Translated Title
Analyses on phase separation of RuO2-CeO2composite oxide
Translated Abstract
Using first principle calculation method, the system total-energy and lattice parameters of rutile and fluorite Ru1-xCexO2were studied, and then their mixture enthalpy and mixture Gibbs free energy were analyzed by a combination of first principle calculation and thermodynamic theory.The phase stability and the nature of the phase separation were also discussed, for the system of rutile and fluorite Ru1-xCexO2, respectively.The main conclusions are: 1) the calculated lattice constants of rutile RuO2 and fluorite CeO2 is reliable,compared with the JCPDS cards;2) the unit cell volume (Vo) increases with x, the fraction of CeO2, for rutile phase and fluorite phase,and slightly deviates from V0calculated by Vegard-rule;and 3) under the normal conditions, Ru1-xCexO2 solid solution is unstable, and the phase separation in this binary oxide is attributed to spinodal decomposition, from which the phase-separation reported in the references and in our experiment can be interpreted.
Translated Keyword
first principle calculation
interaction parameter
Ru1-xCexO2
spinodal decomposition curve
