Effects of oxygen on prismatic faults in α-Ti: a combined quantum mechanics/molecular mechanics study

被引：22

作者：

Bhatia, M. A. ^{[1
]}

Zhang, X. ^{[2
]}

Azarnoush, M. ^{[1
]}

Lu, G. ^{[2
]}

Solanki, K. N. ^{[1
]}

机构：

[1] Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA

[2] Calif State Univ Northridge, Dept Phys & Astron, Northridge, CA 91330 USA

来源：

SCRIPTA MATERIALIA | 2015年 / 98卷

关键词：

Oxygen; Dislocation; First principles; Peierls stress; TITANIUM; DISLOCATIONS; POTENTIALS; DYNAMICS;

D O I：

10.1016/j.scriptamat.2014.11.008

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The mechanical properties of alpha-Ti are greatly affected by the presence of oxygen impurities. Here we focus on the interaction of oxygen with prismatic faults and oxygen diffusion barriers in alpha-Ti using a multiscale quantum mechanics/molecular mechanics approach. We show that a one-sixth monolayer of oxygen addition increases the Peierls stress 4-fold and reduces the dislocation core width by 18%. The calculated hardening effect due to oxygen and the oxygen diffusion barriers are consistent with experiments. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：32 / 35

页数：4

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