Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases

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Abstract

The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.

Publisher Statement: NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Communications, [(in press), (2017)] DOI: 10.1016/j.ssc.2017.06.001

© 2017, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/
Original languageEnglish
Pages (from-to)54-56
Number of pages3
JournalSolid State Communications
Volume261
Early online date9 Jun 2017
DOIs
Publication statusPublished - Aug 2017

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Defects
Thermooxidation
Communication
defects
Oxidation resistance
Aluminum
communication
Chemical elements
solid state
Transition metals
Density functional theory
Quality control
editing
Carbon
oxidation resistance
quality control
stems
Radiation
transition metals
ceramics

Keywords

  • MAX Phases
  • DFT

Cite this

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title = "Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases",
abstract = "The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.Publisher Statement: NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Communications, [(in press), (2017)] DOI: 10.1016/j.ssc.2017.06.001{\circledC} 2017, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/",
keywords = "MAX Phases, DFT",
author = "Stavros Christopoulos and Nikolaos Kelaidis and Alexander Chroneos",
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language = "English",
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pages = "54--56",
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TY - JOUR

T1 - Defect processes of M3AlC2 (M = V, Zr, Ta, Ti) MAX phases

AU - Christopoulos, Stavros

AU - Kelaidis, Nikolaos

AU - Chroneos, Alexander

PY - 2017/8

Y1 - 2017/8

N2 - The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.Publisher Statement: NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Communications, [(in press), (2017)] DOI: 10.1016/j.ssc.2017.06.001© 2017, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

AB - The interest on the Mn+1AXn phases (M = early transition metal; A = group 13–16 element and X = C and/or N) stems from their combination of advantageous metallic and ceramic properties. Aluminium containing 312 MAX phases in particular are deemed to enhance high-temperature oxidation resistance. In the present study, we use density functional theory calculations to study the intrinsic defect processes of M3AlC2 MAX phases (M = V, Zr, Ta, Ti). The calculations reveal that Ti3AlC2 is the more radiation tolerant 312 MAX phase considered here. In Ti3AlC2 the carbon Frenkel reaction is the lowest energy defect process with 3.17 eV. Results are discussed in view of recent experimental and theoretical results of related systems.Publisher Statement: NOTICE: this is the author’s version of a work that was accepted for publication in Solid State Communications. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Solid State Communications, [(in press), (2017)] DOI: 10.1016/j.ssc.2017.06.001© 2017, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

KW - MAX Phases

KW - DFT

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JO - Solid State Communications

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SN - 0038-1098

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