Threshold displacement energies in refractory high-entropy alloys

TL;DR

This study uses machine learning simulations to determine the threshold displacement energies in refractory high-entropy alloys, revealing how local chemical order and atomic masses influence defect formation mechanisms.

Contribution

It provides the first detailed simulation of displacement energies in MoNbTaVW alloy, highlighting the effects of chemical ordering and atomic mass on defect creation.

Findings

Average threshold energy in random alloy is 44.3 eV.

Threshold energy is slightly higher in short-range-ordered alloy.

Heavy atoms tend to displace lighter atoms, affecting defect formation.

Abstract

Refractory high-entropy alloys show promising resistance to irradiation, yet little is known about the fundamental nature of radiation-induced defect formation. Here, we simulate threshold displacement energies in equiatomic MoNbTaVW using an accurate machine-learned interatomic potential, covering the full angular space of crystal directions. The effects of local chemical ordering is assessed by comparing results in randomly ordered and short-range-ordered MoNbTaVW. The average threshold displacement energy in the random alloy is $44.3 \pm 0.15$ eV and slightly higher, $48.6 \pm 0.15$ eV, in the short-range-ordered alloy. Both are significantly lower than in any of the constituent pure metals. We identify the mechanisms of defect creation and find that they are mainly dependent on the masses of the recoiling and colliding elements. Low thresholds are generally found when heavy atoms (W, Ta) displace and replace the lightest atoms (V). The average threshold energies when separated by recoiling element are consequently ordered inversely according to their mass, opposite to the trend in the pure metals where W has by far the highest thresholds. However, the trend in the alloy is reversed when considering the cross sections for defect formation in electron irradiation, due to the mass-dependent recoil energies from the electrons.