Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles

TL;DR

This paper uses first-principles density functional theory calculations to analyze defect formation, binding, and clustering energies in dilute Fe-Cr-Ni austenitic alloys, providing detailed atomic-level insights.

Contribution

It offers new quantitative data on defect and solute behaviors in Fe-Cr-Ni alloys from first-principles calculations, advancing understanding of their atomic properties.

Findings

Quantitative defect formation energies in Fe-Cr-Ni alloys

Binding energies of solutes and defects

Clustering tendencies of point defects

Abstract

We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.