ICAMS / Interdisciplinary Centre for Advanced Materials Simulation

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Pure Magnesium DFT calculations for interatomic potential fitting

B. Yin, M. A. Stricker, W. A. Curtin.

Materials Cloud Archive, (2020)

Abstract
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.


Keyword(s): DFT; magnesium; metallurgy; stacking faults; decohesion; surfaces; elasticity; MARVEL/DD2
Cite as: https://archive.materialscloud.org/record/381
DOI: 10.24435/materialscloud:2020.0046/v1
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