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Stress-dependence of generalized stacking fault energies: a DFT study

Binglun Yin1*, Predrag Andric1, W. A. Curtin1

1 Laboratory for Multiscale Mechanics Modeling (LAMMM), École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

* Corresponding authors emails: binglun.yin@epfl.ch
DOI10.24435/materialscloud:2019.0089/v1 [version v1]

Publication date: Dec 17, 2019

How to cite this record

Binglun Yin, Predrag Andric, W. A. Curtin, Stress-dependence of generalized stacking fault energies: a DFT study, Materials Cloud Archive 2019.0089/v1 (2019), doi: 10.24435/materialscloud:2019.0089/v1.

Description

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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Files

File name Size Description
README.txt
MD5md5:1788231fa8808cf1b1fed5935e891617
540 Bytes README
20180426_SF_stress_dependence_least.tar.xz
MD5md5:ef4b3cf8a3a5fa9b0a4342f59eeace95
57.7 MiB VASP key input and output of the GSFE calculations under various tensile stress, for Cu, Al, and Mg.
vasp_mypatch-master.zip
MD5md5:31994952f9b820a81bfc2dac2adf517c
3.9 KiB The patch file to VASP source code which enables the implementation of applied normal stress.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Paper in which these DFT results are presented.)
P. Andric, B. Yin, W. A. Curtin, Journal of the Mechanics and Physics of Solids, 122, 262-279 (2019) doi:10.1016/j.jmps.2018.09.007

Keywords

ERC stacking fault stress dependence generalized stacking fault energy inelastic displacement of stacking fault MARVEL/DD2

Version history:

2019.0089/v1 (version v1) [This version] Dec 17, 2019 DOI10.24435/materialscloud:2019.0089/v1