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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.… Click to show full abstract
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.
Journal Title: Physical Review B
Year Published: 2021
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