Structures of Interfaces in Crystalline Solids

Finnis, Michael W.; Rühle, M.

doi:10.1002/9783527603978.mst0009

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2006

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“…Once the rotation has been fixed, there is an additional degree of freedom for the boundary. This consists in a rigid translation of one grain with respect to the other in the boundary plane within the so-called Displacement Shift Complete Lattice (DSCL) unit cell, a subset of the CSL unit cell containing all non-equivalent translations [7]. The axis of rotation of one grain with respect to the other is normal to the boundary interface in a twist boundary, while parallel in a tilt boundary.…”

Section: Methodology and Simulation Detailsmentioning

confidence: 99%

Modelling Grain Boundary Sliding from First Principles

Molteni

2004

MSF

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Grain boundary sliding is an important process affecting the mechanical properties of polycrystalline materials. To elucidate the microscopic mechanisms that accompany the sliding, density functional theory simulations of twist and tilt boundaries in germanium, a typical brittle semiconductor, and aluminium, a typical ductile metal, have been performed. A variety of sliding behaviours, which depend not only on the covalent versus metallic character of the bonding, but also on the boundary geometry, the local order and the presence of defects, is found. While in germanium sliding is controlled by local stick-slip events involving rebonding of a few atoms at the boundary interface, in aluminium larger numbers of atoms act in concert over extended areas, ultimately limited by boundary defects.

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Section: Methodology and Simulation Detailsmentioning

confidence: 99%