Temperature dependence of theoretical and experimental Debye-Waller factors, thermal expansion and XAFS of metallic Zinc

Debye-Waller factors presented in terms of cumulant expansion up to the third order, thermal expansion coefficient, X-ray absorption fine structure (XAFS) spectra and their Fourier transform magnitudes of Zn (hcp crystal) have been calculated and measured. The results have been obtained based on the quantum statistically derived method using that the calculations and measurements are necessary only for the second cumulants from which all other XAFS parameters have been provided. The many-body effects included in the present one-dimensional model are taken into account based on the first shell near neighbor contributions to the vibration between absorber and backscaterer atoms. Morse potential is assumed to describe the single-pair atomic interaction included in the anharmonic interatomic effective potential. Numerical results for Zn are found to be in good agreement with the obtained experimental data which show evident temperature dependence of the thermodynamic properties, anharmonic effects and structural parameters of the material.