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Article: Simulation and analysis of the migration mechanism of Σ5 tilt grain boundaries in an fcc metal
Title | Simulation and analysis of the migration mechanism of Σ5 tilt grain boundaries in an fcc metal |
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Authors | |
Keywords | Atomistic mechanism Molecular dynamics Grain boundary migration |
Issue Date | 2006 |
Citation | Acta Materialia, 2006, v. 54, n. 3, p. 623-633 How to Cite? |
Abstract | The atomistic mechanism by which grain boundaries migrate is important for understanding the relationship between their structures and dynamical properties. We perform a series of three-dimensional molecular dynamic simulations of the migration of Σ5 tilt grain boundaries of different inclinations in nickel. We identify the migration mechanism through frequent quenches and analysis of the atomic displacements, local and global excess volume, and stress. The migration mechanism has the following components: local volume fluctuations precede the displacements of 3-4 linear atomic clusters in the direction parallel to the tilt axis which, in turn, are followed by individual atomic hops that are primarily perpendicular to the boundary plane. Excess volume is key to both the volume fluctuations and the atomic hops perpendicular to the boundary plane. The linear, or string-like, atomic motion parallel to the tilt axis also gives rise to a strong anisotropy in the grain boundary self-diffusivity. © 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
Persistent Identifier | http://hdl.handle.net/10722/303262 |
ISSN | 2021 Impact Factor: 9.209 2020 SCImago Journal Rankings: 3.322 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Zhang, Hao | - |
dc.contributor.author | Srolovitz, David J. | - |
dc.date.accessioned | 2021-09-15T08:24:57Z | - |
dc.date.available | 2021-09-15T08:24:57Z | - |
dc.date.issued | 2006 | - |
dc.identifier.citation | Acta Materialia, 2006, v. 54, n. 3, p. 623-633 | - |
dc.identifier.issn | 1359-6454 | - |
dc.identifier.uri | http://hdl.handle.net/10722/303262 | - |
dc.description.abstract | The atomistic mechanism by which grain boundaries migrate is important for understanding the relationship between their structures and dynamical properties. We perform a series of three-dimensional molecular dynamic simulations of the migration of Σ5 tilt grain boundaries of different inclinations in nickel. We identify the migration mechanism through frequent quenches and analysis of the atomic displacements, local and global excess volume, and stress. The migration mechanism has the following components: local volume fluctuations precede the displacements of 3-4 linear atomic clusters in the direction parallel to the tilt axis which, in turn, are followed by individual atomic hops that are primarily perpendicular to the boundary plane. Excess volume is key to both the volume fluctuations and the atomic hops perpendicular to the boundary plane. The linear, or string-like, atomic motion parallel to the tilt axis also gives rise to a strong anisotropy in the grain boundary self-diffusivity. © 2005 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. | - |
dc.language | eng | - |
dc.relation.ispartof | Acta Materialia | - |
dc.subject | Atomistic mechanism | - |
dc.subject | Molecular dynamics | - |
dc.subject | Grain boundary migration | - |
dc.title | Simulation and analysis of the migration mechanism of Σ5 tilt grain boundaries in an fcc metal | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1016/j.actamat.2005.10.001 | - |
dc.identifier.scopus | eid_2-s2.0-29844433397 | - |
dc.identifier.volume | 54 | - |
dc.identifier.issue | 3 | - |
dc.identifier.spage | 623 | - |
dc.identifier.epage | 633 | - |
dc.identifier.isi | WOS:000235418600006 | - |