First-principles investigations of the solute-vacancy interaction energy and its effect on the creep properties of alpha-titanium

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	First-principles investigations of the solute-vacancy interaction energy and its effect on the creep properties of alpha-titanium
	Q. M. Hu; D. S. Xu; D. Li
	2001
发表期刊	Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties
ISSN	0141-8610
卷号	81 期号:12 页码:2809-2821
摘要	The solute-vacancy interaction energy in alpha -Ti is investigated systematically by making a supercell total energy calculation using the linear muffin-tin orbital within the atomic sphere approximation. The solutes studied cover most of the elements from the third to the fifth row in the periodic table. The results show that most of the transition-metal elements in the fourth row are repulsive to the vacancy. The simple metal elements and all the transition-metal elements in the fifth row are attractive to the vacancy. The interaction energy between the transition metal solute and vacancy in alpha -Ti does not exhibit a parabolic behaviour as expected by the d-band-filling mode that has been used to explain the trend of the interaction energy in Cu, Ag, etc. We consider that this deviation is related to the structural instability of some of the solutes in the hcp lattice. Based on the solute-vacancy interaction energy, the effects of the solutes on the creep properties of alpha -Ti alloys are discussed. On comparison of the calculation results and experimental information, a simple relationship between the solute-vacancy interaction and high-temperature creep properties of Ti alloys is found, that is those solutes attractive to the vacancy can improve the creep resistance, while those repulsive to the vacancy have no beneficial effect on the creep resistance. These results indicate that solute-vacancy interaction may be one of the important factors related to the creep properties of the alpha -Ti alloys.
部门归属	chinese acad sci, inst met res, shenyang 110016, peoples r china.;hu, qm (reprint author), chinese acad sci, inst met res, shenyang 110016, peoples r china
关键词	Alloys Al Ni Segregation Cu
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WOS记录号	WOS:000172348000004
引用统计	被引频次：17[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/321006/36671
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. M. Hu,D. S. Xu,D. Li. First-principles investigations of the solute-vacancy interaction energy and its effect on the creep properties of alpha-titanium[J]. Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,2001,81(12):2809-2821.
APA	Q. M. Hu,D. S. Xu,&D. Li.(2001).First-principles investigations of the solute-vacancy interaction energy and its effect on the creep properties of alpha-titanium.Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties,81(12),2809-2821.
MLA	Q. M. Hu,et al."First-principles investigations of the solute-vacancy interaction energy and its effect on the creep properties of alpha-titanium".Philosophical Magazine a-Physics of Condensed Matter Structure Defects and Mechanical Properties 81.12(2001):2809-2821.