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

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Title: Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations.
Authors: Lin, Che-Hsin1 (AUTHOR), Ju, Shin-Pon1,2 (AUTHOR) jushin-pon@mail.nsysu.edu.tw, Wang, Wen-Zhi1 (AUTHOR), Yeh, Po-Yuan1 (AUTHOR)
Source: Computational Materials Science. Sep2024, Vol. 244, pN.PAG-N.PAG. 1p.
Subjects: Substrates (Materials science), Seebeck coefficient, Melting points, Electric conductivity, Deep learning
Abstract: [Display omitted] • AgMnGeSbTex films fabricated with varying Te content using magnetron co-sputtering. • Emergence of optimal high entropy rocksalt structure confirmed for x = 4 composition. • Significantly enhanced electrical conductivity and Seebeck coefficient demonstrated for high Te rocksalt films. • Atomistic simulations reveal intricate links between composition, distortion, and mechanical properties. • Heating simulations elucidate thermal stability, melting transitions, and exothermic amorphization. • Combined experiments and simulations exemplify synergistic approach to unravel multifaceted structure–property relationships. 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 AgMnGeSbTe x 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. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:[Display omitted] • AgMnGeSbTex films fabricated with varying Te content using magnetron co-sputtering. • Emergence of optimal high entropy rocksalt structure confirmed for x = 4 composition. • Significantly enhanced electrical conductivity and Seebeck coefficient demonstrated for high Te rocksalt films. • Atomistic simulations reveal intricate links between composition, distortion, and mechanical properties. • Heating simulations elucidate thermal stability, melting transitions, and exothermic amorphization. • Combined experiments and simulations exemplify synergistic approach to unravel multifaceted structure–property relationships. 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 AgMnGeSbTe x 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. [ABSTRACT FROM AUTHOR]
ISSN:09270256
DOI:10.1016/j.commatsci.2024.113160