| Autor: |
Kaoru Ohno, Riichi Kuwahara, Thi Nu Pham, Swastibrata Bhattacharyya, Ryoji Sahara |
| Jazyk: |
angličtina |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
Scientific Reports, Vol 12, Iss 1, Pp 1-13 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2045-2322 |
| DOI: |
10.1038/s41598-022-13906-7 |
| Popis: |
Abstract The microstructures of the Ti–V alloy are studied by purely first-principles calculations without relying on any empirical or experimental parameter. The special quasirandom structure model is employed to treat the all-proportional solid solution $$\beta$$ β phase, while the first-principles phase field method or its variant is employed to treat the coexistence phases. The linearity of the calculated local free energy against the integer Ti $$_n$$ n V $$_m$$ m composition in the cluster expansion method manifests a clear evidence of the solid solution behavior. From a detailed energy comparison, our results are consistent with the experimental fact that the Ti–V alloy is an all-proportional solid solution of the $$\beta$$ β phase at high temperatures and exhibits an $$\alpha +\beta$$ α + β coexistence at low temperatures. Moreover, it is found that mosaic-type microstructures may appear as a metastable phase, as observed by many experiments. The first-principles criterion for the all-proportional solid solution behavior presented in this paper is very general and can be applied to any other binary or multi-component alloys. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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