Molecular dynamics study of self-diffusion in stoichiometric B2-NiAl crystals

被引：4
|
作者：
Mazdziarz, Marcin [1 ]
Rojek, Jerzy [1 ]
Nosewicz, Szymon [1 ]
机构：
[1] Polish Acad Sci, Inst Fundamental Technol Res, Pawinskiego 5B, PL-02106 Warsaw, Poland
来源：
PHILOSOPHICAL MAGAZINE | 2018年 / 98卷 / 24期
关键词：
NiAl; nickel-aluminium; diffusivity; molecular dynamics; molecular statics; embedded-atom method; sintering; POINT-DEFECTS; ATOMISTIC SIMULATION; COMPUTER-SIMULATION; EMBEDDED-ATOM; NI; AL; 1ST-PRINCIPLES; MECHANISMS; BEHAVIOR;
D O I：
10.1080/14786435.2018.1480838
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Self-diffusion parameters in stoichiometric B2-NiAl solid state crystals were estimated by molecular statics/dynamics simulations with the study of required simulation time to stabilise diffusivity results. An extrapolation procedure to improve the diffusion simulation results was proposed. Calculations of volume diffusivity for the B2 type NiAl in the 1224-1699K temperature range were performed using the embedded-atom-model potential. The results obtained here are in much better agreement with the experimental results than the theoretical estimates obtained with other methods.
引用
收藏
页码：2257 / 2274
页数：18
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