Thermodynamic functions of harmonic Coulomb crystals.
Phonon frequency moments and thermodynamic functions (electrostatic and vibrational parts of the free energy, internal energy, and heat capacity) are calculated for bcc and fcc Coulomb crystals in the harmonic approximation with a fractional accuracy < or equivalent to 10(-5). Temperature dependence of thermodynamic functions is fitted by analytical formulas with an accuracy of a few parts in 10(5). The static-lattice (Madelung) part of the free energy is calculated with an accuracy of approximately 10(-12). The Madelung constant and frequency moments of hcp crystals are also computed.
Baiko
D A
DA
Ioffe Physico-Technical Institute, 194021 St. Petersburg, Russia.
Potekhin
A Y
AY
Yakovlev
D G
DG