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Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations

The data presented in this paper are related to the research article entitled “Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo(2)ScAlC(2), and its two-dimensional derivate Mo(2)ScC” (Meshkian et al. 2017) [1]. This paper describes theoretical phase stability calcu...

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Detalles Bibliográficos
Autores principales: Dahlqvist, Martin, Meshkian, Rahele, Rosen, Johanna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5219593/
https://www.ncbi.nlm.nih.gov/pubmed/28070549
http://dx.doi.org/10.1016/j.dib.2016.12.046
Descripción
Sumario:The data presented in this paper are related to the research article entitled “Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo(2)ScAlC(2), and its two-dimensional derivate Mo(2)ScC” (Meshkian et al. 2017) [1]. This paper describes theoretical phase stability calculations of the MAX phase alloy Mo(x)Sc(3-x)AlC(2) (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 Mo(2)ScAlC(2). The data is made publicly available to enable critical or extended analyzes.