ATOMISTIC SIMULATION OF SELF- DIFFUSION AND DIFFUSION Co ALONG SYMMETRIC TILT GRAIN BOUNDARIES [2¯1 ¯1 0] IN α-Ti

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

doi:10.31857/S0015323023601253

ATOMISTIC SIMULATION OF SELF- DIFFUSION AND DIFFUSION Co ALONG SYMMETRIC TILT GRAIN BOUNDARIES [2¯1 ¯1 0] IN α-Ti

Autores: Urazaliev M.¹, Stupak M.¹, Popov V.¹
Afiliações:
1. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences
Edição: Volume 124, Nº 9 (2023)
Páginas: 861-872
Seção: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://journals.rcsi.science/0015-3230/article/view/139493
DOI: https://doi.org/10.31857/S0015323023601253
EDN: https://elibrary.ru/EDDYKR
ID: 139493

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Resumo

The structure, point defects, self-diffusion, and diffusion of Co for four energetically preferred grain boundaries (GB) with the tilt axis [21 1 0] in α-Ti are being investigated by computer modeling methods. The structure and energies of the boundaries and the energies of the formation of point defects in GB, were calculated by molecular static modeling. The dependencies of point defect formation energies on the distance from the grain boundary plane are demonstrated. The coefficients of grain boundary self-diffusion are calculated by the method of molecular dynamics. The results of self-diffusion modeling are compared with the available experimental data. The simulation of grain boundary diffusion of the impurity Co in titanium is also performed. It is shown that the structure of GB affects the parameters of grain-boundary diffusion both in the case of self-diffusion and in the case of impurity diffusion, and the coefficients of grain-boundary diffusion may differ by several orders of magnitude depending on the structure.

Palavras-chave

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

Bibliografia

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