@article{30a8979040a94328a8e52c6ec1e78d4c,
title = "First-principles core energies of isolated basal and prism screw dislocations in magnesium",
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.",
keywords = "Dislocation core, density-functional theory, energy density method, line energy",
author = "Yang Dan and Trinkle, {Dallas R.}",
note = "Funding Information: This work is sponsored by the NSF program [grant number MPS-1940303]. The authors thank Vikram Gavini and Sambit Das for helpful discussions of their orbital-free density functional theory work. This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and which is supported by funds from the University of Illinois at Urbana-Champaign. Funding Information: The authors thank Vikram Gavini and Sambit Das for helpful discussions of their orbital-free density functional theory work. This work made use of the Illinois Campus Cluster, a computing resource that is operated by the Illinois Campus Cluster Program (ICCP) in conjunction with the National Center for Supercomputing Applications (NCSA) and which is supported by funds from the University of Illinois at Urbana-Champaign. Publisher Copyright: {\textcopyright} 2022 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.",
year = "2022",
doi = "10.1080/21663831.2022.2051763",
language = "English (US)",
volume = "10",
pages = "360--368",
journal = "Materials Research Letters",
issn = "2166-3831",
publisher = "Taylor and Francis Ltd.",
number = "6",
}