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research article
First-principles core structures of < c+a > edge and screw dislocations in Mg
2014
The core structures of < c + a > edge and screw dislocations in Mg are computed using density functional theory (DFT). Both types dissociate into two 1/2 < c + a > partials on the second-order pyramidal planes. These DFT results are then allowed to relax with embedded-atom and modified embedded-atom (MEAM) potentials. Only MEAM retains the general structure of the DFT predictions. The DFT core structures provide the basis for future investigations of solute effects and calibration of interatomic potentials. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Type
research article
Web of Science ID
WOS:000331025200011
Authors
Publication date
2014
Publisher
Published in
Volume
75
Start page
42
End page
45
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
April 2, 2014
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