Interpolation Method For Crystals With Many-Body Interactions

We propose an interpolation scheme to describe pair correlations in crystals with many-body interactions that requires only information on relative displacements for the nearest neighbours and in the long range. Using crystalline Ni as a test case, the scheme is shown to deliver the functional form for the radial distribution function at least as well as molecular dynamics simulations. The results provide a fast route for verification of interatomic potentials and study of many-body interactions using a combination of x-ray scattering and x-ray absorption spectroscopy.