Open AccessPressure effects on the EXAFS Debye–Waller factor of iron
Author(s) -
Hieu Ho Khac,
Duc Nguyen Ba,
Hung Nguyen Van,
Hanh Pham Thi Minh,
Hai Tran Thi
Publication year - 2020
Publication title -
journal of synchrotron radiation
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.172
H-Index - 99
ISSN - 1600-5775
DOI - 10.1107/s1600577520009741
Subject(s) - extended x ray absorption fine structure , debye model , debye–waller factor , debye , anharmonicity , mean squared displacement , chemistry , debye function , materials science , thermodynamics , absorption spectroscopy , condensed matter physics , debye length , ion , physics , optics , molecular dynamics , computational chemistry , diffraction , organic chemistry
The pressure effects on atomic mean‐square relative displacement characterizing the extended X‐ray absorption fine structure (EXAFS) Debye–Waller factor of iron metal have been investigated based on the Debye model. The analytical expressions of the Debye frequency and EXAFS Debye–Waller factor have been derived as functions of crystal volume compressibility. Based on the well established equation‐of‐state including the contributions of the anharmonic and electronic thermal pressures, numerical calculations have been performed for iron up to a pressure of 220 GPa and compared with experimental data when possible. These results show that the Debye frequency increases rapidly with compression, and beyond 150 GPa it behaves as a linear function of pressure. Meanwhile the mean‐square relative displacement curve drops robustly with pressure, especially at pressures smaller than 100 GPa. This phenomenon causes the enhancement of EXAFS signals at high pressure. Reversely, the increasing of temperature will reduce the amplitude of EXAFS spectra.