First principles study of helium, carbon and nitrogen in austenite, dilute austenitic iron alloys and nickel

TL;DR

This study uses first-principles calculations to analyze how helium, carbon, and nitrogen behave in austenitic steels and nickel, providing insights into their effects on microstructural evolution under irradiation.

Contribution

It offers new detailed atomic-level insights into solute behavior in austenitic alloys, aiding understanding of irradiation effects.

Findings

Helium, C, and N have distinct solubility and migration behaviors.

Solutes influence defect formation and microstructural stability.

Results inform alloy design for radiation resistance.

Abstract

An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on the microstructural evolution of austenitic steel alloys under irradiation.