A Study of the Structural and Energy Properties
of (210) and (130) Boundaries in Iron and an Fe–Cr Alloy

R. M. Meftakhutdinov; Мефтахутдинов Р. М.; M. Yu. Tikhonchev; Тихончев М. Ю.; D. A. Evseev; Евсеев Д. А.

doi:10.31857/S0015323023600144

A Study of the Structural and Energy Properties of (210) and (130) Boundaries in Iron and an Fe–Cr Alloy

Authors: Meftakhutdinov R.M.¹, Tikhonchev M.Y.¹, Evseev D.A.¹
Affiliations:
1. Ulyanovsk State University
Issue: Vol 124, No 5 (2023)
Pages: 384-391
Section: СТРУКТУРА, ФАЗОВЫЕ ПРЕВРАЩЕНИЯ И ДИФФУЗИЯ
URL: https://rjmseer.com/0015-3230/article/view/662880
DOI: https://doi.org/10.31857/S0015323023600144
EDN: https://elibrary.ru/OKYFOV
ID: 662880

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Abstract

The structure and energy properties of symmetric tilt boundaries Σ5 (130)[001] and Σ5 (210)[001] in iron and low-concentration Fe–Cr alloys are investigated from first principles and by the molecular statistics method. It is shown that the boundary strongly changes the interplane distances. The sequence of multilayer
relaxation comprises damped oscillations, gradually decreasing into the grains. The energy for the replacement of iron with chromium atoms near the boundaries is lower than in pure iron. Our calculations indicate the tendency to accumulate Cr atoms and vacancies near the grain boundaries.

Keywords

grain boundary, segregation, point defects, first principle calculations, molecular statics

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