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312 MAX phases: elastic properties and lithiation

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Title: 312 MAX phases: elastic properties and lithiation
Authors: Filippatos, PP
Hadi, MA
Christopoulos, S-RG
Kordatos, A
Kelaidis, N
Fitzpatrick, ME
Vasilopoulou, M
Chroneos, A
Item Type: Journal Article
Abstract: Interest in the Mn+1AXn 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 Mo3SiC2, Hf3AlC2, Zr3AlC2, and Zr3SiC2 is particularly low, and thus, theoretically, these materials should be considered for battery applications.
Issue Date: 8-Dec-2019
Date of Acceptance: 3-Dec-2019
URI: http://hdl.handle.net/10044/1/75498
DOI: 10.3390/ma12244098
ISSN: 0921-5107
Publisher: Elsevier
Start Page: 1
End Page: 13
Journal / Book Title: Materials
Volume: 12
Issue: 24
Copyright Statement: © 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/).
Keywords: Applied Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status: Published
Online Publication Date: 2019-12-08
Appears in Collections:Materials
Faculty of Engineering



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