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Dataset on the structure and thermodynamic and dynamic stability of Mo₂ScAlC₂ from experiments and first-principles calculations.

ABSTRACT: The data presented in this paper are related to the research article entitled "Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo₂ScAlC₂, and its two-dimensional derivate Mo₂ScC" (Meshkian et al. 2017) [1]. This paper describes theoretical phase stability calculations of the MAX phase alloy Mo_xSc_3-xAlC₂ (x=0, 1, 2, 3), including chemical disorder and out-of-plane order of Mo and Sc along with related phonon dispersion and Bader charges, and Rietveld refinement of Mo₂ScAlC₂. The data is made publicly available to enable critical or extended analyzes.

SUBMITTER: Dahlqvist M

PROVIDER: S-EPMC5219593 | biostudies-literature | 2017 Feb

REPOSITORIES: biostudies-literature

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Dataset on the structure and thermodynamic and dynamic stability of Mo2ScAlC2 from experiments and first-principles calculations.

Dahlqvist Martin M Meshkian Rahele R Rosen Johanna J

Data in brief 20161229

The data presented in this paper are related to the research article entitled "Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo2ScAlC2, and its two-dimensional derivate Mo2ScC" (Meshkian et al. 2017) [1]. This paper describes theoretical phase stability calculations of the MAX phase alloy MoxSc3-xAlC2 (x=0, 1, 2, 3), including chemical disorder and out-of-plane order of Mo and Sc along wit ...[more]

PMID: 28070549

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