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  Migration mechanisms of a faceted grain boundary

Hadian, R., Grabowski, B., Finnis, M. W., & Neugebauer, J. (2018). Migration mechanisms of a faceted grain boundary. Physical Review Materials, 2(4): 043601. doi:10.1103/PhysRevMaterials.2.043601.

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 Creators:
Hadian, Raheleh1, Author           
Grabowski, Blazej1, Author           
Finnis, Michael W.2, Author           
Neugebauer, Jörg3, Author           
Affiliations:
1Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
2Imperial College London, South Kensington Campus, London, UK, ou_persistent22              
3Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863337              

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 Abstract: We report molecular dynamics simulations and their analysis for a mixed tilt and twist grain boundary vicinal to the Σ7 symmetric tilt boundary of the type 123 in aluminum. When minimized in energy at 0K, a grain boundary of this type exhibits nanofacets that contain kinks. We observe that at higher temperatures of migration simulations, given extended annealing times, it is energetically favorable for these nanofacets to coalesce into a large terrace-facet structure. Therefore, we initiate the simulations from such a structure and study as a function of applied driving force and temperature how the boundary migrates. We find the migration of a faceted boundary can be described in terms of the flow of steps. The migration is dominated at lower driving force by the collective motion of the steps incorporated in the facet, and at higher driving forces by the step detachment from the terrace-facet junction and propagation of steps across the terraces. The velocity of steps on terraces is faster than their velocity when incorporated in the facet, and very much faster than the velocity of the facet profile itself, which is almost stationary. A simple kinetic Monte Carlo model matches the broad kinematic features revealed by the molecular dynamics. Since the mechanisms seem likely to be very general on kinked grain-boundary planes, the step-flow description is a promising approach to more quantitative modeling of general grain boundaries. © 2018 authors. Published by the American Physical Society. Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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Language(s): eng - English
 Dates: 2018-04-23
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1103/PhysRevMaterials.2.043601
BibTex Citekey: Hadian2018
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Title: Physical Review Materials
  Abbreviation : Phys. Rev. Mat.
Source Genre: Journal
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Publ. Info: College Park, MD : American Physical Society
Pages: 8 Volume / Issue: 2 (4) Sequence Number: 043601 Start / End Page: - Identifier: ISSN: 2475-9953
CoNE: https://pure.mpg.de/cone/journals/resource/2475-9953