Theoretical investigation on radiation tolerance of Mn+1AXn phases

doi:10.1088/1674-1056/26/6/060703

中国物理B ›› 2017, Vol. 26 ›› Issue (6): 60703-060703.doi: 10.1088/1674-1056/26/6/060703

Theoretical investigation on radiation tolerance of M_n+1AX_n phases

Ke-Di Yin(殷克迪), Xi-Tong Zhang(张西通), Qing Huang(黄庆), Jian-Ming Xue(薛建明)

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

收稿日期:2016-11-22 修回日期:2017-03-10 出版日期:2017-06-05 发布日期:2017-06-05
通讯作者: Jian-Ming Xue E-mail:jmxue@pku.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 91226202 and 91426304).

Theoretical investigation on radiation tolerance of M_n+1AX_n 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

Received:2016-11-22 Revised:2017-03-10 Online:2017-06-05 Published:2017-06-05
Contact: Jian-Ming Xue E-mail:jmxue@pku.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 91226202 and 91426304).

摘要/Abstract

摘要：

Ternary M_n+1AX_n 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, M_n+1AX_n materials behave differently in amorphization when exposed to energetic neutron and ion irradiations in experiment. We first analyze the irradiation tolerances of different M_n+1AX_n (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 M_n+1AC_n and M_n+1AN_n 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 M_n+1AX_n 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.

关键词: MAX phases, radiation tolerance, Bader analysis, the first principle calculation

Abstract:

Key words: MAX phases, radiation tolerance, Bader analysis, the first principle calculation

中图分类号: (Computer interfaces)

07.05.Wr

28.41.Qb (Structural and shielding materials) 47.54.Jk (Materials science applications)

殷克迪, 张西通, 黄庆, 薛建明. Theoretical investigation on radiation tolerance of M_n+1AX_n phases[J]. 中国物理B, 2017, 26(6): 60703-060703.

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 M_n+1AX_n phases[J]. Chin. Phys. B, 2017, 26(6): 60703-060703.

参考文献 37

[1]	Barsoum M W 2000 Prog. Solid State Chem. 28 201
[2]	Barsoum M W, El-Raghy T, Rawn C J, Porter W D, Wang H, Payzant E A and Hubbard C R 1999 J. Phys. Chem. Solids 60 429
[3]	Radhakrishnan R, Williams J J and Akinc M 1999 J. Alloys Compd. 285 85
[4]	Nappé J C, Grosseau P, Audubert F, Guilhot B, Beauvy M, Benabdesselam M, and Monnet I 2009 J. Nucl. Mater. 385 304
[5]	Middleburgh S C, Lumpkin G R, Riley D and Zhon Y 2013 J. Am. Ceram. Soc. 96 3196
[6]	Zhao S, Xue J, Wang Y and Huang Q 2014 J. Appl. Phys. 115 023503
[7]	Whittle K R, Blackford M G, Aughterson R D, Moricca S, Lumpkin G R, Riley D P and Zaluzec N J 2010 Acta Mater. 58 4362
[8]	Xiao J, Yang T, Wang C, Xue J, Wang Y and Sinnott S 2015 J. Am. Ceram. Soc. 98 1323
[9]	Bugnet M, Cabioćh T, Mauchamp V, Guérin P, Marteau M and Jaouen M 2010 J. Mater. Sci. 45 5547
[10]	Tallman D J, Hoffman E N, Caspi E a N, Garcia-Diaz B L, Kohse G, Sindelar R L and Barsoum M W 2015 Acta Mater. 85 132
[11]	Bugnet M, Mauchamp V, Oliviero E, Jaouen M and Cabioćh T 2013 J. Nucl. Mater. 441 133
[12]	Nappé J C, Monnet I, Grosseau P, Audubert F, Guilhot B, Beauvy M, Benabdesselam M and Thomé L 2011 J. Nucl. Mater. 409 53
[13]	Trachenko K 2004 J. Phys.: Condens. Matter 16 R1491
[14]	Trachenko K, Pruneda J M, Artacho E and Dove M T 2005 Phys. Rev. B 71 184104
[15]	Trachenko K, Dove M T, Artacho E, Todorov I T and Smith W 2006 Phys. Rev. B 73 174207
[16]	Tang W, Sanville E and Henkelman G 2009 J. Phys.: Condens. Matter 21 084204
[17]	Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[18]	Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
[19]	Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[20]	Blöchl P E 1994 Phys. Rev. B 50 17953
[21]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[22]	Li N, Mo Y X and Ching W Y 2013 J. Appl. Phys. 114 023708
[23]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[24]	Mo Y, Rulis P and Ching W Y 2012 Phys. Rev. B 86 165122
[25]	Sun Z M 2011 Int. Mater. Rev. 56 143
[26]	Keast V J, Harris S and Smith D K 2009 Phys. Rev. B 80 214113
[27]	Barsoum M W and Radovic M 2011 Ann. Rev. Mater. Res. 41 195
[28]	Zhou Y C and Sun Z M 2000 Phys. Rev. B 61 12570
[29]	Sickafus K E, Minervini L, Grimes R W, Valdez J A, Ishimaru M, Li F, McClellan K J and Hartmann T 2000 Science 289 748
[30]	Wang C, Yang T, Xiao J, Liu S, Xue J, Wang J, Huang Q and Wang Y 2015 Acta Materialia 98 197
[31]	Sickafus K E, Grimes R W, Valdez J A, Cleave A, Tang M, Ishimaru M, Corish S M, Stanek C R and Uberuaga B P 2007 Nat. Mater. 6 217
[32]	Lucas G and Pizzagalli L 2007 Nucl. Instrum. Methods Phys. Res. B 255 124
[33]	Phillips J C 1970 Rev. Mod. Phys. 42 317
[34]	Fonseca Guerra C, Handgraaf J W, Baerends E J and Bickelhaupt F M 2004 J. Comput. Chem. 25 189
[35]	Li X H, Zhu L G and Yu Q S 2000 Chem. J. Chin. Univer. 21 1118
[36]	Mulliken R S 1955 J. Chem. Phys. 23 1841
[37]	Latimer W M 1951 Science 113 253

Theoretical investigation on radiation tolerance of M_n+1AX_n phases

Theoretical investigation on radiation tolerance of M_n+1AX_n phases

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