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Synthetic first-principles studies from phase equilibria to microstructural formation in the Fe-Pt L10 phase
| Title: | Synthetic first-principles studies from phase equilibria to microstructural formation in the Fe-Pt L10 phase |
| Authors: | Ohno, M. Browse this author →KAKEN DB | | Chen, Y. Browse this author | | Chinda, Y. Browse this author | | Mohri, T. Browse this author |
| Issue Date: | 25-May-2023 |
| Publisher: | American Physical Society (APS) |
| Journal Title: | Physical Review B |
| Volume: | 107 |
| Issue: | 17 |
| Start Page: | 174111 |
| Publisher DOI: | 10.1103/PhysRevB.107.174111 |
| Abstract: | Electronic-structure calculations, the cluster-variation method of statistical mechanics, and the phase-field method were combined in attempted first-principles calculations of phase equilibria and microstructural evo-lution associated with the disorder-L10 transition of the Fe-Pt system. The calculated disorder-L10 transition temperature was within similar to 10 K difference from the experimental value, and the locus of spinodal ordering temperature is placed in the phase diagram. The calculated microstructure demonstrates preferential growth of the ordered domain along the <100> direction and, in the later period, an anisotropic morphology of an antiphase domain structure develops. We offered an interpretation from the atomistic point of view for this morphology. We therefore achieved consistent first-principles multiscale calculations of phase equilibria and microstructural evolution, bridging microscopic to mesoscopic scales without any adjusting parameters. |
| Rights: | ©[2023] American Physical Society |
| Type: | article |
| URI: | http://hdl.handle.net/2115/90281 |
| Appears in Collections: | 工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 大野 宗一
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