First-principles core energies of isolated basal and prism screw dislocations in magnesium

Research output: Contribution to journalArticlepeer-review

Abstract

We use first-principles energy density method (EDM) to calculate atomic energies for isolated (Formula presented.) -type basal and prism screw dislocation cores in Mg and compute line energies and core energy differences. The atomic energy distribution in the dislocations reflect the slip in the cores and the elastic energy further afield. Line energies are computed by summing up atomic energies, from which core energies and energy differences are straightforward to determine. We compare our results with two different classical potentials.

Original languageEnglish (US)
Pages (from-to)360-368
Number of pages9
JournalMaterials Research Letters
Volume10
Issue number6
DOIs
StatePublished - 2022

Keywords

  • Dislocation core
  • density-functional theory
  • energy density method
  • line energy

ASJC Scopus subject areas

  • General Materials Science

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