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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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Project description:In this paper, first principles method was adopted to investigate the point defects, Vanadium-related defects and defect combinations (vacancy (V), substitutional (S) and/or interstitial (I)) in molybdenum β-Mo2C and explore the use of first principles calculation data in analysing the link between different carbides and the effects of doping elements. Supercell models with different defect types were established and optimized, and the formation energy data of defects was developed. The structure evolution during the optimization process is analysed in detail to establish the main characteristics of changes and the relevant electronic properties. The data for different types of intrinsic defects and combined defects complexes was developed and key results is analysed. The results show that carbon vacancy (VC) is stable but does not inevitably exist in pure β-Mo2C. Interstitial site II is a very unstable position for any type of atoms (Mo, V and C), and analysis of the structure evolution shows that the atom always moves to the interface area near the interstitial site I between two layers. In particular, a C atom can expand the lattice structure when it exists between the layer interfaces. One type of the defects studied, the substitution of Mo with V (designated as 'SV-Mo'), is the most stable defect among all single point defects. The data for defect complexes shows that the combination of multiple SV-Mo defects in the super cell being more stable than the combination of other defects (e.g., 'VMo+IC', 'SV-Mo+VC'). The data with increasing SV-Mo in (Mo, V)2C system is developed, and typical data (e.g., formation energy) for Mo-rich carbides and V carbides are correlated and the potential of the data in analysing transition of different carbides is highlighted. The relevance of using first principles calculation data in the studying of V-doping and the complex carbides (V- and Mo-rich carbides) evolution in different materials systems and future focus of continuous work is also discussed.

Dataset Information

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

Publications

Dataset on the structure and thermodynamic and dynamic stability of Mo<sub>2</sub>ScAlC<sub>2</sub> from experiments and first-principles calculations.

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