Temperature-dependent XAFS parameters of crystalline platinum within a classical anharmonic correlated Einstein approach
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https://doi.org/10.54939/1859-1043.j.mst.112.2026.157-166Keywords:
XAFS cumulant; Classical statistical approach; Temperature dependence; Crystalline platinumAbstract
Temperature-dependent thermodynamic XAFS parameters of crystalline platinum (Pt) are investigated using a classical anharmonic correlated-Einstein approach that accounts for thermal disorder. The method is based on an anharmonic effective potential and classical statistical theory, from which effective force constants, Einstein temperature, and Einstein frequency are consistently obtained. Anharmonic lattice vibrations are treated using a fourth-order cumulant expansion, yielding analytical expressions for the first four XAFS cumulants over the temperature range 0–800 K. The results show good agreement with experimental data and quantum anharmonic-correlated Einstein calculations in the intermediate- and high-temperature regimes. Higher-order cumulants play a dominant role in describing anharmonicity and non-Gaussian features of the atomic distribution, remaining valid over a wider temperature range, including part of the region below the Einstein temperature. The present approach therefore provides a consistent and efficient description of temperature-dependent thermodynamic XAFS parameters of Pt.
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