Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

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

doi:10.1039/D0RA07730E

Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

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

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Abstract

Using density functional theory, the phase stability and physical properties, including structural, electronic, mechanical, thermal and vibrational with defect processes, of a newly synthesized 211 MAX phase V2SnC are investigated for the first time. The obtained results are compared with those found in the literature for other existing M2SnC (M = Ti, Zr, Hf, Nb, and Lu) phases. The formation of V2SnC is exothermic and this compound is intrinsically stable in agreement with the experiment. V2SnC has potential to be etched into 2D MXene. The new phase V2SnC and existing phase Nb2SnC are damage tolerant. V2SnC is elastically more anisotropic than Ti2SnC and less than the other M2SnC phases. The electronic band structure and Fermi surface of V2SnC indicate the possibility of occurrence of its superconductivity. V2SnC is expected to be a promising TBC material like Lu2SnC. The radiation tolerance in V2SnC is better than that in Lu2SnC. This journal is

Original language	English
Pages (from-to)	43783–43798
Number of pages	16
Journal	RSC Advances
Volume	10
Issue number	71
Early online date	8 Dec 2020
DOIs	https://doi.org/10.1039/D0RA07730E
Publication status	E-pub ahead of print - 8 Dec 2020

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Open access. This article is licensed under a Creative Commons Attribution-Non Commercial 3.0 unported license CC-BY-ND

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)

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title = "Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material",

abstract = "Using density functional theory, the phase stability and physical properties, including structural, electronic, mechanical, thermal and vibrational with defect processes, of a newly synthesized 211 MAX phase V2SnC are investigated for the first time. The obtained results are compared with those found in the literature for other existing M2SnC (M = Ti, Zr, Hf, Nb, and Lu) phases. The formation of V2SnC is exothermic and this compound is intrinsically stable in agreement with the experiment. V2SnC has potential to be etched into 2D MXene. The new phase V2SnC and existing phase Nb2SnC are damage tolerant. V2SnC is elastically more anisotropic than Ti2SnC and less than the other M2SnC phases. The electronic band structure and Fermi surface of V2SnC indicate the possibility of occurrence of its superconductivity. V2SnC is expected to be a promising TBC material like Lu2SnC. The radiation tolerance in V2SnC is better than that in Lu2SnC. This journal is",

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AU - Christopoulos, Stavros

AU - Naqib, S. H.

AU - Chroneos, Alexander

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

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PY - 2020/12/8

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N2 - Using density functional theory, the phase stability and physical properties, including structural, electronic, mechanical, thermal and vibrational with defect processes, of a newly synthesized 211 MAX phase V2SnC are investigated for the first time. The obtained results are compared with those found in the literature for other existing M2SnC (M = Ti, Zr, Hf, Nb, and Lu) phases. The formation of V2SnC is exothermic and this compound is intrinsically stable in agreement with the experiment. V2SnC has potential to be etched into 2D MXene. The new phase V2SnC and existing phase Nb2SnC are damage tolerant. V2SnC is elastically more anisotropic than Ti2SnC and less than the other M2SnC phases. The electronic band structure and Fermi surface of V2SnC indicate the possibility of occurrence of its superconductivity. V2SnC is expected to be a promising TBC material like Lu2SnC. The radiation tolerance in V2SnC is better than that in Lu2SnC. This journal is

AB - Using density functional theory, the phase stability and physical properties, including structural, electronic, mechanical, thermal and vibrational with defect processes, of a newly synthesized 211 MAX phase V2SnC are investigated for the first time. The obtained results are compared with those found in the literature for other existing M2SnC (M = Ti, Zr, Hf, Nb, and Lu) phases. The formation of V2SnC is exothermic and this compound is intrinsically stable in agreement with the experiment. V2SnC has potential to be etched into 2D MXene. The new phase V2SnC and existing phase Nb2SnC are damage tolerant. V2SnC is elastically more anisotropic than Ti2SnC and less than the other M2SnC phases. The electronic band structure and Fermi surface of V2SnC indicate the possibility of occurrence of its superconductivity. V2SnC is expected to be a promising TBC material like Lu2SnC. The radiation tolerance in V2SnC is better than that in Lu2SnC. This journal is

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Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material

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