Interpolation method for crystals with many-body interactions

LA Mistryukova and NP Kryuchkov and VN Mantsevich and AV Sapelkin and SO Yurchenko, PHYSICAL REVIEW B, 104, 054108 (2021).

DOI: 10.1103/PhysRevB.104.054108

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.

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