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Theoretical investigation on radiation tolerance of Mn+1AXn phases |
Ke-Di Yin(殷克迪)1, Xi-Tong Zhang(张西通)1, Qing Huang(黄庆)3, Jian-Ming Xue(薛建明)1,2 |
1 State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, China;
2 CAPT, HEDPS, and IFSA Collaborative Innovation Center of MoE College of Engineering, Peking University, Beijing 100871, China;
3 Ningbo Institute of Material Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, China |
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Abstract Ternary Mn+1AXn phases with layered hexagonal structures, as candidate materials used for next-generation nuclear reactors, have shown great potential in tolerating radiation damage due to their unique combination of ceramic and metallic properties. However, Mn+1AXn materials behave differently in amorphization when exposed to energetic neutron and ion irradiations in experiment. We first analyze the irradiation tolerances of different Mn+1AXn (MAX) phases in terms of electronic structure, including the density of states (DOS) and charge density map. Then a new method based on the Bader analysis with the first-principle calculation is used to estimate the stabilities of MAX phases under irradiation. Our calculations show that the substitution of Cr/V/Ta/Nb by Ti and Si/Ge/Ga by Al can increase the ionicities of the bonds, thus strengthening the radiation tolerance. It is also shown that there is no obvious difference in radiation tolerance between Mn+1ACn and Mn+1ANn due to the similar charge transfer values of C and N atoms. In addition, the improved radiation tolerance from Ti3AlC2 to Ti2AlC (Ti3AlC2 and Ti2AlC have the same chemical elements), can be understood in terms of the increased Al/TiC layer ratio. Criteria based on the quantified charge transfer can be further used to explore other Mn+1AXn phases with respect to their radiation tolerance, playing a critical role in choosing appropriate MAX phases before they are subjected to irradiation in experimental test for future nuclear reactors.
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Received: 22 November 2016
Revised: 10 March 2017
Accepted manuscript online:
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PACS:
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07.05.Wr
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(Computer interfaces)
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28.41.Qb
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(Structural and shielding materials)
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47.54.Jk
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(Materials science applications)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 91226202 and 91426304). |
Corresponding Authors:
Jian-Ming Xue
E-mail: jmxue@pku.edu.cn
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Cite this article:
Ke-Di Yin(殷克迪), Xi-Tong Zhang(张西通), Qing Huang(黄庆), Jian-Ming Xue(薛建明) Theoretical investigation on radiation tolerance of Mn+1AXn phases 2017 Chin. Phys. B 26 060703
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