Molecular dynamic simulation of the melting process in Ni3Al alloy

The melting process for an intermetallic compound Ni3Al is modeled with the use of two molecular dynamics (MD) methods, i.e., classical MD and ab initio MD. In the first case, we have a good statistics; however the results of modeling significantly depend on the choice of an interatomic interaction potential model. In the second case, any fitting parameters are not necessary, but a great computational power is required. The ab initio MD results are in better agreement with experiment. However, using this method, it is impossible to receive good statistics because of a small number of atoms. The two methods are mutually complimentary and allow to obtain valid results in the modeling of new materials as well.