Atomistic Simulation of
Symmetric and Asymmetric Tilt Grain Boundaries 5   in Niobium: Structure, Energy, Point Defects,
Grain Boundary Self-Diffusion

M. E. Stupak; Ступак М. Е.; M. G. Uгazaliev; Уразалиев М. Г.; V. V. Popov; Попов В. В.

doi:10.31857/S0015323023600879

Atomistic Simulation of Symmetric and Asymmetric Tilt Grain Boundaries 5 <001> in Niobium: Structure, Energy, Point Defects, Grain Boundary Self-Diffusion

Authors: Stupak M.E.¹, Uгazaliev M.G.¹, Popov V.V.¹
Affiliations:
1. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences
Issue: Vol 124, No 8 (2023)
Pages: 732-738
Section: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://ruspoj.com/0015-3230/article/view/662994
DOI: https://doi.org/10.31857/S0015323023600879
EDN: https://elibrary.ru/PIKNUR
ID: 662994

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Abstract

Symmetric and three asymmetric tilt grain boundaries Ʃ 5 in niobium have been studied by computer simulation methods. The structure and energies of the boundaries under consideration, as well as the energies of the formation of point defects in them, are calculated by the method of molecular-static modeling. The dependences of the formation energies of point defects on the distance from the plane of the grain boundary are analyzed. Using the method of molecular dynamics, the coefficients of grain-boundary self-diffusion for the considered boundaries are calculated.

Keywords

grain boundaries, molecular statics, molecular dynamics, point defects, grain boundary diffusion

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