISTRY AND PHYSICS, 2015, 162 : 807 - 812
  • [9] Elastic Properties and Electronic Structure of WS2 under Pressure from First-principles Calculations
    Li, Li
    Zeng, Zhao-Yi
    Liang, Ting
    Tang, Mei
    Cheng, Yan
    [J]. ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2017, 72 (04): : 295 - 301
  • [10] FP-LAPW calculations of structural and elastic properties of tantalum under high pressure
    Liu, Zhong-Li
    Li, Xiao-Feng
    Cai, Ling-Cang
    Jing, Fu-Qian
    [J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2011, 248 (01): : 175 - 180
12345