Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations

Abstract

High-entropy alloys (HEAs), particularly AgMnGeSbTex, are emerging as notable thermoelectric materials with excellent structural stability and tailored electronic properties. This study investigates these alloys through both experimental and computational methods. Thin films of AgMnGeSbTex with varying Te content (x = 1–4) were produced using magnetron co-sputtering on glass substrates. Structural analysis showed a transition from α-Ag2Te to a high-entropy rocksalt structure with increased Te content, with x = 4 yielding the optimal structure. Enhanced electrical properties, such as conductivity and Seebeck coefficient, were observed in the rocksalt films x = 3 and x = 4. Atomistic simulations using a deep learning potential (DLP) highlighted the importance of atomic size differences in mechanical behavior, with specific compositions showing increased ductility. Heating simulations revealed phase changes and amorphization at melting points. This research advances the understanding of the composition-structure–property relationships in high-entropy rocksalt alloys, with the x = 4 film showing promising thermoelectric potential. This study demonstrates the effectiveness of combining experimental and simulation approaches in exploring complex high-entropy systems for knowledge-driven materials design.