Exploring the impact of Ti/Al on L12 nanoprecipitation and deformation behavior in CoNiFeAlTi multi-principal element alloys through atomistic simulations

TL;DR

This study uses atomistic simulations to explore how Ti and Al concentrations influence L12 nanoprecipitate formation and mechanical behavior in CoNiFeAlTi MPEAs, revealing insights into strengthening mechanisms and dislocation interactions.

Contribution

It provides a detailed atomistic analysis of how Ti and Al affect nanoprecipitate formation, SFE, and dislocation behavior in CoNiFeAlTi MPEAs, which was previously not well understood.

Findings

L12 nanoprecipitates are most abundant in the (CoNiFe)86(Al7Ti7) alloy.

Higher Al and Ti increase SFE and precipitate strength.

Dislocations shear through small precipitates, enhancing strength and ductility.

Abstract

Recent studies on CoNi-based multi-principal element alloys (MPEAs) have demonstrated high strength and ductility, attributed to the formation of stable L12 nanoscale precipitates. However, the fundamental mechanisms behind such impressive properties in these complex alloys are not well understood. In this work, we investigate the effects of Ti and Al concentrations on the formation of L12 precipitates in (CoNiFe)84(Al8Ti8), (CoNiFe)86(Al7Ti7), (CoNiFe)88(Al6Ti6), and (CoNiFe)94(Al4Ti2) MPEAs using hybrid molecular dynamics/Monte Carlo (MD/MC) simulations and a MEAM interatomic potential for the CoNiFeTiAl system. Additionally, we study the effect of L12 precipitation on the mechanical properties and stacking fault energy (SFE) of these MPEAs using MD. Our hybrid MD/MC simulations show that the (CoNiFe)86(Al7Ti7) alloy exhibits the highest amount of L12 nanoprecipitates. We find that L12 precipitation increases the SFE, with higher Al and Ti contents leading to greater increases. Tensile simulations reveal that L12 precipitates enhance yield strength, with alloys exhibiting higher precipitation showing increased flow stress. We also investigate dislocation-nanoprecipitate interactions with different precipitate sizes in the (CoNiFe)86(Al7Ti7) alloy. Larger nanoprecipitate sizes result in stronger dislocation pinning. Dislocations predominantly shear through 4-8 nm precipitates instead of looping around them (Orowan mechanism), enhancing strength while maintaining good ductility. Although the lattice mismatch between the L12 nanoprecipitate and the matrix is low (0.139%), the significant difference in SFE between the L12 nanoprecipitate and the matrix results in stronger dislocation pinning. This understanding can guide the design of MPEAs with tailored properties by controlling nanoscale precipitation.