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Article: Finite-temperature screw dislocation core structures and dynamics in α-titanium

TitleFinite-temperature screw dislocation core structures and dynamics in α-titanium
Authors
Issue Date21-Dec-2023
PublisherNature Research
Citation
npj Computational Materials, 2023, v. 9, n. 1 How to Cite?
Abstract

A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an 〈a〉 screw dislocation in α-Ti. The free energy barriers for the core dissociation transitions and Peierls barriers for dislocation glide as a function of temperature are extracted from the MD simulations (based on machine learning interatomic potentials and optimization); these form the input to kMC simulations. Dislocation random walk trajectories from kMC agree well with those predicted by MD. On some planes, dislocations move via a locking-unlocking mechanism. Surprisingly, some dislocations glide in directions that are not parallel with the core dissociation direction. The MD/kMC multiscale method proposed is applicable to dislocation motion in simple and complex materials (not only screw dislocations in Ti) as a function of temperature and stress state.


Persistent Identifierhttp://hdl.handle.net/10722/344571

 

DC FieldValueLanguage
dc.contributor.authorLiu, Anwen-
dc.contributor.authorWen, Tongqi-
dc.contributor.authorHan, Jian-
dc.contributor.authorSrolovitz, David J.-
dc.date.accessioned2024-07-31T06:22:16Z-
dc.date.available2024-07-31T06:22:16Z-
dc.date.issued2023-12-21-
dc.identifier.citationnpj Computational Materials, 2023, v. 9, n. 1-
dc.identifier.urihttp://hdl.handle.net/10722/344571-
dc.description.abstract<p>A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an 〈<strong>a</strong>〉 screw dislocation in <em>α</em>-Ti. The free energy barriers for the core dissociation transitions and Peierls barriers for dislocation glide as a function of temperature are extracted from the MD simulations (based on machine learning interatomic potentials and optimization); these form the input to kMC simulations. Dislocation random walk trajectories from kMC agree well with those predicted by MD. On some planes, dislocations move via a locking-unlocking mechanism. Surprisingly, some dislocations glide in directions that are not parallel with the core dissociation direction. The MD/kMC multiscale method proposed is applicable to dislocation motion in simple and complex materials (not only screw dislocations in Ti) as a function of temperature and stress state.<br></p>-
dc.languageeng-
dc.publisherNature Research-
dc.relation.ispartofnpj Computational Materials-
dc.titleFinite-temperature screw dislocation core structures and dynamics in α-titanium -
dc.typeArticle-
dc.identifier.doi10.1038/s41524-023-01181-7-
dc.identifier.scopuseid_2-s2.0-85180148551-
dc.identifier.volume9-
dc.identifier.issue1-
dc.identifier.eissn2057-3960-
dc.identifier.issnl2057-3960-

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