Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study

IMR OpenIR

	Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study
	Y. L. Liu; H. Li; S. Q. Wang; H. Q. Ye
	2009
发表期刊	Journal of Materials Research
ISSN	0884-2914
卷号	24 期号:10 页码:3165-3173
摘要	Nb can improve the oxidation resistance of TiAl; however, the reported concomitant effects on the mechanical properties are controversial. Therefore, the effect of different Nb additions (0-20.83 at.% Nb) on the lattice distortion as well as dislocation nucleation and mobility of TiAl were examined by density-functional theory calculations to solve the puzzle. The calculation of the formation energy and c/a ratio showed that Nb slightly decreases the phase stability and enhances the anisotropy. The variation of shearing energy barrier demonstrates an interesting staged strengthening effect of Nb on TiAl. Further analyses of the charge density difference and the partial density of states reveal that the physical origination is the electronic anisotropy, which is correlated with the Nb content and distribution.
部门归属	[liu, yongli] northeastern univ, inst mat phys & chem, shenyang 110004, peoples r china. [liu, yongli; li, hong; wang, shaoqing; ye, hengqiang] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [ye, hengqiang] peking univ, electron microscope lab, 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	Phase-transformation Temperature Deformation Tensile Properties Shear Deformation Stacking-faults Base Alloys Microstructure 1st-principles Behavior Al
URL	查看原文
WOS记录号	WOS:000270500100022
引用统计	被引频次：14[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/321006/32133
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,S. Q. Wang,et al. Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study[J]. Journal of Materials Research,2009,24(10):3165-3173.
APA	Y. L. Liu,H. Li,S. Q. Wang,&H. Q. Ye.(2009).Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study.Journal of Materials Research,24(10),3165-3173.
MLA	Y. L. Liu,et al."Nb effects on the structural and mechanical properties of TiAl alloy: Density-functional theory study".Journal of Materials Research 24.10(2009):3165-3173.