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• W4319079168 startingPage "012041" @default.
• W4319079168 abstract "Abstract We investigated the thermodynamic stability of Mo 2 (Ti 1− x V x )C 2 MXenes (MTVCs), using the first-principles calculation based on density functional theory and cluster-expansion formalism. Our results suggest that Mo atoms prefer to substitute in the outer metal layers of MTVCs, and such occupying behavior is a crucial factor that determines the thermodynamic stability of MTVCs. On the other hand, Ti and V atoms residing in the inner metal layer of them are predicted to weakly interact with each other and their atomic configuration has a minimal impact on the stability of MTVCs. The transition temperatures between configurationally ordered and disordered phases of MTVCs have been predicted, and the possible existence of configurationally disordered MTVCs has also been discussed." @default.
• W4319079168 created "2023-02-04" @default.
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• W4319079168 date "2023-01-01" @default.
• W4319079168 modified "2023-09-26" @default.
• W4319079168 title "First-principles prediction of configurational order-disorder phase transition in Mo₂(Ti_1−xV_x)C₂ MXene alloys" @default.
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• W4319079168 doi "https://doi.org/10.1088/1742-6596/2431/1/012041" @default.
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