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Ab initio calculations of thermodynamic parameters of lithium, sodium and potassium peroxides. (English. Russian original) Zbl 1267.82046
Russ. Phys. J. 55, No. 6, 622-628 (2012); translation from Izv. Vyssh. Uchebn. Zaved., Fiz. 55, No. 6, 24-30 (2012).
Summary: Using a linear combination of atomic orbitals within the CRYSTAL09 software code, the oscillation frequencies of the atoms of lithium, sodium, and potassium peroxides are calculated. In a quasiharmonic approximation of the Debye model, the thermodynamic potentials, entropy, thermal capacity, and the coefficient of thermal expansion are calculated, and their dependence on pressure and temperature is investigated. Using sodium peroxide as an example, the critical point for the sublimation process is found.
82B30 Statistical thermodynamics
82D20 Statistical mechanics of solids
Full Text: DOI
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