Phase stability of the nanolaminates V2Ga2C and (Mo1−xVx)2Ga2C from first-principles calculations
文献情報
A. Thore, M. Dahlqvist, J. Rosen
We here use first-principles calculations to investigate the phase stability of the hypothetical laminated material V2Ga2C and the related alloy (Mo1−xVx)2Ga2C, the latter for a potential parent material for synthesis of (Mo1−xVx)2C, a new two-dimensional material in the family of so called MXenes. We predict that V2Ga2C is thermodynamically stable with respect to all identified competing phases in the ternary V–Ga–C phase diagram. We further calculate the stability of ordered and disordered configurations of Mo and V in (Mo1−xVx)2Ga2C and predict that ordered (Mo1−xVx)2Ga2C for x ≤ 0.25 is stable, with an order–disorder transition temperature of ∼1000 K. Furthermore, (Mo1−xVx)2Ga2C for x = 0.5 and x ≥ 0.75 is suggested to be stable, but only for disordered Mo–V configurations, and only at elevated temperatures. We have also investigated the electronic and elastic properties of V2Ga2C; the calculated bulk, shear, and Young's modulus are 141, 94, and 230 GPa, respectively.
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