312 MAX phases: Elastic properties and lithiation

P. P. Filippatos; M. A. Hadi; S. R.G. Christopoulos; A. Kordatos; N. Kelaidis; M. E. Fitzpatrick; M. Vasilopoulou; A. Chroneos

doi:10.3390/MA12244098

312 MAX phases: Elastic properties and lithiation

P. P. Filippatos, M. A. Hadi, S. R.G. Christopoulos, A. Kordatos, N. Kelaidis, M. E. Fitzpatrick, M. Vasilopoulou, A. Chroneos

Research output: Contribution to journal › Article › peer-review

40 Citations (Scopus)

Abstract

Interest in the M_n+1AX_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 Mo₃SiC₂, Hf₃AlC², Zr₃AlC₂, and Zr₃SiC₂ is particularly low, and thus, theoretically, these materials should be considered for battery applications.

Original language	English
Article number	4098
Number of pages	13
Journal	Materials
Volume	12
Issue number	24
DOIs	https://doi.org/10.3390/MA12244098
Publication status	Published - 8 Dec 2019
Externally published	Yes

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy
SDG 9 Industry, Innovation, and Infrastructure

Access to Document

10.3390/MA12244098Licence: CC BY

Cite this

@article{b7de66b8e56a4fe7a964b748143c3e0d,

title = "312 MAX phases: Elastic properties and lithiation",

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.",

keywords = "DFT, Elastics, Lithiation, MAX phases",

author = "Filippatos, \{P. P.\} and Hadi, \{M. A.\} and Christopoulos, \{S. R.G.\} and A. Kordatos and N. Kelaidis and Fitzpatrick, \{M. E.\} and M. Vasilopoulou and A. Chroneos",

note = "Funding Information: P.P.F., S.-R.G.C., A.C., N.K. and M.E.F. are grateful for funding from the Lloyd's Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement, and the application of research. Publisher Copyright: {\textcopyright} 2019 by the authors.",

year = "2019",

month = dec,

day = "8",

doi = "10.3390/MA12244098",

language = "English",

volume = "12",

journal = "Materials",

issn = "1996-1944",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "24",

}

TY - JOUR

T1 - 312 MAX phases

T2 - Elastic properties and lithiation

AU - Filippatos, P. P.

AU - Hadi, M. A.

AU - Christopoulos, S. R.G.

AU - Kordatos, A.

AU - Kelaidis, N.

AU - Fitzpatrick, M. E.

AU - Vasilopoulou, M.

AU - Chroneos, A.

N1 - Funding Information: P.P.F., S.-R.G.C., A.C., N.K. and M.E.F. are grateful for funding from the Lloyd's Register Foundation, a charitable foundation helping to protect life and property by supporting engineering-related education, public engagement, and the application of research. Publisher Copyright: © 2019 by the authors.

PY - 2019/12/8

Y1 - 2019/12/8

N2 - 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.

AB - 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.

KW - DFT

KW - Elastics

KW - Lithiation

KW - MAX phases

UR - https://www.scopus.com/pages/publications/85079609502

U2 - 10.3390/MA12244098

DO - 10.3390/MA12244098

M3 - Article

AN - SCOPUS:85079609502

SN - 1996-1944

VL - 12

JO - Materials

JF - Materials

IS - 24

M1 - 4098

ER -

312 MAX phases: Elastic properties and lithiation

Abstract

UN SDGs

Access to Document

Other files and links

Fingerprint

Cite this