Thermodynamic parameters and
phase transformations of zinc selenide crystals:
quantum-chemical calculations
Chem.
Met. Alloys 5
(2012) 123-128
https://doi.org/10.30970/cma5.0215
Dmytro FREIK, Taras PARASHCHUK, Nataliya FREIK, Anatoliy GREBENYUK
Molecular models for polymorphic modifications
of zinc selenide have been designed. Based on the
results of quantum-chemical calculations of the structure and properties of
clusters, the enthalpy of formation and Gibbs energy of the sphalerite-
and wurtzite-type modifications have been computed,
and the temperature for the phase transformation “sphalerite-wurtzite”
estimated.
Температурна залежність енергії Гіббса для сфалеритної ∆G1(T) і вюрцитної ∆G2(T) фаз ZnSe.
Keywords
Zinc
selenide / Sphalerite / Wurtzite
/ Cluster models / Quantum chemistry