Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations

doi:10.1039/c6ra07082e

	Stability and migration of transmutation atoms (H/He) in Ti3AlC2: first principles calculations
	Yang, Shutong 1,2; Hu, Nengwen 2; Gou, Xueqiang 1; Wang, Canglong 2; Zhu, Xiaolu 1,2; Duan, Wenshan 1; Yang, Lei1,2
刊名	RSC ADVANCES
	2016
卷号	6 页码:59875-59881
ISSN号	2046-2069
DOI	10.1039/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.
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
WOS研究方向	Chemistry
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000379350100123
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
内容类型	期刊论文
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.