화학공학소재연구정보센터
Solid State Ionics, Vol.180, No.6-8, 475-479, 2009
Lattice energy calculation for quantitatively-modeled Perovskite distortion
In case of reactions, it is a necessary condition that the free energy of formation, Delta(f)G, of the product is lower than the total free energies of formation of the reactants. The free energy of all reactions and/or all compounds have not been determined in the literature. In this paper, we report the formation, stability. and reactions for all compounds based on their free energies. However, it also seems possible to discuss them based on their lattice energies, because it can be calculated for many compounds if their composition, structure and their lattice parameters are known. Also, we can discuss the formation, stability. etc., for compounds excluding small effects due to temperature and entropy. As a result of the calculations, the lattice energy correlates with the perovskite distortion. (C) 2008 Elsevier B.V. All rights reserved.