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
收藏
页码：32 / 35
页数：4
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