Effects of crystal orientation on the tensile and shear deformation of nickel–silicon interfaces: A molecular dynamics simulation

Atomistic simulation was used to study the deformation and fracture mechanisms of Ni–Si interfaces under tensile and shear loads dependent on the crystal structure of interface zone. Modified embedded atom method (MEAM) potential was utilized for molecular dynamics (MD) modeling. The simulation includes analysis of common neighbors, coordination number, least-square atomic local strain, and radial distribution function. The profound effect of interface crystallography on the tensile and shear deformation is shown. The highest tensile strength is obtained for interfaces with high plane density due to lowest atomic disorder while under shear loading planes with low density exhibit a high local deformation as a result of regional atomic amorphization. The deformation mechanism in shear mode is shown to be controlled by planner sliding and local amorphization at the interface zone. A general agreement between the strength and atomic planar density at the interface is demonstrated.