Molecular simulations of supercritical fluids at grain boundaries

Layering transitions at grain boundaries

We review various simplified models that have been advanced to describe layering (complexion) transitions at grain boundaries in multicomponent solids. In particular, we first outline lattice-gas, off-lattice atomistic and thermodynamic models that have been employed to investigate phase-like behavior at segregated grain boundaries. The results of these investigations are summarized in the form...

Molecular dynamics simulations of nanoindentation and scratch in Cu grain boundaries

The dynamic nanomechanical characteristics of Cu films with different grain boundaries under nanoindentation and scratch conditions were studied by molecular dynamics (MD) simulations. The type of grain boundary is the main factor in the control of the substrate atoms with respect to the size of dislocations since the existence of the grain boundary itself restricts the movement associated with...

Hydraulic jumps at boundaries in rotating fluids

We consider three-dimensional hydraulic jumps (shocks) propagating along boundaries in rotating fluids. This study is motivated by earlier work (Fedorov & Melville 1995), which dealt with the evolution to breaking of nonlinear Kelvin waves. We obtain the jump relations and derive an evolution equation for the jump as it propagates along the boundary. It is shown that after some initial adjustme...

Order and structural units in simulations of twist grain boundaries in silicon at absolute zero

Liquid nucleation at superheated grain boundaries.

Grain boundaries with relatively low energies can be superheated above the melting temperature and eventually melt by heterogeneous nucleation of liquid droplets. We propose a thermodynamic model of this process based on the sharp-interface approximation with a disjoining potential. The distinct feature of the model is its ability to predict the shape and size of the critical nucleus by using a...