Work

First-principles study of the interaction of solutes with ∑3(11-1) symmetric tilt grain boundaries in α-Fe

Year: 2024

Type: article

Abstract: The structural, cohesive and magnetic properties of a symmetric Σ3(70.53)[011](11-1) tilt grain boundary in pure bcc iron and with commonly used alloying elements (Si, Co, Mn, Ti, Cu, Mo, Nb, V, Cr and Ni) by means of density functional theory calculations are studied. Solubility and segregation energies were calculated for different positions of dissolved atoms. Calculations show a tendency for impurities to segregate near the boundary. It was found that the substituting Co, Cu and Ni in the layer adjacent to the boundary have an embrittling effect, while other atoms enhance the cohesion of the grains. Magnetic moments on GB atoms are significantly higher than those on bulk atoms.

Source: Modelling and Simulation in Materials Science and Engineering

DOI: 10.1088/1361-651x/ad6ea9

Author: R M Meftakhutdinov

Institution: Ulyanovsk State University

Language: English

Topic: Fusion materials and technologies

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: bronze

Funder: Russian Science Foundation

Awards: G2727050675, G5486030723