312 MAX phases: elastic properties and lithiation
File(s)
Published version
Author(s)
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.
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.
Date Issued
2019-12-08
Date Acceptance
2019-12-03
Citation
Materials, 2019, 12 (24), pp.1-13
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/).
article distributed under the terms and conditions of the Creative Commons Attribution
(CC BY) license (http://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://www.mdpi.com/1996-1944/12/24/4098
Subjects
Applied Physics
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2019-12-08