Atomistic Modeling of Symmetric and Asymmetric Σ5 (001) Tilt Grain Boundaries in Niobium: Structure, Energy, Point Defects, and Grain-Boundary Self-Diffusion

被引：0
|
作者：
Stupak, M. E. [1 ]
Urazaliev, M. G. [1 ]
Popov, V. V. [1 ]
机构：
[1] Russian Acad Sci, Mikheev Inst Met Phys, Ural Branch, Ekaterinburg 620108, Russia
来源：
PHYSICS OF METALS AND METALLOGRAPHY | 2023年 / 124卷 / 08期
关键词：
grain boundaries; molecular statics; molecular dynamics; point defects; grain-boundary self-diffusion; DYNAMICS; COPPER; NI;
D O I：
10.1134/S0031918X23601105
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
Symmetric and three asymmetric Sigma 5 (001) tilt grain boundaries in niobium were studied by computer-aided modeling methods. The structure and energy of considered boundaries and the formation energy of point defects in them were calculated by molecular static modeling. The dependences of the formation energy of point defects on the distance from the plane of grain boundary were analyzed. The grain-boundary self-diffusion coefficients were calculated for the considered boundaries by the molecular dynamics method.
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页码：801 / 806
页数：6
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