312 MAX Phases: Elastic Properties and Lithiation

Petros Panagis Filippatos; M. A. Hadi; Stavros Christopoulos; Apostolos Kordatos; Nikolaos Kelaidis; Michael Fitzpatrick; Maria Vasilopoulou; Alexander Chroneos

doi:10.3390/ma12244098

312 MAX Phases: Elastic Properties and Lithiation

Petros Panagis Filippatos, M. A. Hadi, Stavros Christopoulos, Apostolos Kordatos, Nikolaos Kelaidis, Michael Fitzpatrick, Maria Vasilopoulou, Alexander Chroneos

College of Engineering, Environment & Science

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

25 Citations (Scopus)

98 Downloads (Pure)

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.

Original language	English
Article number	4098
Number of pages	13
Journal	Materials
Volume	12
DOIs	https://doi.org/10.3390/ma12244098
Publication status	Published - 8 Dec 2019

Bibliographical note

© 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

MAX phases
DFT
elastics
lithiation

Access to Document

10.3390/ma12244098Licence: CC BY

PublishedFinal published version, 2.02 MBLicence: CC BY

Cite this

@article{ab2d008ff62b4b40b889816991e648a9,

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 isshown 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 = "MAX phases, DFT, elastics, lithiation",

author = "Filippatos, {Petros Panagis} and Hadi, {M. A.} and Stavros Christopoulos and Apostolos Kordatos and Nikolaos Kelaidis and Michael Fitzpatrick and Maria Vasilopoulou and Alexander Chroneos",

note = "{\textcopyright} 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/).",

year = "2019",

month = dec,

day = "8",

doi = "10.3390/ma12244098",

language = "English",

volume = "12",

journal = "Materials",

issn = "1996-1944",

publisher = "MDPI",

}

TY - JOUR

T1 - 312 MAX Phases: Elastic Properties and Lithiation

AU - Filippatos, Petros Panagis

AU - Hadi, M. A.

AU - Christopoulos, Stavros

AU - Kordatos, Apostolos

AU - Kelaidis, Nikolaos

AU - Fitzpatrick, Michael

AU - Vasilopoulou, Maria

AU - Chroneos, Alexander

N1 - © 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/).

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 isshown 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 isshown 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 - MAX phases

KW - DFT

KW - elastics

KW - lithiation

UR - https://www.mdpi.com/1996-1944/12/24/4098

U2 - 10.3390/ma12244098

DO - 10.3390/ma12244098

M3 - Article

SN - 1996-1944

VL - 12

JO - Materials

JF - Materials

M1 - 4098

ER -

312 MAX Phases: Elastic Properties and Lithiation

Abstract

Bibliographical note

Keywords

Access to Document

Other files and links

Fingerprint

Stavros Christopoulos

Cite this

312 MAX Phases: Elastic Properties and Lithiation

Abstract

Bibliographical note

Keywords

Access to Document

Other files and links

Fingerprint

Profiles

Stavros Christopoulos

Cite this