First principles calculations for vacancy formation energy and solute-vacancy interaction energy in α-Ti

被引：0

作者：

Hu, QM ^{[1
]}

Xu, DS ^{[1
]}

Li, D ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Met Res, Shenyang 110015, Peoples R China

来源：

INTERNATIONAL JOURNAL OF MATERIALS & PRODUCT TECHNOLOGY | 2001年

关键词：

first principles calculation; vacancy formation energy; solute-vacancy interaction energy; alpha titanium; creep;

D O I：

暂无

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Knowledge of point defect is essential for the understanding of various processes such as solute diffusion and creep in the materials. In this paper, the vacancy formation energy and the solute-vacancy interaction energy in alpha titanium were calculated using the LMTO-ASA method. The solutes investigated include Al, Si and most of the elements in the fourth row of the periodic table. The vacancy formation energy calculated is 2.11eV. The transition metal elements such as V, Cr, Mn, Fe, Co are repulsive to vacancy except for Sc, while the simple metal elements such as Al, Si, Zn, Ga, Ge, are attractive to vacancy except for Cu. The effects of the solute-vacancy interaction on the solute diffusion in alpha-Ti and creep resistance of alpha-Ti alloy are discussed.

引用

页码：622 / 627

页数：6

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