Formation of Chemical Short-Range Order in Equiatomic CoNiCrFeMn High-Entropy Alloy. Atomistic MD/MC Simulation

I. N. Karkin; Карькин И. Н.; L. E. Karkina; Карькина Л. Е.; Yu. N. Gornostyrev; Горностырев Ю. Н.

doi:10.31857/S0015323023600971

Formation of Chemical Short-Range Order in Equiatomic CoNiCrFeMn High-Entropy Alloy. Atomistic MD/MC Simulation

Autores: Karkin I.N.¹, Karkina L.E.¹, Gornostyrev Y.N.¹
Afiliações:
1. Mikheev Institute of Metal Physics, Ural Branch, Russian Academy of Sciences
Edição: Volume 124, Nº 10 (2023)
Páginas: 971-977
Seção: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://rjmseer.com/0015-3230/article/view/663024
DOI: https://doi.org/10.31857/S0015323023600971
EDN: https://elibrary.ru/HRJFZC
ID: 663024

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Resumo

Abstract

—The formation of short-range order in the equiatomic high-entropy alloy (HEA) CoNiCrFeMn during annealing at moderate temperatures was studied using atomistic MD/MC simulation, including the exchange of atoms in the Monte Carlo (MC) scheme and the relaxation of its positions by the molecular dynamics (MD) method. It has been found that two types of chemical short range order (CSRO) regions are formed during annealing. One of them consist mainly of Fe and Co atoms, while others are enriched by Cr with Ni and Mn atoms at their boundaries. It is shown that the formation of short-range order includes several stages, the sequence of which is determined by the value of Cr–Cr, Fe–Co and Ni–Mn interatomic interactions.

Palavras-chave

high-entropy alloys, short range order, atomistic modeling, decohesion

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