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Dataset on the structure and thermodynamic and dynamic stability of Mo2ScAlC2 from experiments and first-principles calculations.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0001-5036-2833
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: Data In Brief, ISSN 2352-3409, Vol. 10, 576-582 p.Article in journal (Refereed) Published
Abstract [en]

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 with related phonon dispersion and Bader charges, and Rietveld refinement of Mo2ScAlC2. The data is made publicly available to enable critical or extended analyzes.

Place, publisher, year, edition, pages
Elsevier, 2017. Vol. 10, 576-582 p.
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-139316DOI: 10.1016/j.dib.2016.12.046OAI: oai:DiVA.org:liu-139316DiVA: diva2:1120965
Note

Data article describing dataset.

Available from: 2017-07-07 Created: 2017-07-07 Last updated: 2017-11-03

Open Access in DiVA

fulltext(667 kB)14 downloads
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File name FULLTEXT01.pdfFile size 667 kBChecksum SHA-512
f6f13b18e083b55d06d142c85e238466fee9b540955e7e17f87bafb552139d161c098f037bb3c12a09feeabecbcb96a28da0e46546876fdabb7412c4fa74ef9a
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Dahlqvist, MartinMeshkian, RaheleRosén, Johanna
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