Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases

M. A. Hadi; Stavros Christopoulos; Alexander Chroneos; S. H. Naqib; A.K.M.A.  Islam

doi:10.1016/j.mtcomm.2020.101499

Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases

M. A. Hadi, Stavros Christopoulos, Alexander Chroneos, S. H. Naqib, A.K.M.A. Islam

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Abstract

MAX phase carbides are a set of materials that have attracted the research and industrial interest due to their unique combination of metallic and ceramic properties. In recent experimental studies it was determined that Nb-based MAX phases have good mechanical and thermal properties. In the present systematic density functional theory study we examine the elastic behaviour and radiation tolerance of a range of Nb2AC (A = Al, Ga, Ge, In, Sn, As, P, and S) MAX phases. It is found that the Nb-based 211 MAX phases studied here are mechanically stable and elastically anisotropic. Elastically, Nb2GeC possesses the highest level of anisotropy and Nb2InC, the lowest. The cross-slip pinning process is enhanced in Nb2GeC that is considerably reduced in Nb2InC. Nb2GeC, Nb2SnC, and Nb2SC are ductile, whereas the other Nb-based MAX phases considered here are brittle in nature. In particular, Nb2GeC is highly ductile and Nb2AlC is more brittle. Nb2PC and Nb2SnC are respectively, more stiff and flexible under tension or compression. Nb2SnC has the best thermal shock resistance among the Nb-based MAX phase carbides studied here. Regarding the radiation tolerance of these MAX phases it is anticipated that Nb2SnC will be the most resistant to radiation.

Original language	English
Article number	101499
Journal	Materials Today Communications
Volume	25
Early online date	1 Aug 2020
DOIs	https://doi.org/10.1016/j.mtcomm.2020.101499
Publication status	Published - Dec 2020

Bibliographical note

NOTICE: this is the author’s version of a work that was accepted for publication in Materials Today 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 [Materials Today Communications, 25, (2020)
DOI: 10.1016/j.mtcomm.2020.101499

© 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

Keywords

Defect processes
Elastic properties
First-principles calculations
MAX phases

ASJC Scopus subject areas

Materials Science(all)
Mechanics of Materials
Materials Chemistry

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10.1016/j.mtcomm.2020.101499

Post-PrintAccepted author manuscript, 566 KBLicence: CC BY-NC-ND

Cite this

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title = "Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases",

abstract = "MAX phase carbides are a set of materials that have attracted the research and industrial interest due to their unique combination of metallic and ceramic properties. In recent experimental studies it was determined that Nb-based MAX phases have good mechanical and thermal properties. In the present systematic density functional theory study we examine the elastic behaviour and radiation tolerance of a range of Nb2AC (A = Al, Ga, Ge, In, Sn, As, P, and S) MAX phases. It is found that the Nb-based 211 MAX phases studied here are mechanically stable and elastically anisotropic. Elastically, Nb2GeC possesses the highest level of anisotropy and Nb2InC, the lowest. The cross-slip pinning process is enhanced in Nb2GeC that is considerably reduced in Nb2InC. Nb2GeC, Nb2SnC, and Nb2SC are ductile, whereas the other Nb-based MAX phases considered here are brittle in nature. In particular, Nb2GeC is highly ductile and Nb2AlC is more brittle. Nb2PC and Nb2SnC are respectively, more stiff and flexible under tension or compression. Nb2SnC has the best thermal shock resistance among the Nb-based MAX phase carbides studied here. Regarding the radiation tolerance of these MAX phases it is anticipated that Nb2SnC will be the most resistant to radiation.",

keywords = "Defect processes, Elastic properties, First-principles calculations, MAX phases",

author = "Hadi, {M. A.} and Stavros Christopoulos and Alexander Chroneos and Naqib, {S. H.} and A.K.M.A. Islam",

note = "NOTICE: this is the author{\textquoteright}s version of a work that was accepted for publication in Materials Today 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 [Materials Today Communications, 25, (2020) DOI: 10.1016/j.mtcomm.2020.101499 {\textcopyright} 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/ ",

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AU - Christopoulos, Stavros

AU - Chroneos, Alexander

AU - Naqib, S. H.

AU - Islam, A.K.M.A.

N1 - NOTICE: this is the author’s version of a work that was accepted for publication in Materials Today 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 [Materials Today Communications, 25, (2020) DOI: 10.1016/j.mtcomm.2020.101499 © 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International http://creativecommons.org/licenses/by-nc-nd/4.0/

PY - 2020/12

Y1 - 2020/12

N2 - MAX phase carbides are a set of materials that have attracted the research and industrial interest due to their unique combination of metallic and ceramic properties. In recent experimental studies it was determined that Nb-based MAX phases have good mechanical and thermal properties. In the present systematic density functional theory study we examine the elastic behaviour and radiation tolerance of a range of Nb2AC (A = Al, Ga, Ge, In, Sn, As, P, and S) MAX phases. It is found that the Nb-based 211 MAX phases studied here are mechanically stable and elastically anisotropic. Elastically, Nb2GeC possesses the highest level of anisotropy and Nb2InC, the lowest. The cross-slip pinning process is enhanced in Nb2GeC that is considerably reduced in Nb2InC. Nb2GeC, Nb2SnC, and Nb2SC are ductile, whereas the other Nb-based MAX phases considered here are brittle in nature. In particular, Nb2GeC is highly ductile and Nb2AlC is more brittle. Nb2PC and Nb2SnC are respectively, more stiff and flexible under tension or compression. Nb2SnC has the best thermal shock resistance among the Nb-based MAX phase carbides studied here. Regarding the radiation tolerance of these MAX phases it is anticipated that Nb2SnC will be the most resistant to radiation.

AB - MAX phase carbides are a set of materials that have attracted the research and industrial interest due to their unique combination of metallic and ceramic properties. In recent experimental studies it was determined that Nb-based MAX phases have good mechanical and thermal properties. In the present systematic density functional theory study we examine the elastic behaviour and radiation tolerance of a range of Nb2AC (A = Al, Ga, Ge, In, Sn, As, P, and S) MAX phases. It is found that the Nb-based 211 MAX phases studied here are mechanically stable and elastically anisotropic. Elastically, Nb2GeC possesses the highest level of anisotropy and Nb2InC, the lowest. The cross-slip pinning process is enhanced in Nb2GeC that is considerably reduced in Nb2InC. Nb2GeC, Nb2SnC, and Nb2SC are ductile, whereas the other Nb-based MAX phases considered here are brittle in nature. In particular, Nb2GeC is highly ductile and Nb2AlC is more brittle. Nb2PC and Nb2SnC are respectively, more stiff and flexible under tension or compression. Nb2SnC has the best thermal shock resistance among the Nb-based MAX phase carbides studied here. Regarding the radiation tolerance of these MAX phases it is anticipated that Nb2SnC will be the most resistant to radiation.

KW - Defect processes

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KW - First-principles calculations

KW - MAX phases

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JO - Materials Today Communications

JF - Materials Today Communications

M1 - 101499

ER -

Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases

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Stavros Christopoulos

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Elastic behaviour and radiation tolerance in Nb-based 211 MAX phases

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Stavros Christopoulos

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