DFT insights into the electronic structure, mechanical behaviour, lattice dynamics and defect processes in the first Sc-based MAX phase Sc(2)SnC

Here we employed the density functional theory calculations to investigate some physical properties of first Sc-based MAX phase Sc(2)SnC including defect processes to compare with those of existing M(2)SnC phases. The calculated structural properties are in good agreement with the experimental value...

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Detalles Bibliográficos
Autores principales: Hadi, M. A., Christopoulos, S.-R. G., Chroneos, A., Naqib, S. H., Islam, A. K. M. A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9388654/
https://www.ncbi.nlm.nih.gov/pubmed/35982080
http://dx.doi.org/10.1038/s41598-022-18336-z

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