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- Publisher Website: 10.1038/s41524-023-01181-7
- Scopus: eid_2-s2.0-85180148551
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Article: Finite-temperature screw dislocation core structures and dynamics in α-titanium
Title | Finite-temperature screw dislocation core structures and dynamics in α-titanium |
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Authors | |
Issue Date | 21-Dec-2023 |
Publisher | Nature 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 Identifier | http://hdl.handle.net/10722/344571 |
DC Field | Value | Language |
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dc.contributor.author | Liu, Anwen | - |
dc.contributor.author | Wen, Tongqi | - |
dc.contributor.author | Han, Jian | - |
dc.contributor.author | Srolovitz, David J. | - |
dc.date.accessioned | 2024-07-31T06:22:16Z | - |
dc.date.available | 2024-07-31T06:22:16Z | - |
dc.date.issued | 2023-12-21 | - |
dc.identifier.citation | npj Computational Materials, 2023, v. 9, n. 1 | - |
dc.identifier.uri | http://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.language | eng | - |
dc.publisher | Nature Research | - |
dc.relation.ispartof | npj Computational Materials | - |
dc.title | Finite-temperature screw dislocation core structures and dynamics in α-titanium | - |
dc.type | Article | - |
dc.identifier.doi | 10.1038/s41524-023-01181-7 | - |
dc.identifier.scopus | eid_2-s2.0-85180148551 | - |
dc.identifier.volume | 9 | - |
dc.identifier.issue | 1 | - |
dc.identifier.eissn | 2057-3960 | - |
dc.identifier.issnl | 2057-3960 | - |