All-proportional Solid Solution Versus Two-Phase Coexistence in the Ti–V Alloy by First-Principles Phase Field and SQS Methods
Scientific Reports(2022)
摘要
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 [Formula: see text] 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[Formula: see text]V[Formula: see text] 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 [Formula: see text] phase at high temperatures and exhibits an [Formula: see text] 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.
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Materials science,Mathematics and computing,Physics,Science,Humanities and Social Sciences,multidisciplinary
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