Influence of oxygen content on the mechanical properties of hexagonal Ti-First principles calculations

被引：49

作者：

Kwasniak, P. ^{[1
]}

Muzyk, M. ^{[1
]}

Garbacz, H. ^{[1
]}

Kurzydlowski, K. J. ^{[1
]}

机构：

[1] Warsaw Univ Technol, Fac Mat Sci & Engn, PL-02507 Warsaw, Poland

来源：

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING | 2014年 / 590卷

关键词：

Ab initio calculations; Interstitials; Mechanical properties; Titanium; ELASTIC PROPERTIES; ALPHA-TITANIUM; 1ST PRINCIPLES; 1ST-PRINCIPLES; ALLOYS; MG; MICROSTRUCTURE; CRYSTALS; ELEMENTS; STRAIN;

D O I：

10.1016/j.msea.2013.10.004

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this work we report results of ab initio modeling of structure stability, mechanical properties, lattice distortion and electronic structures of alpha-Ti as a function of concentration and positions of oxygen atoms. The heats of formation for all solutions were negative and in excellent agreement with experimental data. The single crystal elastic constants, elastic modulus anisotropy and polycrystalline Voigt bulk B and shear G moduli were calculated. Based on the values of BIG ratio, the effect of oxygen on Ti ductility was estimated with the conclusion that approximately 1 at% O addition improves elastic and plastic properties. This can be explained by the effect of O concentration on the Ti-Ti bonds and the value of the c/a lattice parameter. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：74 / 79

页数：6

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