Effect of oxygen partial pressure on the stability of Ce0.8Zr0.2O2-8 solid solution using genetic algorithm and lattice statics

Atomic distribution is a key parameter that determines the stability of solid solution materials. We studied the effect of oxygen partial pressure on atomic distribution in cubic Ce0.8Zr0.2O2-8 solid solutions. The oxygen partial pressure was varied by changing the number of the oxygen vacancies, and the cubic solid solutions were constructed from the 2 x 2 x 2 fluorite CeO2 supercell. We employed genetic algorithm and lattice statics to effectively find the energetically-favorable structures among a huge number of configurations.