New vacancy formation and migration energy tests

13-Apr-2018

Two new test drivers for monoatomic cubic and hexagonal close-packed (hcp) crystals are now available on OpenKIM:

• The VacancyFormationEnergyRelaxationVolume test driver contributed by Junhao Li uses ASE to compute the monovacancy formation energy and relaxation volume for cubic (bcc, fcc, sc, diamond) and hcp monoatomic crystals. For a full description of the computed properties, see:
  • unrelaxed formation energy property
  • relaxed formation energy property
  • relaxation volume property

  See for example these results for fcc Al and hcp Zr

• The VacancyFormationMigration test driver contributed by Junhao Li uses ASE to compute the monovacancy formation and migration energies for cubic (bcc, fcc, sc, diamond) and hcp monoatomic crystals. For a full description of the computed properties, see:
  • relaxed formation energy property
  • migration energy

  See for example these results for fcc Al and hcp Zr