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. |
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| 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] |
| Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 179236481 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Lin%2C+Che-Hsin%22">Lin, Che-Hsin</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Ju%2C+Shin-Pon%22">Ju, Shin-Pon</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> jushin-pon@mail.nsysu.edu.tw</i><br /><searchLink fieldCode="AR" term="%22Wang%2C+Wen-Zhi%22">Wang, Wen-Zhi</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yeh%2C+Po-Yuan%22">Yeh, Po-Yuan</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Sep2024, Vol. 244, pN.PAG-N.PAG. 1p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Substrates+%28Materials+science%29%22">Substrates (Materials science)</searchLink><br /><searchLink fieldCode="DE" term="%22Seebeck+coefficient%22">Seebeck coefficient</searchLink><br /><searchLink fieldCode="DE" term="%22Melting+points%22">Melting points</searchLink><br /><searchLink fieldCode="DE" term="%22Electric+conductivity%22">Electric conductivity</searchLink><br /><searchLink fieldCode="DE" term="%22Deep+learning%22">Deep learning</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: [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] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1016/j.commatsci.2024.113160 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Substrates (Materials science) Type: general – SubjectFull: Seebeck coefficient Type: general – SubjectFull: Melting points Type: general – SubjectFull: Electric conductivity Type: general – SubjectFull: Deep learning Type: general Titles: – TitleFull: Composition-Structure-Property links in rocksalt AgMnGeSbTe high-entropy alloys: Insights from experiments and deep learning potential atomic simulations. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Lin, Che-Hsin – PersonEntity: Name: NameFull: Ju, Shin-Pon – PersonEntity: Name: NameFull: Wang, Wen-Zhi – PersonEntity: Name: NameFull: Yeh, Po-Yuan IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 09 Text: Sep2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 09270256 Numbering: – Type: volume Value: 244 Titles: – TitleFull: Computational Materials Science Type: main |
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