312 MAX Phases: Elastic Properties and Lithiation

Interest in the M(n+1)AX(n) phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the e...

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Detalles Bibliográficos
Autores principales: Filippatos, P.P., Hadi, M.A., Christopoulos, S.-R.G., Kordatos, A., Kelaidis, N., Fitzpatrick, M.E., Vasilopoulou, M., Chroneos, A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6947280/
https://www.ncbi.nlm.nih.gov/pubmed/31817961
http://dx.doi.org/10.3390/ma12244098
Descripción
Sumario:Interest in the M(n+1)AX(n) phases (M = early transition metal; A = group 13–16 elements, and X = C or N) is driven by their ceramic and metallic properties, which make them attractive candidates for numerous applications. In the present study, we use the density functional theory to calculate the elastic properties and the incorporation of lithium atoms in the 312 MAX phases. It is shown that the energy to incorporate one Li atom in Mo(3)SiC(2), Hf(3)AlC(2), Zr(3)AlC(2,) and Zr(3)SiC(2) is particularly low, and thus, theoretically, these materials should be considered for battery applications.

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