Publication date: Apr 27, 2020
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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File name | Size | Description |
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Mg_DFT_mechanical.tar.xz
MD5md5:5584f25ba4e7edbcc638ae78ce2a2285
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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. |
2020.129 (version v2) | Oct 22, 2020 | DOI10.24435/materialscloud:8f-1s |
2020.0046/v1 (version v1) [This version] | Apr 27, 2020 | DOI10.24435/materialscloud:2020.0046/v1 |