Phase constitution of Ni-based quaternary alloys studied by Monte Carlo simulation Original Research Article

The aim of the paper is to study ordering processes in NiAlCrX quaternary systems (X = Co, Mo, W) using a Monte Carlo simulation technique. To simulate the ordering processes the Ising Hamiltonian was used to express the configurational energy of the system. Pair interactions were introduced by means of phenomenological Lennard–Jones potentials. The interactions up to the third coordination sphere were taken into account. The ordering process itself was realized by direct atomic pair exchanges (Kawasaki dynamics). The value of an average lattice parameter was readjusted periodically during the calculation to minimize the total energy. The atomic structure of a model crystal after 10,000 Monte Carlo steps was shown to contain ordered domains of several phases depending on the nominal composition.