Molecular dynamics simulation of diffusion along general high-angle grain boundaries in copper and vanadium

A.V. Vyazmin ORCID logo , A.G. Lipnitskii, V.N. Maksimenko, D.O. Poletaev ORCID logo , A.I. Kartamyshev show affiliations and emails
Received 01 September 2023; Accepted 16 November 2023;
Citation: A.V. Vyazmin, A.G. Lipnitskii, V.N. Maksimenko, D.O. Poletaev, A.I. Kartamyshev. Molecular dynamics simulation of diffusion along general high-angle grain boundaries in copper and vanadium. Lett. Mater., 2023, 13(4s) 450-455
BibTex   https://doi.org/10.22226/2410-3535-2023-4-450-455

Abstract

Results of calculation of diffusion characteristics of grain boundaries in vanadium.In this paper, atomistic simulations were used to calculate the characteristics of grain boundary diffusion, estimation of which from the results of experimental studies is limited. The methods for specifying interatomic interactions, constructing model samples, and processing the results of molecular dynamics simulations for calculation of grain boundary diffusion coefficients in accordance with those determined from the results of diffusion experiments in polycrystals are discussed and new approach is proposed. The proposed approach is illustrated on the example of molecular dynamics simulations of general high-angle grain boundaries in copper and vanadium. On the example of copper, a good agreement between calculated within our approach and experimental grain boundary diffusion characteristics was demonstrated. For vanadium, a theoretical prediction of temperature dependence of product of its grain boundary self-diffusion coefficient on the effective grain boundary width is given.

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Funding

1. Russian Science Foundation - 22-72-10026