Grain boundaries in nanomaterials



A method for the construction of initial atomic models of nanocrystals with extrinsic dislocations in grain boundaries for molecular dynamics simulations is developed. The method is used to determine atomic structures and energies of grain boundaries in columnar f.c.c. nanocrystals with [112] column axis.

A method for the construction of initial structures for molecular dynamics simulations of nanocrystals with nonequilibrium grain boundaries containing extrinsic dislocations

A method for the construction of initial atomic models of nanocrystals with extrinsic dislocations in grain boundaries for molecular dynamics simulations is developed. The method is used to determine atomic structures and energies of grain boundaries in columnar f.c.c. nanocrystals with [112] column axis.
A.A. Nazarov, R.T. Murzaev
Year: 2018 Volume: 8     Issue: 1 Pages: 5-10