The N-body interatomic potentials for molecular dynamics simulations of diffusion in C15 Cr2Ta Laves phase

In this work, the interatomic potentials for modeling diffusion in the C15 Cr2Ta Laves phase were constructed within the N-body approach. The potential for Ta-Ta interactions reproduces the lattice parameter, cohesive energy, elastic constants, equation of state, thermal expansion, point defect energies, and phonon dispersion of body-centered cubic Ta in qualitative agreement with density functional theory (DFT) data and almost quantitative agreement with available experimental data in the temperature range of stability of C15 Cr2Ta Laves phase. The potential for Cr-Ta interactions reproduces the elastic constants, point defect properties, equilibrium volumes, and formation enthalpies of Cr-Ta structures in qualitative agreement with DFT data. Also, it reproduces the lattice stability and high-temperature formation enthalpy of C15 Cr2Ta Laves phase in very close agreement with the available experimental data. The calculations of diffusion coefficients with constructed potentials showed that diffusion in C15 Cr2Ta lattice is governed by Cr atoms which cannot move without creation of vacancies. The constructed potentials can be used in further investigations of diffusion processes in Cr-Ta phases at temperatures up to 2000 K, while the obtained results on diffusion coefficients in C15 Cr2Ta Laves phase would be useful in the rational design of Cr-Ta based alloys.