Influence of the nearest neighbors

Analytical expressions for the anharmonic effective potential, local force constant, Displacement-displacement Correlation Function (DCF) CR and Debye-Waller factor described by the Mean Square Relative Displacement (MSRD) σ2 and by the Mean Square Displacement (MSD) u2of bcc crystals in the X-ray Absorption Fine Structure (XAFS) have been derived. The effective interatomic potential of the system has been considered by taking into account the influences of nearest atomic neighbors, and it contains the Morse potential characterizing the interaction of each pair of atoms.

8p 12120609 01-06-2020 14 2   Download

High-order anharmonic effective potentials and four EXAFS cumulants have been studied taking into account the influence of the nearest neighbors of absorbing and backscattering atoms by Analytical expressions of th quantum potential expanded in the fourth order which influences from the 4thcumulants. Numerical results for Ni are found to be in good a experiment and the classical theory.

6p advanger2 06-05-2018 35 0   Download