Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy
書誌事項
- 公開日
- 2021-10
- 資源種別
- journal article
- 権利情報
-
- https://www.elsevier.com/tdm/userlicense/1.0/
- https://www.elsevier.com/legal/tdmrep-license
- https://doi.org/10.15223/policy-017
- https://doi.org/10.15223/policy-037
- https://doi.org/10.15223/policy-012
- https://doi.org/10.15223/policy-029
- https://doi.org/10.15223/policy-004
- DOI
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- 10.1016/j.commatsci.2021.110670
- 公開者
- Elsevier BV
この論文をさがす
説明
Abstract Multi-principal-element alloys—so-called high-entropy alloys (HEAs)—contain multiple equiatomic or nearly equiatomic elements and are attracting increasing attention in basic and applied research because of their superior mechanical properties. Recently, the existence of chemical short-range order (CSRO)/local chemical ordering in HEAs has been experimentally confirmed and its effects on the mechanical properties of HEAs have been studied. However, the formation process and kinetics of CSRO have not yet been fully clarified. In the present study, we propose a simulation framework to study CSRO formation kinetics based on Monte Carlo and kinetic Monte Carlo simulation methods. Applying the simulation framework to quinary face-centered-cubic multi-principal-element alloys described by Lennard–Jones interatomic model potentials, we obtained the temperature-dependent CSRO formation kinetics via vacancy diffusion and constructed a time–temperature–CSRO degree diagram, which enables the CSRO of HEAs to be tailored via thermal processing.
収録刊行物
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- Computational Materials Science
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Computational Materials Science 198 110670-, 2021-10
Elsevier BV
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詳細情報 詳細情報について
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- CRID
- 1363670321222431360
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- ISSN
- 09270256
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- 資料種別
- journal article
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- データソース種別
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- Crossref
- KAKEN
- OpenAIRE
