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Title: Ab initio study of irradiation tolerance for different M{sub n+1}AX{sub n} phases: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2}

Abstract

Layered ternary M{sub n+1}AX{sub n} (MAX) materials are recently proposed to be promising candidates for future fission and fusion programmes because of their unique properties inherited from both ceramics and metals. However, different M{sub n+1}AX{sub n} materials demonstrate different behaviors when exposed to energetic neutron or ion irradiations. Based on first-principles calculations, we have investigated the irradiation tolerance of two typical M{sub n+1}AX{sub n} materials: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2} from two aspects. First, we make a detailed analysis on the interatomic bonding characters, which are believed to be responsible for the resistance to radiation-induced amorphization. Second, the formation energies of various intrinsic and antisite defects in these two compounds are calculated in order to elucidate their amorphization mechanism. Our results show that the absence of orbitals overlap of Al-C in Ti{sub 3}AlC{sub 2} renders it more resistant to amorphization compared to Ti{sub 3}SiC{sub 2}. In addition, the antisite defects Al{sub Ti(1)} and Al{sub Ti(2)} in Ti{sub 3}AlC{sub 2} have much lower formation energies compared to Si{sub Ti(1)} and Si{sub Ti(2)} in Ti{sub 3}SiC{sub 2}, which implies that the replacement of Ti with Al is easier than Si, thus providing an alternative way to accommodate the defects resultedmore » from irradiation damage cascades. These results indicate that Ti{sub 3}AlC{sub 2} is more irradiation tolerant than Ti{sub 3}SiC{sub 2}, in accordance with experimental observations. Our results have profound implications for the choice of appropriate MAX phase with best performance to be used in next reaction reactors.« less

Authors:
; ;  [1];  [2]
  1. State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871 (China)
  2. Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, Zhejiang (China)
Publication Date:
OSTI Identifier:
22271273
Resource Type:
Journal Article
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 115; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-8979
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ALUMINIUM CARBIDES; AMORPHOUS STATE; CERAMICS; COMPARATIVE EVALUATIONS; FORMATION HEAT; IRRADIATION; NEUTRON FLUENCE; PHYSICAL RADIATION EFFECTS; REACTOR MATERIALS; SILICON CARBIDES; TITANIUM CARBIDES

Citation Formats

Zhao, Shijun, Xue, Jianming, Wang, Yugang, Center for Applied Physics and Technology, Peking University, Beijing 100871, and Huang, Qing. Ab initio study of irradiation tolerance for different M{sub n+1}AX{sub n} phases: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2}. United States: N. p., 2014. Web. doi:10.1063/1.4861384.
Zhao, Shijun, Xue, Jianming, Wang, Yugang, Center for Applied Physics and Technology, Peking University, Beijing 100871, & Huang, Qing. Ab initio study of irradiation tolerance for different M{sub n+1}AX{sub n} phases: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2}. United States. doi:10.1063/1.4861384.
Zhao, Shijun, Xue, Jianming, Wang, Yugang, Center for Applied Physics and Technology, Peking University, Beijing 100871, and Huang, Qing. Tue . "Ab initio study of irradiation tolerance for different M{sub n+1}AX{sub n} phases: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2}". United States. doi:10.1063/1.4861384.
@article{osti_22271273,
title = {Ab initio study of irradiation tolerance for different M{sub n+1}AX{sub n} phases: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2}},
author = {Zhao, Shijun and Xue, Jianming and Wang, Yugang and Center for Applied Physics and Technology, Peking University, Beijing 100871 and Huang, Qing},
abstractNote = {Layered ternary M{sub n+1}AX{sub n} (MAX) materials are recently proposed to be promising candidates for future fission and fusion programmes because of their unique properties inherited from both ceramics and metals. However, different M{sub n+1}AX{sub n} materials demonstrate different behaviors when exposed to energetic neutron or ion irradiations. Based on first-principles calculations, we have investigated the irradiation tolerance of two typical M{sub n+1}AX{sub n} materials: Ti{sub 3}SiC{sub 2} and Ti{sub 3}AlC{sub 2} from two aspects. First, we make a detailed analysis on the interatomic bonding characters, which are believed to be responsible for the resistance to radiation-induced amorphization. Second, the formation energies of various intrinsic and antisite defects in these two compounds are calculated in order to elucidate their amorphization mechanism. Our results show that the absence of orbitals overlap of Al-C in Ti{sub 3}AlC{sub 2} renders it more resistant to amorphization compared to Ti{sub 3}SiC{sub 2}. In addition, the antisite defects Al{sub Ti(1)} and Al{sub Ti(2)} in Ti{sub 3}AlC{sub 2} have much lower formation energies compared to Si{sub Ti(1)} and Si{sub Ti(2)} in Ti{sub 3}SiC{sub 2}, which implies that the replacement of Ti with Al is easier than Si, thus providing an alternative way to accommodate the defects resulted from irradiation damage cascades. These results indicate that Ti{sub 3}AlC{sub 2} is more irradiation tolerant than Ti{sub 3}SiC{sub 2}, in accordance with experimental observations. Our results have profound implications for the choice of appropriate MAX phase with best performance to be used in next reaction reactors.},
doi = {10.1063/1.4861384},
journal = {Journal of Applied Physics},
issn = {0021-8979},
number = 2,
volume = 115,
place = {United States},
year = {2014},
month = {1}
}