Anharmonic Contributions to High-Temperture EXAFS Speatra : Theory and Comparison with Experiment

概要

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In this work the anharmonic contributions to the high-temperature EXAFS spectra have beenevaluated by considering tlae anlaarmoraic contributions to the ther'mal vibrations of atoms artdusing tl?e single-shell model. Tlae anltarmonicity calculated by our new formula is proportionalto the temperature and inversely proportional to the distance betxveen the absorbing atom andits neigl'nbour located irt a spherical shell which can be considered as the outer shell in the caseof particles. The measured EXAFS spectra of Cu at several tempccratures have been presentedproviding its strucuctural informatiotas, among them the atom position of the first shell is differentfrom the one calculated by the harmonic model by 0.05 A at 700 K and 0.01 A at 295 K. Thesemeasured results agree very well with the ones calculated by present artharimonic theory. Tlniscreates a good possibility for extractiovt of playsical parameters from experiment by usitag otarprocedure.
社団法人日本物理学会の論文
1996-11-15