Lattice dynamics and elasticity of SrCO3. / Nguyen-Thanh, Tra; Bosak, Alexei; Bauer, Johannes; Luchitskaia, Rita; Refson, Keith; Milman, V.; Winkler, B.

In: Journal of Applied Crystallography, Vol. 49, No. 6, 01.12.2016, p. 1982-1990.

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  • Tra Nguyen-Thanh
  • Alexei Bosak
  • Johannes Bauer
  • Rita Luchitskaia
  • Keith Refson
  • V. Milman
  • B. Winkler

Abstract

The lattice dynamics and elasticity of synthetic SrCO3 have been investigated by a combination of ab initio lattice dynamics calculations, microcalorimetry, Raman spectroscopy, X-ray thermal diffuse scattering and high-resolution inelastic X-ray scattering. The results of density functional based calculations were in all cases in good agreement with experiment. For the spectroscopic investigations, peak positions and intensities are well reproduced by the density functional theory model. Experimentally determined intensity distributions in thermal diffuse scattering maps differ from the theoretical distribution only in the (HK0) plane, a fact that is attributed to stacking disorder. As the model is accurate and reliable, the complete elastic stiffness tensor is predicted and, on the basis of these results, the anisotropy of the sound velocities is discussed, also in relation to the anisotropy in other carbonate systems.
Original languageEnglish
Pages (from-to)1982-1990
Number of pages9
JournalJournal of Applied Crystallography
Volume49
Issue number6
DOIs
Publication statusPublished - 1 Dec 2016
This open access research output is licenced under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License.

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