First-principle calculations of rare earth pyrozirconate structure

The structures of novel thermal barrier coating (TBC) materials, i.e. rare earth pyrozirconate, were analyzed based on first-principles through computer simulation. Pyrochlore structures with different rare earth elements, as well as Mulliken populations, were compared to find out the effect of rare earth elements on zirconia lattice distortion and interatomic action force, which have great influence on the intrinsic thermal conductivity. The calculated results are in good agreement with experimental results of XRD and IR, so the calculated structures are proved to be correct. The present modeling method and results can help to predict some essential thermal property, and contribute to the theory of selection, as well as design of TBC.