Pure Magnesium DFT calculations for interatomic potential fitting

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  <dc:creator>Yin, Binglun</dc:creator>
  <dc:creator>Stricker, Markus</dc:creator>
  <dc:creator>Curtin, W.A.</dc:creator>
  <dc:date>2020-04-27</dc:date>
  <dc: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.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2020.0046/v1</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:2020.0046/v1</dc:identifier>
  <dc:identifier>mcid:2020.0046/v1</dc:identifier>
  <dc:identifier>oai:materialscloud.org:381</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>DFT</dc:subject>
  <dc:subject>magnesium</dc:subject>
  <dc:subject>metallurgy</dc:subject>
  <dc:subject>stacking faults</dc:subject>
  <dc:subject>decohesion</dc:subject>
  <dc:subject>surfaces</dc:subject>
  <dc:subject>elasticity</dc:subject>
  <dc:subject>MARVEL/DD2</dc:subject>
  <dc:title>Pure Magnesium DFT calculations for interatomic potential fitting</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>