Yang Dan, Dallas R. Trinkle. First-principles core energies of isolated basal and prism screw dislocations in magnesium[J]. Materials Research Letters, 2022, 10(6): 360-368.
DOI:
Yang Dan, Dallas R. Trinkle. First-principles core energies of isolated basal and prism screw dislocations in magnesium[J]. Materials Research Letters, 2022, 10(6): 360-368.DOI: 10.1080/21663831.2022.2051763.
First-principles core energies of isolated basal and prism screw dislocations in magnesium
We use first-principles energy density method (EDM) to calculate atomic energies for isolated ⟨𝑎⟩-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.
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references
Das S. Large scale electronic structure studies on the energetics of dislocations in al-mg materials system and its connection to mesoscale models [dissertation]. Ann Arbor, MI: University of Michigan; 2019. (Open in a new window)Google Scholar
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