Dual migration modes of unfaulted disconnections on curved twin boundaries
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arXiv
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| Format: | Preprint |
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2026
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| _version_ | 1866917362384502784 |
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| author | He, Hongrui Lyu, Hao Si, Xueting |
| author_facet | He, Hongrui Lyu, Hao Si, Xueting |
| contents | Grain boundary migration governs microstructural evolution in crystalline materials, directly influencing mechanical properties such as strength and thermal stability. Disconnections, which are line defects formed at grain boundaries in response to local curvature, have been identified as critical carriers of boundary migration. Here, we investigate the glide of unfaulted disconnections (UFDs) on a coherent twin boundary in aluminum at elevated temperatures using molecular dynamics simulations combined with the Nudged Elastic Band (NEB) method. Our results reveal a striking bifurcation in migration behavior depending on the disconnection core structure. UFDs with a pure edge Burgers vector migrate via a thermally activated double-kink mechanism, exhibiting a migration velocity that increases monotonically with temperature. In contrast, UFDs containing a screw dipole component possess an energy barrier approximately eight times lower, and their core structure undergoes a continuous transformation during glide, giving rise to stochastic, bidirectional motion with no systematic temperature dependence. These findings demonstrate that the disconnection core structure fundamentally dictates the migration mode and kinetics of twin boundaries, offering new mechanistic insights into disconnection-mediated grain boundary migration. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_24987 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Dual migration modes of unfaulted disconnections on curved twin boundaries He, Hongrui Lyu, Hao Si, Xueting Materials Science Grain boundary migration governs microstructural evolution in crystalline materials, directly influencing mechanical properties such as strength and thermal stability. Disconnections, which are line defects formed at grain boundaries in response to local curvature, have been identified as critical carriers of boundary migration. Here, we investigate the glide of unfaulted disconnections (UFDs) on a coherent twin boundary in aluminum at elevated temperatures using molecular dynamics simulations combined with the Nudged Elastic Band (NEB) method. Our results reveal a striking bifurcation in migration behavior depending on the disconnection core structure. UFDs with a pure edge Burgers vector migrate via a thermally activated double-kink mechanism, exhibiting a migration velocity that increases monotonically with temperature. In contrast, UFDs containing a screw dipole component possess an energy barrier approximately eight times lower, and their core structure undergoes a continuous transformation during glide, giving rise to stochastic, bidirectional motion with no systematic temperature dependence. These findings demonstrate that the disconnection core structure fundamentally dictates the migration mode and kinetics of twin boundaries, offering new mechanistic insights into disconnection-mediated grain boundary migration. |
| title | Dual migration modes of unfaulted disconnections on curved twin boundaries |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.24987 |