Stress-dependence of generalized stacking fault energies: a DFT study
- Laboratory for Multiscale Mechanics Modeling (LAMMM), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland
DOI10.24435/materialscloud:2019.0089/v1 (version v1, submitted on 17 December 2019)
How to cite this entry
Binglun Yin, Predrag Andric, W. A. Curtin, Stress-dependence of generalized stacking fault energies: a DFT study, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0089/v1.
Generalized stacking fault energy (GSFE) is a crucial material property for describing nanoscale plasticity in crystalline materials, such as dislocation dissociation, nucleation, and twinning. The dependence of the GSFE on applied stress normal to the stacking fault (SF) plane has been suggested to influence such phenomena. Here, the SF stress dependence is analyzed through (i) the generalized stacking fault potential energy (GSFE) and (ii) the generalized stacking fault enthalpy (GSFH). Our DFT calculations reveal that the GSFE is almost independent of the applied normal stress, which contradicts the long-standing wisdom and previous studies. We also reveal the inelastic inter-planar normal displacement associated with the SF. The coupling between the positive inelastic normal displacement and the applied normal stress decreases the GSFH.
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|57.7 MiB||VASP key input and output of the GSFE calculations under various tensile stress, for Cu, Al, and Mg.|
|3.9 KiB||The patch file to VASP source code which enables the implementation of applied normal stress.|
17 December 2019 [This version]