Phase stability of the nanolaminates V2Ga2C and (Mo1−xVx)2Ga2C from first-principles calculations

Literature Information

Publication Date 2016-04-20
DOI 10.1039/C6CP00802J
Impact Factor 3.676
Authors

A. Thore, M. Dahlqvist, J. Rosen


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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