Lattice-Gas-Decomposition Model for Vacancy Formation Correlated with B2 Atomic Ordering in Intermetallics

Abstract

AbstractThermal vacancy formation correlated with atomic ordering was modelled in B2-ordering A-B binary intermetallics. Ising Hamiltonian was implemented with a specific thermodynamic formalism for thermal vacancy formation based on the phase equilibria in a lattice gas composed of atoms and vacancies. Extensive calculations within the Bragg-Williams approximation [1] were followed by Semi-Grand Canonical Monte Carlo (SGCMC) simulations. It has been demonstrated that for the atomic pair-interaction energies favouring vacancy formation on A-atom sublattice, equilibrium concentrations of vacancies and antisite defects result mutually proportional in well defined temperature ranges. The effect observed both in stoichiometric and non-stoichiometric (both A-rich and B-rich) binary alloys was interpreted as a tendency for triple defect formation. In B-rich alloys vacancy concentration did not extrapolate to zero at 0 K, which indicated the formation of constitutional vacancies. Energetic conditions for the occurrence of the effects were analysed in detail. The modelled temperature dependence of vacancy concentration in the B2-ordering A-B binaries with triple defects will be included in the Kinetic Monte Carlo (KMC) simulations of chemical ordering kinetics in these systems with reference to the experimental results obtained for NiAl [2].