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:
Data Article
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
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author Dahlqvist, Martin
Meshkian, Rahele
Rosen, Johanna
author_facet Dahlqvist, Martin
Meshkian, Rahele
Rosen, Johanna
author_sort Dahlqvist, Martin
collection PubMed
description 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.
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spelling pubmed-52195932017-01-09 Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations Dahlqvist, Martin Meshkian, Rahele Rosen, Johanna Data Brief Data Article 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. Elsevier 2016-12-29 /pmc/articles/PMC5219593/ /pubmed/28070549 http://dx.doi.org/10.1016/j.dib.2016.12.046 Text en © 2017 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Dahlqvist, Martin
Meshkian, Rahele
Rosen, Johanna
Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations
title Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations
title_full Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations
title_fullStr Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations
title_full_unstemmed Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations
title_short Dataset on the structure and thermodynamic and dynamic stability of Mo(2)ScAlC(2) from experiments and first-principles calculations
title_sort dataset on the structure and thermodynamic and dynamic stability of mo(2)scalc(2) from experiments and first-principles calculations
topic Data Article
url 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
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