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First-principles prediction of kink-pair activation enthalpy on screw dislocations in bcc transition metals: V, Nb, Ta, Mo, W, and Fe

TitleFirst-principles prediction of kink-pair activation enthalpy on screw dislocations in bcc transition metals: V, Nb, Ta, Mo, W, and Fe
Publication TypeJournal Article
Year of Publication2015
AuthorsDezerald L, Proville L., Ventelon L, Willaime F., Rodney D.
JournalPhysical Review B
Volume91
Issue9
Pagination Article Number 094105
Date PublishedMar-09-2015
ISSN1098-0121
Abstract

The atomistic study of kink pairs on screw dislocations in body-centered cubic (bcc) metals is challenging because interatomic potentials in bcc metals still lack accuracy and kink pairs require too many atoms to be modeled by first principles. Here, we circumvent this difficulty using a one-dimensional line tension model whose parameters, namely the line tension and Peierls barrier, are reachable to density functional theory calculations. The model parameterized in V, Nb, Ta, Mo, W, and Fe, is used to study the kink-pair activation enthalpy and spatial extension. Interestingly, we find that the atomistic line tension is more than twice the usual elastic estimates. The calculations also show interesting group tendencies with the line tension and kink-pair width larger in group V than in group VI elements. Finally, the present kink-pair activation energies are shown to compare qualitatively with experimental data and potential origins of quantitative discrepancies are discussed.

URLhttps://link.aps.org/doi/10.1103/PhysRevB.91.094105
DOI10.1103/PhysRevB.91.094105
Short TitlePhys. Rev. B
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