X-ray Absorption Fine Structure of bcc Crystals Studied Based on High-order Expanded Debye-Waller Factors

Nguyen Van Hung, Trinh Thi Hue, Ha Dang Khoa, Tong Sy Tien

Abstract


In this work, X-ray absorption fine structure (XAFS) of bcc crystals and it Fourier transformmagnitude have been studied based on the anharmonic correlated Debye model high-order expandedDebye-Waller factors. The many-body effects are taken into account in the present one-dimensionalmodel based on the anharmonic effective potential that includes interactions of absorber andbackscatterer atoms with their first shell near neighbors, where Morse potential is assumed to describethe single-pair atomic interaction. Analytical expressions of four first temperature-dependent cumulantsof bcc crystals have been derived using the many-body perturbation approach. The obtained cumulantsare applied to calculating XAFS spectra and their Fourier transform magnitudes. Numerical results forFe are found to be in good agreement with experiment.

Keywords


Debye-Waller factor, effective potential, correlated Debye model, XAFS, bcc crystals

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DOI: https://doi.org/10.15625/0868-3166/27/1/8912

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