Solubility and grain boundary segregation of iron in hcp titanium: A computational study

被引：16

作者：

Aksyonov, D. A. ^{[1
,2
]}

Lipnitskii, A. G. ^{[2
]}

机构：

[1] Skolkovo Inst Sci & Technol, Skoltech Ctr Electrochem Energy Storage, Moscow 143026, Russia

[2] Belgorod State Univ, Ctr Nanostruct Mat & Nanotechnol, Belgorod, Russia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2017年 / 137卷

关键词：

Titanium alloys; Iron; Grain boundary segregation; Density functional theory; ALPHA-TITANIUM; PURE TITANIUM; DIFFUSION; ZR; TI; 1ST-PRINCIPLES; DEFORMATION; TEMPERATURE; OXYGEN; ALLOY;

D O I：

10.1016/j.commatsci.2017.05.034

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Iron is a potential element for developing cheap titanium alloys and a possible stabilizer of the nanostructured state. In this work, solubility, formation of Fe-Fe complexes and grain boundary segregation of Fe are studied in alpha-titanium using density functional theory. It is found that Fe prefers to be in substitutional sites in the bulk region and in interstitial sites at grain boundaries of alpha-Ti. The main contribution to solubility is provided by strongly bound Fe-Fe complexes. At certain conditions segregation of iron can provide notable stabilization of grain boundaries, reducing their energy by more than 200 mJ/m(2). Finally, it is shown that precipitation of Fe at Ti grain boundary is a favorable process that occurred without nucleation barriers. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：266 / 272

页数：7

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