The alloying element dependence of the local lattice deformation and the elastic properties of Ni3Al: A molecular dynamics simulation

Abstract

Molecular dynamics (MD) together with the modified analytical embedded atom method (MAEAM) is employed to study the alloying elements (Re, Ru, Co, and Ta) dependence of the elastic properties of L12-Ni3Al. The investigations indicate that the calculated elastic properties of Ni3Al are in reasonable agreement with the previous results. The substituting formation energies of the alloying elements in Ni3Al are calculated to determine the site preference. It is found out that Re, Ru, and Ta atoms prefer to occupy the Al sites, and the Co atom prefers to occupy the Ni site. Based on Re, Ru, and Ta substituting the 1st, 2nd, 3rd, and 4th nearest-neighbor atoms, we ascertain that the substituting manners of these alloying elements have a decisive effect on the bulk modulus and the local crystal lattice of Ni3Al. Moreover, for Re, the bonding interaction plays a predominant role in the improvement in the bulk modulus of Ni3Al, whereas the size effect of Ru and Ta on the improvement in the bulk modulus is more obvious. Finally, the potential reasons of which the alloying elements enhance the bulk modulus are discussed in details.