Development of a solute and defect concentration dependant Ising model for the study of transmutation induced segregation in neutron irradiated W–(Re, Os) systems

Abstract In this study, radiation-induced precipitation of transmutation products is addressed via the development a new solute and vacancy concentration dependant Ising model for W–Re–Os system. This includes interactions between both Os Re atoms with vacancies, thus facilitating more representative simulations in fusion reactor components. Local dependencies are introduced W–Re, W–Os Re–Os pair interactions. The correctly accounts repulsion small clusters vacancies attraction larger clusters/voids, introduction local interaction coefficients pairs vacancies. To parameterise and/or enthalpy mixing, ? H mix , various configurations solute/defect concentrations, was calculated using density functional theory, within 6 binary systems: W–Os, Re–Os, W–vacancy, Re–vacancy Os–vacancy. energy implemented into SPPARKS Monte Carlo code, successfully used to predict formation voids decorated atoms. Analysis suggests that there strong thermodynamic tendency bind these comparatively weaker binding from energies solute/vacancy were showed tend stabilise increasing attractive constituents.