Wedge disclination description of emergent core-shifted grain boundaries at free surfaces
Citation:
Zhang, X. and Demirel, I. and Boland, J.J., Wedge disclination description of emergent core-shifted grain boundaries at free surfaces, Scripta Materialia, 234, 115562, 2023Download Item:
Abstract:
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and atomic calculations point to its universality in fcc metal systems. Restructuring is due to a preference for boundaries to shift their tilt axis across the
plane towards [112] and ultimately to form low energy [112] core shifted boundaries (CSBs). However, the observed geometry of these emergent boundaries is not reproduced by atomic calculations and the driving force is still controversial due to inconsistencies between the computational continuum analysis and atomic calculations. Here, using atomic calculations that involve a methodical shift of the dislocation core, we confirmed the geometry of emergent boundaries observed in experiment and reconciled the atomic calculations with the elastic analysis through the inclusion of a straight wedge disclination at the free surface.
Sponsor
Grant Number
Science Foundation Ireland (SFI)
16/IA/4462
Science Foundation Ireland (SFI)
12/RC/2278
Author's Homepage:
http://people.tcd.ie/jboland
Author: Boland, John
Type of material:
Journal ArticleCollections
Series/Report no:
Scripta Materialia234
115562
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Full text availableDOI:
http://dx.doi.org/10.1016/j.scriptamat.2023.115562Metadata
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