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

共 23 条

[1] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[2] The effect of oxygen and stress state on the yield behavior of commercially pure titanium [J].

Brandes, M. C. ;

Baughman, M. ;

Mills, M. J. ;

Williams, J. C. .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2012, 551 :13-18

[3] Semidiscrete variational Peierls framework for dislocation core properties [J].

Bulatov, VV ;

Kaxiras, E .

PHYSICAL REVIEW LETTERS, 1997, 78 (22) :4221-4224

[4] SEMIEMPIRICAL, QUANTUM-MECHANICAL CALCULATION OF HYDROGEN EMBRITTLEMENT IN METALS [J].

DAW, MS ;

BASKES, MI .

PHYSICAL REVIEW LETTERS, 1983, 50 (17) :1285-1288

[5] Oxygen boost diffusion for the deep-case hardening of titanium alloys [J].

Dong, H ;

Li, XY .

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2000, 280 (02) :303-310

[6] A climbing image nudged elastic band method for finding saddle points and minimum energy paths [J].

Henkelman, G ;

Uberuaga, BP ;

Jónsson, H .

JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :9901-9904

[7]

Leyens C., 2003, Titanium and Titanium Alloys: Fundamental and Applications, V1st

[8] LITERATURE SURVEY ON DIFFUSIVITIES OF OXYGEN, ALUMINUM, AND VANADIUM IN ALPHA-TITANIUM, BETA-TITANIUM, AND IN RUTILE [J].

LIU, Z ;

WELSCH, G .

METALLURGICAL TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 1988, 19 (04) :1121-1124

[9] Nucleation of ordered particles at dislocations and formation of split patterns [J].

Luo, W. ;

Shen, C. ;

Wang, Y. .

ACTA MATERIALIA, 2007, 55 (08) :2579-2586

[10] An atomic-level model for studying the dynamics of edge dislocations in metals [J].

Osetsky, YN ;

Bacon, DJ .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2003, 11 (04) :427-446

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