Atomistic simulations of the phase stability and elastic properties of nickel–zirconium alloys

We study the phase stability and the elastic properties of amorphous and crystalline nickel–zirconium alloys using the modified embedded-atom method (MEAM). This binary system was chosen because it has been extensively characterized both in the crystalline and amorphous phases. The MEAM potentials developed here predict the melting temperatures of pure Ni and Zr, and those of the known NiZr intermetallic compounds to better than 13%. For all known intermetallic crystalline structures, the enthalpies of formation predicted by the MEAM model compare favorably to experimental data. The calculated atomic volumes show a slight negative deviation from Vegard’s law. Calculated values of the shear modulus of the amorphous phase also show good agreement with experiment.