MD Simulation of Crack Propagation along Copper/Sapphire Interface

Abstract

We offer an atomistic model to describe copper/sapphire interface by means of simple interatomic potentials with a few fitting parameters. A successful result is achieved with the use of UBER functional form fitted to the results of rigid tensile test simulated from the first principles. The developed potentials are applied to simulation of crack propagation along oxygen terminated Cu(111)/Al_2O_3(0001) interface, where the dynamics of dislocations emitted by the crack tip are analyzed.