Abstract
In this work, we have determined the mean square relative displacement, elastic constant, anharmonic effective potential, correlated function, local force constant, and other thermodynamic parameters of diamond-type structured crystals under high-pressure up to 14 GPa. The parameters are calculated through theoretical interatomic Morse potential parameters, by using the sublimation energy, the compressibility, and the lattice constant in the expanded X-ray absorption fine structure spectrum. Numerical results agree well with the experimental values and other theories.
Highlights
High-pressure research is a very active research field
The use of interatomic Morse potentials in Expanded X-ray Absorption Fine Structure (EXAFS) theory to study thermodynamic parameters under highpressure currently attracts the attention of materials scientists
This thermal oscillation of atoms contributes to the EXAFS spectra, especially the anharmonic EXAFS [6, 7], which is affected by these spectra's physical information
Summary
High-pressure research is a very active research field. Recent progress has been recently made in characterizing elastic, mechanical, and other physical properties of material [1,2,3]. The use of interatomic Morse potentials in Expanded X-ray Absorption Fine Structure (EXAFS) theory to study thermodynamic parameters under highpressure currently attracts the attention of materials scientists. In the EXAFS theory, photoelectrons are emitted by the absorber scattered by surrounded vibrating atoms. This thermal oscillation of atoms contributes to the EXAFS spectra, especially the anharmonic EXAFS [6, 7], which is affected by these spectra's physical information. In the EXAFS spectrum analysis, the parameters of interatomic Morse potential are usually extracted from the experiment. The results have been used actively for calculating EXAFS thermodynamic parameters [9] and are reasonable with those extracted
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