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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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
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author Filippatos, P.P.
Hadi, M.A.
Christopoulos, S.-R.G.
Kordatos, A.
Kelaidis, N.
Fitzpatrick, M.E.
Vasilopoulou, M.
Chroneos, A.
author_facet Filippatos, P.P.
Hadi, M.A.
Christopoulos, S.-R.G.
Kordatos, A.
Kelaidis, N.
Fitzpatrick, M.E.
Vasilopoulou, M.
Chroneos, A.
author_sort Filippatos, P.P.
collection PubMed
description 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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spelling pubmed-69472802020-01-13 312 MAX Phases: Elastic Properties and Lithiation Filippatos, P.P. Hadi, M.A. Christopoulos, S.-R.G. Kordatos, A. Kelaidis, N. Fitzpatrick, M.E. Vasilopoulou, M. Chroneos, A. Materials (Basel) Article 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. MDPI 2019-12-08 /pmc/articles/PMC6947280/ /pubmed/31817961 http://dx.doi.org/10.3390/ma12244098 Text en © 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Filippatos, P.P.
Hadi, M.A.
Christopoulos, S.-R.G.
Kordatos, A.
Kelaidis, N.
Fitzpatrick, M.E.
Vasilopoulou, M.
Chroneos, A.
312 MAX Phases: Elastic Properties and Lithiation
title 312 MAX Phases: Elastic Properties and Lithiation
title_full 312 MAX Phases: Elastic Properties and Lithiation
title_fullStr 312 MAX Phases: Elastic Properties and Lithiation
title_full_unstemmed 312 MAX Phases: Elastic Properties and Lithiation
title_short 312 MAX Phases: Elastic Properties and Lithiation
title_sort 312 max phases: elastic properties and lithiation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6947280/
https://www.ncbi.nlm.nih.gov/pubmed/31817961
http://dx.doi.org/10.3390/ma12244098
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