THERMODYNAMIC PROPERTIES OF CALCIUM STANNATE PHASES FROM  COMPUTER ATOMISTIC SIMULATIONS

Авторы: Bogdan T.V., Tararushkin Е.V., Ivakin Yu D., Mashchenko N.V., Bogdan V.I.
Сборник: XXIV International Conference on Chemical Thermodynamics in Russia. BOOK OF ABSTRACTS
Тезисы
Год издания: 2024
Место издания: АО «Ивановский издательский дом» Иваново
Первая страница: 175
Последняя страница: 175
Аннотация: Here we use the density functional theory (DFT) to study the thermodynamic properties of atomistic models of calcium stannate: CaSnO3, CaSn(OH)6, CaSn2O4(OH)2. The GTH pseudopotentials [1] were used for all atoms (Ca, Sn, O, and H) of models. The generalized gradient approximation parameterized by Perdew et al. [2] was used for the exchange-correlation terms. The thermodynamic properties (constant volume heat capacity, Cv, Helmholtz free energy, F, entropy, S) were obtained via phonon energy calculated using the harmonic approximation approach. The thermodynamic properties of the calcium stannate compound were calculated in wide range of temperatures (0-1500 K) and showed good agreement with available experimental data.
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