First-principles study of shear deformation in TiAl and Ti3Al

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	First-principles study of shear deformation in TiAl and Ti3Al
	Y. L. Liu; L. M. Liu; S. Q. Wang; H. Q. Ye
	2007
发表期刊	Intermetallics
ISSN	0966-9795
卷号	15 期号:3 页码:428-435
摘要	The phase transition of titanium aluminides during the shear deformation is one of the most interesting issues. Using the DFF calculations, the shear deformation behaviors in gamma-TiAl and alpha(2)-Ti3Al were investigated to understand the intrinsic mechanisms of phase transitions. The stress-strain curves present that, the 1/6[11 (2) over bar](111) shear deformation, whose maximum internal strength is 4.30 GPa, is the easiest way in gamma-TiAl. Meanwhile, the shear deformation in TiAl is more difficult than that of 1/3[10 (1) over bar0](0001) shear process in Ti3Al, whose maximum internal strength is 2.86 GPa. These results reveal that the alpha(2) -> gamma phase transition happens more easily than the reverse transformation. The further analysis of the elastic constants and the partial density of states (PDOS) exhibits the main reasons as (i) TiAl has larger shear constants than TiAl, and (ii) the Ti-Al bonding is stronger than that of Ti-Ti in TiAl, while Ti3Al shows the contrasting feature. (c) 2006 Elsevier Ltd. All rights reserved.
部门归属	chinese acad sci, shenyang natl lab mat sci, solid atom imaging div, inst met res, shenyang 110016, peoples r china. peking univ, electron microscope lab, beijing 100871, peoples r china. chinese acad sci, grad sch, beijing 100049, peoples r china.;liu, yl (reprint author), chinese acad sci, shenyang natl lab mat sci, solid atom imaging div, inst met res, 72 wenhua rd, shenyang 110016, peoples r china;yongliliu@imr.ac.cn
关键词	Multiphase Intermetallics Plastic Deformation Mechanisms Ab Initio Calculations Phase Stability Prediction Aero-engine Components Stacking-fault Energies Phase-transformation Alloying Elements Dislocation Nucleation Electronic-structure Elastic-constants Room-temperature Tensile-strength 1st Principles Al
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WOS记录号	WOS:000244627900026
引用统计	被引频次：64[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/321006/33722
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 and Ti3Al[J]. Intermetallics,2007,15(3):428-435.
APA	Y. L. Liu,L. M. Liu,S. Q. Wang,&H. Q. Ye.(2007).First-principles study of shear deformation in TiAl and Ti3Al.Intermetallics,15(3),428-435.
MLA	Y. L. Liu,et al."First-principles study of shear deformation in TiAl and Ti3Al".Intermetallics 15.3(2007):428-435.