Transition metal solute interactions with point defects in austenitic iron from first principles

TL;DR

This study uses first principles calculations to analyze how transition metal solutes interact with point defects in austenitic iron, revealing size-dependent behaviors that influence radiation damage resistance and solute diffusion.

Contribution

It provides a comprehensive first-principles analysis of transition metal solute interactions with point defects in austenite, highlighting the role of solute size and its effects on defect trapping and diffusion.

Findings

Oversized solutes trap vacancies and self-interstitials, reducing defect mobility.

Ni and Co diffuse more slowly than Fe, especially below 400 K.

Cr and Cu diffuse faster than Fe, depleting at defect sinks.

Abstract

We present a comprehensive set of first principles electronic structure calculations to study transition metal solutes and their interactions with point defects in austenite. Clear trends were observed across the series. Solute-defect interactions were strongly correlated to the solute size factors, consistent with local strain field effects. Strong correlations with results in ferrite show insensitivity to the underlying crystal structure in Fe. Oversized solutes act as strong traps for vacancy and self-interstitial defects and as nucleation sites for the development of proto-voids and small self-interstitial loops. The reduction in defect mobility and net defect concentrations explains the observed radiation-damage resistance in austenitic steels doped with oversized solutes. Oversized solutes remaining dissolved in oxide dispersion-strengthened (ODS) steels could contribute to their radiation-damage resistance. Ni and Co diffuse more slowly than Fe, along with any vacancy flux produced under irradiation below a critical temperature, which is 400 K for Co and their concentrations should be enhanced at defect sinks. Cr and Cu diffuse more quickly than Fe, against a vacancy flux and will be depleted at defect sinks. Oversized solutes early in the transition metal series form highly-stable solute-centred divacancy (SCD) defects with a nearest-neighbour vacancy. The vacancy-mediated diffusion of these solutes is dominated by the dissociation and reassociation of the SCDs, with a lower activation energy than for self-diffusion, which has important implications for the nucleation and growth of complex oxide nanoparticles containing these solutes in ODS steels. Interstitial-mediated solute diffusion is energetically disfavoured for all except Cr, Mn, Co and Ni. The central role that solute size plays in the results presented here means they should apply to other solvent metals and alloys.