Spontaneous formation of Frenkel defects in high-entropy-alloys-type compound

Abstract

High-entropy alloys (HEAs) are attracting attention due to their exceptional properties, such as enhanced mechanical toughness, superconducting robustness, and thermoelectric performance. Numerous HEAs have been developed for diverse applications, ranging from self-healing in fusion reactors to addressing environmental concerns with thermoelectric materials. Understanding atomic diffusion within HEA crystals is crucial for these applications. Here, this study investigates diffusion mechanisms in PbTe-based HEAs, focusing on the role of indium (In). Molecular dynamics simulations reveal that In inclusion prompts spontaneous Frenkel defect formation, notably enhancing diffusion not only of In$^+$ but also other cations. Frenkel defect formation, closely linked to alloy properties, is predominantly influenced by charge rather than cation size. This insight not only enhances comprehension of HEA diffusion mechanisms but also develops HEAs with properties such as self-healing from damage and high ion permeability, advancing the field of material science.