First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

First-principles thermodynamic modeling of atomic ordering in yttria-stabilized zirconia

Yttria-stabilized zirconia YSZ is modeled using a cluster expansion statistical thermodynamics method built upon a density-functional theory database. The reliability of cluster expansions in predicting atomic ordering is explored by comparing with the extensive experimental database. The cluster expansion of YSZ is utilized in lattice Monte Carlo simulations to compute the ordering of dopant a...

Computational Modelling Study of Yttria-stabilized Zirconia

Molecular dynamics simulations of yttria-stabilized zirconia

Oxygen diffusion in the oxygen ionic conductor yttria-stabilized zirconia is investigated by means of the molecular dynamics simulation technique. Oxygen ions migrate by means of a discrete hopping process, mainly between neighbouring tetrahedral sites. Diffusion appears to occur in a short time and a long time regime. Only when the oxygen ions have moved over distances much larger than the cha...

WEAR REESISTANCE OF NANOSTRUCTURED AND CONVENTIONAL YTTRIA-STABILIZED ZIRCONIA COATINGS

Partially stabilized zirconia (PSZ) has been proven to be an excellent candidate as a thermal barrier coating (TBe) for hot sections in, for instance, heat or internal combustion engines and gas turbine parts. The main functions of these coatings are reducing heat losses, reducing fuel consumption, increasing efficiency, and extending durability and life. One of the main problems involved is we...

Transparent nanocrystalline yttria-stabilized-zirconia calvarium prosthesis.

UNLABELLED Laser-based diagnostics and therapeutics show promise for many neurological disorders. However, the poor transparency of cranial bone (calvaria) limits the spatial resolution and interaction depth that can be achieved, thus constraining opportunity in this regard. Herein, we report preliminary results from efforts seeking to address this limitation through use of novel transparent cr...