中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 近代物理研究所
  3. 中国科学院近代物理研究所
Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations

文献类型：期刊论文

作者Yang, Shutong1,2; Hu, Nengwen2; Gou, Xueqiang1; Wang, Canglong2; Zhu, Xiaolu1,2; Duan, Wenshan1; Yang, Lei1,2
刊名RSC ADVANCES
出版日期2016
卷号6页码:59875-59881
ISSN号2046-2069
DOI10.1039/c6ra07082e
英文摘要The stability and migration behaviors of impurity H and He atoms have been investigated by using first principles calculations in Ti3AlC2. The formation energies of interstitial and HV/HeV clusters have been calculated to assess the energetically favorable sites. The interstitial sites near the Al atomic layer (open space) are preferentially occupied by the impurity H and He atoms. HVAl cluster is easily formed in the open space. It is observed that a single H atom prefers jumping to a metastable interstitial site and then to a stable position along the path of 1 -> c -> 5 in z direction. The migration of impurity H shows a remarkable anisotropy in Ti3AlC2.
WOS关键词LIQUID REACTION SYNTHESIS ; 1ST-PRINCIPLES CALCULATIONS ; TOPOTACTIC TRANSFORMATION ; M(N+1)AX(N) PHASES ; ION IRRADIATION ; POINT-DEFECTS ; MAX PHASES ; HELIUM ; HE ; SIMULATION
资助项目"Strategic Priority Research Program" of the Chinese Academy of Sciences[XDA03030100] ; National Magnetic Confinement Fusion Science Program of China[2014GB104002] ; National Natural Science Foundation of China[11304324] ; National Natural Science Foundation of China[11547304]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000379350100123
出版者ROYAL SOC CHEMISTRY
资助机构"Strategic Priority Research Program" of the Chinese Academy of Sciences ; National Magnetic Confinement Fusion Science Program of China ; National Natural Science Foundation of China
源URL[http://119.78.100.186/handle/113462/43022]  
专题中国科学院近代物理研究所
通讯作者Wang, Canglong; Yang, Lei
作者单位1.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730000, Peoples R China
2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Shutong,Hu, Nengwen,Gou, Xueqiang,et al. Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations[J]. RSC ADVANCES,2016,6:59875-59881.
APA Yang, Shutong.,Hu, Nengwen.,Gou, Xueqiang.,Wang, Canglong.,Zhu, Xiaolu.,...&Yang, Lei.(2016).Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations.RSC ADVANCES,6,59875-59881.
MLA Yang, Shutong,et al."Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations".RSC ADVANCES 6(2016):59875-59881.

入库方式： OAI收割

来源：近代物理研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。