One of the main factors of cold sprayed particle adhesion is anchor effect caused by plastic deformation. In this paper, the impact of Ni-base superalloy particle in cold spray using molecular dynamics (MD) method was described. This MD result was compared based on two parameters: (1) degree of plastic deformation, (2) average of number of atom binding at the interface of substrate and particle. As a result, it is thought that the possibility for the contribution of atom binding to adhesive strength between a particle and substrate. And first principle calculation was done to structures of Ni surface by replacing one Ni atom with a metal atom involved in IN738LC. This result shows which atoms in IN738LC contribute to the enhancement of adhesive strength of substrate/particle interface.