Atomistic Simulation of Grain Boundaries in Niobium: Structure, Energy, Point Defects and Grain-Boundary Self-Diffusion

被引：11

作者：

Popov, V. V. ^{[1
]}

Stupak, M. E. ^{[1
]}

Urazaliev, M. G. ^{[1
]}

机构：

[1] UB RAS, MN Mikheev Inst Met Phys, Ekaterinburg, Russia

来源：

JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION | 2022年 / 43卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

diffusion; grain boundaries; molecular statics; molecular dynamics; vacancies; SEVERE PLASTIC-DEFORMATION; SYMMETRIC TILT BOUNDARIES; ELECTRON-MICROSCOPY; NB; METALS; COPPER; MICROSTRUCTURE; INTERFACES; BEHAVIOR;

D O I：

10.1007/s11669-022-00981-6

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：

The < 110 > symmetric tilt grain boundaries in niobium have been studied by computer simulation methods. The structure and energies of the considered boundaries and the energies of vacancy formation in them have been calculated by the method of molecular-static simulation. Dependences of vacancy formation energies on various factors have been analyzed. The stability of boundaries at elevated temperatures has been studied by the method of molecular dynamics, and the coefficients of grain-boundary self-diffusion have been calculated for three most stable tilt boundaries.

引用

页码：401 / 408

页数：8

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