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Pure Magnesium DFT calculations for interatomic potential fitting

Binglun Yin1*, Markus Stricker1*, W.A. Curtin1*

1 Laboratory for Multiscale Mechanics Modeling, Institute of Mechanical Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland

* Corresponding authors emails: binglun.yin@epfl.ch, markus.stricker@epfl.ch, william.curtin@epfl.ch
DOI10.24435/materialscloud:2020.0046/v1 [version v1]

Publication date: Apr 27, 2020

How to cite this record

Binglun Yin, Markus Stricker, W.A. Curtin, Pure Magnesium DFT calculations for interatomic potential fitting, Materials Cloud Archive 2020.0046/v1 (2020), doi: 10.24435/materialscloud:2020.0046/v1.

Description

This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun Yin, Markus Stricker and William A. Curtin for fitting a neural network potential with Behler-Parrinello symmetry functions. Binglun Yin carried out the calculation.

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Files

File name Size Description
Mg_DFT_mechanical.tar.xz
MD5md5:5584f25ba4e7edbcc638ae78ce2a2285
35.6 MiB It corresponds to a dataset that is commonly used to fit interatomic potentials for mechanics applications and includes structure-energy relationships for structures used to calculate: 1. Bulk properties - Elastic constants - Cohesive energy - Energy-volume relationship 2. Generalized stacking fault energies - Curve for basal stacking fault - Curve for pyramidal I stacking fault - Curce for pyramidal II stacking fault - Stable stacking faults with \sigma_{3j} relaxation 3. Decohesion and relaxed surfaces - Basal plane - Prism plane - Pyramidal I plane - Pyramidal II plane - Relaxed surfaces 4. Dimer - 2 atom from small to large distance 5. Corner and rod geometries - Basal: bulk, dot, rod - Pyramidal I: bulk, dot, rod - Pyramidal II: bulk, dot, rod 6. Vacancy formation energy - Several structures with varying number of atoms The dataset provides the raw unaltered VASP output.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
M. Stricker, E. Mak, B. Yin, W.A. Curtin, in preparation (2020)

Keywords

DFT magnesium metallurgy stacking faults decohesion surfaces elasticity MARVEL/DD2

Version history:

2020.0046/v1 (version v1) [This version] Apr 27, 2020 DOI10.24435/materialscloud:2020.0046/v1