Nanoparticles are discrete nanometer (10-9 m)-scale assemblies of atoms. Thus, they have
dimensions between those characteristic of ions (10-10 m) and those of macroscopic …

This article reviews the present state of research on metal–zirconia interfaces. Interfaces
play a crucial role in establishing the macroscopic properties and performance of zirconia …

We have performed a first-principles study of the structural and vibrational properties of the
three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO 2, with …

Ab initio calculations have been performed on the structural and electronic properties of
pure zirconia and yttria-stabilized cubic zirconia (YSZ). We use the local-density …

The potentially hard oxides ZrO 2 and HfO 2 are investigated using ab initio electronic
structure calculations and structural properties of the lowest phases compared. In general …

The structure of nanocrystallized zirconia has been investigated in the 1–40-GPa pressure
range at ambient temperature. A continuous transformation towards the ideal fluorite cubic …

The phase relations and pressure volume dependences of ZrO 2 under high pressure and
high temperature have been investigated by means of in situ observation using multianvil …

Defect ordering in aliovalently doped cubic-stabilized zirconia is studied using gradient
corrected density-functional calculations. Intra-and intersublattice ordering interactions are …

The structural and electronic properties of four different polytypes of zirconia (ZrO 2) are
studied using ab initio total-energy calculations. The calculations are performed in the …

The atomic and electronic structures of zirconia are calculated within density functional
theory, and their evolution is analyzed as the crystal-field symmetry changes from …