期刊
ACTA MATERIALIA
卷 60, 期 3, 页码 1287-1292出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2011.11.024
关键词
Titanium; Dislocations; Plastic deformation; Core structure; Density functional theory
资金
- NSF/CMMI [0846624]
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [0846624] Funding Source: National Science Foundation
Previous density functional theory (DFT) studies of the 1/3 < 1 (2) over bar 10 > screw dislocation in titanium have shown metastable core structures depending on the initial position of the dislocation line. We investigate this problem by modeling a screw dislocation with two initial positions using both DFT and a modified embedded atom (MEAM) potential for Ti with flexible boundary conditions. Both DFT and MEAM produce initial-position-dependent core structures. The MEAM potential stacking fault energies and core structures are in good agreement with DFT. MEAM potential computes the core energies and shows the behavior of both cores under applied strain. We found that the higher-energy core always reconstructs into the lower-energy one independent of the applied strain direction. Transformation from low- to high-energy core was not observed. Therefore, at T = 0 K, only the low-energy core is stable under applied strain. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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