First-principles study of Be content on the structural and mechanical properties of TiAl alloy

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	First-principles study of Be content on the structural and mechanical properties of TiAl alloy; First-principles study of Be content on the structural and mechanical properties of TiAl alloy
	Y. L. Liu; H. Li; L. Zhang; S. Q. Wang; H. Q. Ye
	2009 ; 2009
发表期刊	Journal of Alloys and Compounds ; Journal of Alloys and Compounds
ISSN	0925-8388 ; 0925-8388
卷号	475 期号:1-2 页码:401-407
摘要	The effect of large range Be addition (0-20.83 at.% Be) on the lattice distortion as well as dislocation mobility in TiAl was examined by density functional theory (DFT) calculations. The calculation of the formation energy showed that Be obviously decreases the phase stability. The shearing energy barrier of the TiAl alloys with Be solute is weakened by stages during the static shear deformation process. Further analysis of the partial density of states reveals that the physical origin is closely related with the content and atomic configuration of Be. The weakening effect of shearing energy barrier at the first stage occurs because of the decrement in the phase stability, which is induced by low Be addition related long-range alloying effect. The notable weakening effect at the second stage originates from the reduced p-d and enhanced p-p bonding, which is induced by large Be addition related short-range alloying interaction. (C) 2008 Elsevier B.V. All rights reserved.; The effect of large range Be addition (0-20.83 at.% Be) on the lattice distortion as well as dislocation mobility in TiAl was examined by density functional theory (DFT) calculations. The calculation of the formation energy showed that Be obviously decreases the phase stability. The shearing energy barrier of the TiAl alloys with Be solute is weakened by stages during the static shear deformation process. Further analysis of the partial density of states reveals that the physical origin is closely related with the content and atomic configuration of Be. The weakening effect of shearing energy barrier at the first stage occurs because of the decrement in the phase stability, which is induced by low Be addition related long-range alloying effect. The notable weakening effect at the second stage originates from the reduced p-d and enhanced p-p bonding, which is induced by large Be addition related short-range alloying interaction. (C) 2008 Elsevier B.V. All rights reserved.
部门归属	[liu, yong-li; zhang, lin] northeastern univ, inst mat phys & chem, shenyang 110004, peoples r china. [li, hong; wang, shao-qing; ye, heng-qiang] chinese acad sci, inst met res, shenyang natl labs mat sci, shenyang 110016, peoples r china. [ye, heng-qiang] peking univ, electron microscope labs, beijing 100871, peoples r china.;liu, yl (reprint author), northeastern univ, inst mat phys & chem, shenyang 110004, peoples r china;ylliu@imp.neu.edu.cn ; [liu, yong-li; zhang, lin] northeastern univ, inst mat phys & chem, shenyang 110004, peoples r china. [li, hong; wang, shao-qing; ye, heng-qiang] chinese acad sci, inst met res, shenyang natl labs mat sci, shenyang 110016, peoples r china. [ye, heng-qiang] peking univ, electron microscope labs, beijing 100871, peoples r china.;liu, yl (reprint author), northeastern univ, inst mat phys & chem, shenyang 110004, peoples r china;ylliu@imp.neu.edu.cn
关键词	Transition Metal Alloys And Compounds Transition Metal Alloys And Compounds Electronic Properties Electronic Properties Mechanical Mechanical Properties Properties Anisotropy Anisotropy Computer Simulations Computer Simulations Phase-transformation Phase-transformation Temperature Deformation Temperature Deformation Shear Deformation Shear Deformation Microstructure Microstructure Compound Compound Behavior Behavior Nb Nb Cr Cr Al Al Dislocation Dislocation
URL	查看原文 ; 查看原文
WOS记录号	WOS:000265911700088 ; WOS:000265911700088
引用统计	被引频次：12[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/321006/32134
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Liu,H. Li,L. Zhang,et al. First-principles study of Be content on the structural and mechanical properties of TiAl alloy, First-principles study of Be content on the structural and mechanical properties of TiAl alloy[J]. Journal of Alloys and Compounds, Journal of Alloys and Compounds,2009, 2009,475, 475(1-2):401-407, 401-407.
APA	Y. L. Liu,H. Li,L. Zhang,S. Q. Wang,&H. Q. Ye.(2009).First-principles study of Be content on the structural and mechanical properties of TiAl alloy.Journal of Alloys and Compounds,475(1-2),401-407.
MLA	Y. L. Liu,et al."First-principles study of Be content on the structural and mechanical properties of TiAl alloy".Journal of Alloys and Compounds 475.1-2(2009):401-407.