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Theoretical study of the interaction between metallic fission products and defective graphite
Xia, DQ; Ren, CL; Zhang, W; Han, H; Wang, CB; Zhang, X; Cheng, C; Huai, P
2015
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
Volume106Pages:129—134
Subtype期刊文献
AbstractThe adsorption and diffusion behaviors of the metallic fission products of Cs, Sr, Ag on the defective graphite surface with double vacancy and Stone-Wales defect are theoretically studied by using density functional theory. Our results show that the Cs, Sr and Ag adatoms are adsorbed preferably at the defect areas of graphite surface. Electronic structure analysis indicates that the defects enhance the adsorption of metallic fission products. Further study on the diffusion properties also proves that the adatoms prefer to diffuse toward the defective area. These processes can readily occur due to zero or ignorable diffusion energy barriers of different kinds of point defects, indicating that point defects can serve as the trap sites for the metallic fission products. (C) 2015 Elsevier B.V. All rights reserved.
KeywordMinimum Energy Paths Elastic Band Method Saddle-points Electron-gas Graphene 1st-principles
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24601
Collection中科院上海应用物理研究所2011-2020年
Recommended Citation
GB/T 7714
Xia, DQ,Ren, CL,Zhang, W,et al. Theoretical study of the interaction between metallic fission products and defective graphite[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,106:129—134.
APA Xia, DQ.,Ren, CL.,Zhang, W.,Han, H.,Wang, CB.,...&Huai, P.(2015).Theoretical study of the interaction between metallic fission products and defective graphite.COMPUTATIONAL MATERIALS SCIENCE,106,129—134.
MLA Xia, DQ,et al."Theoretical study of the interaction between metallic fission products and defective graphite".COMPUTATIONAL MATERIALS SCIENCE 106(2015):129—134.
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