https://doi.org/10.1140/epjp/s13360-022-03179-4
Regular Article
Extending quantum anharmonic correlated Einstein model in studies of anharmonic EXAFS Debye–Waller factor of BCC structure metals
Department of Basic Sciences, University of Fire Prevention and Fighting, 243 Khuat Duy Tien, Thanh Xuan, 120602, Hanoi, Vietnam
Received:
18
May
2022
Accepted:
10
August
2022
Published online:
6
September
2022
In this paper, the temperature-dependent extended X-ray absorption fine structure (EXAFS) Debye–Waller (DW) factor of body-centered cubic (BCC) structure metals has been analyzed using an efficient theoretical model based on the quantum anharmonic correlated Einstein model (QACE). The temperature dependence of the phase shift and amplitude reduction in the EXAFS oscillation is presented in terms of the EXAFS DW factor using the cumulant expansion approach. The anharmonic EXAFS cumulants are calculated based on expanding the QACE model using the anharmonic effective potential that depends on the characteristics of BCC structure metals. The numerical results of iron, molybdenum, and wolfram metals are good satisfaction with the experiments and other methods. The obtained results indicate that this theoretical model is useful for calculating and analyzing the anharmonic EXAFS data of BCC structure metals.
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