Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti(3)AC(2) (A = Si, Al)

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	Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti(3)AC(2) (A = Si, Al)
	J. M.; Liu Wang, B.; Wang, J. Y.; Zhou, Y. C.
	2015
发表期刊	Physical Chemistry Chemical Physics
ISSN	1463-9076
卷号	17 期号:14 页码:8927-8934
摘要	Nano-laminated Ti(3)AC(2) (A = Si, Al) are highlighted as nuclear materials for a generation IV (GIV) reactor because they show high tolerance to radiation damage and remain crystalline under irradiation of high fluence heavy ions. In this paper, the energetics of formation and migration of intrinsic point defects are predicted by density functional theory calculations. We find that the space near the A atomic plane acts as a point defect sink and can accommodate lattice disorder. The migration energy barriers of Si/Al vacancy and TiSi anti-site defects along the atomic plane A are in the range of 0.3 to 0.9 eV, indicating their high mobility and the fast recovery of Si/ Al Frenkel defects and Ti-A antisite pairs after irradiation. This layered structure induced large disorder accommodation and fast defect recovery must play an important role in the micro-structural response of Ti(3)AC(2) to irradiation.
部门归属	[wang, jiemin ; liu, bin ; wang, jingyang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [zhou, yanchun] aerosp res inst mat & proc technol, beijing 100076, peoples r china. ; wang, jy (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 whenhua rd, shenyang 110016, peoples r china. ; jywang@imr.ac.cn ; yczhou714@gmail.com
关键词	Radiation Tolerance m(n+1)Ax(n) Phases Ti3alc2 Ti3sic2 Irradiation Damage Ti2alc
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73951
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. M.,Liu Wang, B.,Wang, J. Y.,et al. Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti(3)AC(2) (A = Si, Al)[J]. Physical Chemistry Chemical Physics,2015,17(14):8927-8934.
APA	J. M.,Liu Wang, B.,Wang, J. Y.,&Zhou, Y. C..(2015).Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti(3)AC(2) (A = Si, Al).Physical Chemistry Chemical Physics,17(14),8927-8934.
MLA	J. M.,et al."Theoretical investigation of thermodynamic stability and mobility of the intrinsic point defects in Ti(3)AC(2) (A = Si, Al)".Physical Chemistry Chemical Physics 17.14(2015):8927-8934.