Peculiarities of anharmonic lattice dynamics and thermodynamics of alkaline-earth metals

Details Peculiarities of anharmonic lattice dynamics and thermodynamics of alkaline-earth metals Peculiarities of anharmonic lattice dynamics and thermodynamics of alkaline-earth metals

2000-04-20

arxiv.org/abs/cond-mat/0004353v1

Physics

Condensed Matter

Materials Science

16 pages, 19 Postscript figures, Revtex

Scientific paper

10.1080/13642810110059810

The calculations are performed for a broad range of the properties of Ca and Sr in the fcc and bcc phases. A detailed information on the magnitude and character of temperature dependence of anharmonic effects in the lattice dynamics over the entire Brillouin zone (frequency shifts and phonon damping, Gruneisen parameters) is given. A detailed comparison of the computational results for the heat capacity and thermal expansion with the experimental data is carried out; the theoretical results are in good agreement with the experiment.

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