32 research outputs found
Peculiarities of anharmonic lattice dynamics and thermodynamics of alkaline-earth metals
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.Comment: 16 pages, 19 Postscript figures, Revte