Grain-Boundary Shear-Migration Coupling in Al Bicrystals. Atomistic Modeling

The energy of grain boundary shears is calculated for symmetric grain boundaries (GBs) using ab initio methods and molecular-dynamic modeling in order to elucidate mechanisms that control GB shear-migration coupling in typical symmetric GBs, such as Σ3 (111), Σ5 (012), Σ5 (013) and Σ11 (113) tilt GB...

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Bibliographic Details
Published in:Physics of the solid state 2018-10, Vol.60 (10), p.1916-1923
Main Authors: Kar’kina, L. E., Kar’kin, I. N., Kuznetsov, A. R., Gornostyrev, Yu. N.
Format: Article
Language:English
Subjects:
ALUMINIUM
Analysis
BICRYSTALS
Boundary shear
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
COUPLING
Coupling (molecular)
DIFFUSION BARRIERS
Dynamic models
GRAIN BOUNDARIES
Metals
MIGRATION
Modelling
MOLECULAR DYNAMICS METHOD
Physics
Physics and Astronomy
Shears
SIMULATION
Slippage
Solid State Physics
STACKING FAULTS
SYMMETRY
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Summary:The energy of grain boundary shears is calculated for symmetric grain boundaries (GBs) using ab initio methods and molecular-dynamic modeling in order to elucidate mechanisms that control GB shear-migration coupling in typical symmetric GBs, such as Σ3 (111), Σ5 (012), Σ5 (013) and Σ11 (113) tilt GBs, in Al bicrystal. The energy of generalized grain-boundary stacking faults (GB–SF) is determined, and the preferred directions and the energy barrier are established for grain-boundary slippage. It is shown that the relative slippage of neighboring grains at certain directions of particle shears is accompanied by conservative migration of GB in the direction perpendicular to its plain. The modeling data are comparative to known grain-boundary shear-migration coupling mechanisms in Al.
ISSN:1063-7834
1090-6460
DOI:10.1134/S1063783418100104