First-principles study of shear deformation in TiAl alloys

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	First-principles study of shear deformation in TiAl alloys
	Y. L. Liu; L. M. Liu; S. Q. Wang; H. Q. Ye
	2007
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	440 期号:1-2 页码:287-294
摘要	The stress-induced phase-transition gamma-TiAl <-> alpha(2)-Ti3Al in TiAl alloys was systemically studied by density functional theory (DFT) calculations. We found that the key role in such phase-transition is the alloy composition. Firstly through studying the relationship between the formation energy, structure (fct and hcp) and alloy composition (Ti:Al = 1-3), we acquired that the stability of fct or hcp phases depends on the Ti:AI ratios. When the ratio meets about 1.5, the formation energies of fct and hcp phases are very close, which means both structures have the similar stability. Further shear deformation calculations on such alloys with different structures and compositions show that phases with Ti:Al value close to 1.5 have smaller dislocation nucleation energies and lower maximum shear strengths than those of the stoichiometric TiAl and Ti3Al phases. Such results not only reveal the composition's effect on the reversible phase transition, but also exhibit the intrinsic controlling role on the alloying properties. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. grad univ, chinese acad sci, beijing 100049, peoples r china. peking univ, electron microscopy lab, beijing 100871, peoples r china.;liu, yl (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;yongliliu@imr.ac.cn
关键词	Intermetallics Composition Fluctuations Computer Simulations Phase Transition Al-ni Alloys Phase-transformation Titanium Aluminides 1st Principles Ti3al Dislocation Elements Microstructure Intermetallics Stability
URL	查看原文
WOS记录号	WOS:000248028300058
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33721
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Liu,L. M. Liu,S. Q. Wang,et al. First-principles study of shear deformation in TiAl alloys[J]. Journal of Alloys and Compounds,2007,440(1-2):287-294.
APA	Y. L. Liu,L. M. Liu,S. Q. Wang,&H. Q. Ye.(2007).First-principles study of shear deformation in TiAl alloys.Journal of Alloys and Compounds,440(1-2),287-294.
MLA	Y. L. Liu,et al."First-principles study of shear deformation in TiAl alloys".Journal of Alloys and Compounds 440.1-2(2007):287-294.