Simulation of ordering and diffusion in CrxMoNbTaVW alloys within the framework of the N-body approach when specifying interatomic interactions

Abstract

Purpose. Development of interatomic potentials for atomistic simulation of alloys based on refractory metals of the V-Cr-Nb-Mo-Ta-W system and atomistic simulation using these ordering and diffusion potentials in CrxMoNbTaVW alloys. Methods. The development of the interatomic potentials of the V-Cr-Nb-Mo-Ta-W system was carried out within the framework of the 𝑁-body approach; To optimize the parameters of the potentials, the results of calculations within the framework of the electron density functional theory using the VASP software package were used as target values; the simulations of ordering and diffusion was carried out using methods of molecular dynamics and the developed We have previously used the combined method of molecular dynamics and the Monte Carlo method (MD+MK). Results. Within the framework of the 𝑁-body approach, potentials are constructed that complement the V-Nb-Mo-W potential system that we built earlier to the V-Cr-Nb-Mo-Ta-W system. The constructed potentials predict the characteristics of alloys in good agreement with experimental data, CALPHAD data and density functional theory data. Using these potentials by the MD+MC method, CrxMoNbTaVW alloys were modeled, where 𝑥 = 0, 0.5, 1, 2 and 3, in the temperature range from 500 ºC to 2300 ºC. The MD+MC calculations and CALPHAD data agreed in the temperature and concentration regions containing one phase of BCC. At a temperature of 1000ºC, MD + MC calculations show the presence of a single BCC phase, which contradicts CALPHAD data, but is consistent with experimental data. The simulation showed that the atomic structure of the CrMoNbTaVW model alloy is self-sufficient to realize the diffusion of components without artificial introduction of vacancies. The absolute values of the diffusion coefficients of the components and the values of the effective activation energy of diffusion in a solid solution of CrMoNbTaVW were calculated for the first time by the method of molecular dynamics. Analysis of the calculated diffusion characteristics indicates that a diffusion mechanism is implemented in the CrMoNbTaVW alloy, which includes coordinated movement of atoms of various grades. Conclusion. The development of methods for atomistic simulations of alloys based on refractory metals of the V-Cr-Nb-Mo-Ta-W system and the results of atomistic simulation of ordering and diffusion in CrxMoNbTaVW alloys have shown their importance for explaining and predicting heat resistance caused by diffusion processes in multicomponent alloys at high temperatures.