First-principles investigation of thermal point defects in B2 NiAl

被引:0
|
作者
A. Yu. Lozovoi
K. V. Ponomarev
Yu. Kh. Vekilov
P. A. Korzhavyi
I. A. Abrikosov
机构
[1] Moscow State Institute of Steels and Alloys,
[2] Uppsala University,undefined
来源
关键词
Spectroscopy; Entropy; State Physics; NiAl; Point Defect;
D O I
暂无
中图分类号
学科分类号
摘要
The equilibrium concentrations of thermal defects are calculated in the mean-field approximation for the configurational entropy. The stable configurations of point defects in NiAl are discussed.
引用
收藏
页码:1494 / 1499
页数:5
相关论文
共 50 条
  • [31] Point defects in silicon, first-principles calculations
    Puska, MJ
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2000, 17 (2-4) : 365 - 373
  • [32] First-principles calculations for point defects in solids
    Freysoldt, Christoph
    Grabowski, Blazej
    Hickel, Tilmann
    Neugebauer, Joerg
    Kresse, Georg
    Janotti, Anderson
    Van de Walle, Chris G.
    [J]. REVIEWS OF MODERN PHYSICS, 2014, 86 (01) : 253 - 305
  • [33] First-principles Simulations of LiH: Towards the B2 Phase
    Ogitsu, Tadashi
    Schwegler, Eric
    Galli, Giulia
    Gygi, Francois
    [J]. ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2005, 61 : C466 - C466
  • [34] First-principles investigation of intrinsic point defects in perovskite CsSnBr3
    Liang, Yuhang
    Cui, Xiangyuan
    Li, Feng
    Stampfl, Catherine
    Ringer, Simon P.
    Zheng, Rongkun
    [J]. PHYSICAL REVIEW MATERIALS, 2021, 5 (03)
  • [35] Atomistic Simulation of Point Defects and Diffusion in B2 NiAl DIMAT-96
    [J]. Diffus Defect Data Pt A Diffus Forum, 1 (303):
  • [36] Atomistic simulation of point defects and diffusion in B2 NiAl .2. Diffusion mechanisms
    Mishin, Y
    Farkas, D
    [J]. PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1997, 75 (01): : 187 - 199
  • [37] First-principles investigation of polytypic defects in InP
    Vedel, Christian Dam
    Smidstrup, Soren
    Georgiev, Vihar P.
    [J]. SCIENTIFIC REPORTS, 2022, 12 (01)
  • [38] Atomistic simulation of point defects and diffusion in B2 NiAl .1. Point defect energetics
    Mishin, Y
    Farkas, D
    [J]. PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1997, 75 (01): : 169 - 185
  • [39] First-principles investigation of polytypic defects in InP
    Christian Dam Vedel
    Søren Smidstrup
    Vihar P. Georgiev
    [J]. Scientific Reports, 12
  • [40] A first-principles study of the site preference of Cr in B2NiAl
    Jiang, C
    Sordelet, DJ
    Gleeson, B
    [J]. SCRIPTA MATERIALIA, 2006, 54 (03) : 405 - 410