The Temperature-Dependent XAFS Debye-Waller Factor of Molybdenum Metal Calculated using Anharmonic Correlated Einstein Model
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Temperature-dependent X-ray absorption fine structure (XAFS) Debye-Waller (DW) factor of molybdenum (Mo) metal has been studied under the influence of thermal disorders. This factor is calculated in simple and explicit forms using the classical anharmonic correlated Einstein (CACE) model, which is developed from the correlated Einstein model based on the anharmonic effective potential and the classical statistical theory. The numerical results of Mo in the temperature range from 0 to 800 K are in good agreement with those obtained by the other theoretical models and experiments at several temperatures. The analytical results show that the CACE model is suitable for analyzing the experimental XAFS DW factor of Mo from above the correlated Einstein temperature to before the melting temperature.
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