Lattice Anharmonicity and Grüneisen Parameter Estimation Using X-Ray Diffraction
Abstract
Powder X-ray diffraction measurements were carried out on various samples to characterize their thermal expansion over a wide temperature range (93–1373 K). Using an effective interatomic potential model, we present a method to empirically estimate the Grüneisen parameter, as well as cubic and quartic anharmonic contributions to the lattice potential. This method is further tested on materials for which thermal expansion data are readily available. For most of the materials surveyed, the Grüneisen parameter values match those reported in the literature, obtained using traditional techniques. Thus, this work presents a novel and convenient Grüneisen parameter estimation method that uses measurements of only one physical property, thermal expansion.
Fields of Study & Subjects
Thermal Expansion and Ionic Conductivity
High-pressure geophysics and materials
X-ray Diffraction in Crystallography
Publication details
- Journal / source
- Crystals
- Publisher
- MDPI AG
- Volume
- 16
- Issue
- 2
- Pages
- 118–118
- Publication date
- 6 February 2026
- Language
- EN