The impact of carbon and oxygen in alpha-titanium: ab initio study of solution enthalpies and grain boundary segregation

被引：23

作者：

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

Hickel, T. ^{[1
]}

Neugebauer, J. ^{[1
]}

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

机构：

[1] Max Planck Inst Eisenforsch GmbH, Max Planck Str 1, D-40237 Dusseldorf, Germany

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

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2016年 / 28卷 / 38期

关键词：

grain boundary segregation; titanium; first-principles; COMMERCIALLY PURE TITANIUM; HCP METALS; BASIS-SET; TI; DEFORMATION; STRENGTH; ALLOYS; ENERGY; 1ST-PRINCIPLES; DUCTILITY;

D O I：

10.1088/0953-8984/28/38/385001

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The solution, grain boundary (GB) segregation, and co-segregation of carbon and oxygen atoms in alpha-titanium are studied using density functional theory. For five titanium tilt boundaries, including T1, T2, and C1 twin systems, we determine the GB structure, as well as GB energy and excess volume. The segregation energies and volumes of carbon and oxygen are calculated for 23 inequivalent interstitial voids, while for co-segregation 75 configurations are considered. It is obtained that depending on the type of the segregation void both a positive and a negative segregation process is possible. The physical reasons of segregation are explained in terms of the analysis of the void atomic geometry, excess volume and features of the electronic structure at the Fermi level. Although carbon and oxygen show qualitatively similar properties in alpha-Ti, several distinctions are observed for their segregation behavior and mutual interactions.

引用

页数：12

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