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XAFS thermodynamic properties and anharmonic effects of Debye Waller factor based on anharmonic correlation Debye model

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Document pages: 9 pages

Abstract: Based on the Debye Waller factor of anharmonic correlation Debye model with cumulant expansion, the thermodynamic properties and anharmonic effects of X-ray absorption fine structure (XAFS) are studied. The analytical expressions of the three first XAFS cumulants contain more phonon phonon interaction information obtained from the first Brillouin zone integral. Based on the contribution of the first shell nearest neighbor effect to the vibration between absorbing atoms and backscattering atoms, the multi-body effect is considered in this one-dimensional model. It is assumed that Morse potential describes the single pair atomic interaction contained in the derived effective potential between anharmonic atoms. This theory is applicable to any crystal structure, including complex crystal structuretems. Numerical results for Cu and Ni are found to be in good agreement with experiment and with those of the other theories.

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