Shear deformation in Ti(3)Al: atomic, dynamic and static simulations

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	Shear deformation in Ti(3)Al: atomic, dynamic and static simulations
	Y. L. Liu ; L. Zhang ; S. Q. Wang ; H. Q. Ye
刊名	Modelling and Simulation in Materials Science and Engineering
	2008
卷号	16 期号:8
关键词	tial based alloys phase-transformation 1st-principles dislocation interfaces
ISSN号	0965-0393
中文摘要	The dynamical shear deformation-induced HCP -> FCC process in Ti(3)Al was systematically investigated using both molecular dynamics ( MD) and ab initio methods. The details of the dislocation initiation, the microstructure evolution and the velocity field effect were presented and discussed. The MD simulation reveals that, with the increment of the velocity field, the deformation-induced dislocation slide may happen by three modes based on the nucleation of an initial FCC core, i.e. the continued fault slipping may initiate every other three layers, every other one and then three layers and every other one atomic layer. The corresponding transformed structure is an alternate existence of the single FCC and HCP plate, 18R fault, and the FCC plate containing three ABC units or more. The mechanism was further explored based on ab initio calculations of the detailed energy variation at different fault transition modes. The results promote systematic understanding of the stress induced fault transition mechanism in experimental observations.
原文出处	://WOS:000260759100008
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/32983]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Liu,L. Zhang,S. Q. Wang,et al. Shear deformation in Ti(3)Al: atomic, dynamic and static simulations[J]. Modelling and Simulation in Materials Science and Engineering,2008,16(8).
APA	Y. L. Liu,L. Zhang,S. Q. Wang,&H. Q. Ye.(2008).Shear deformation in Ti(3)Al: atomic, dynamic and static simulations.Modelling and Simulation in Materials Science and Engineering,16(8).
MLA	Y. L. Liu,et al."Shear deformation in Ti(3)Al: atomic, dynamic and static simulations".Modelling and Simulation in Materials Science and Engineering 16.8(2008).