Modelling the effect of particle shape on the phase stability of ZrO₂nanoparticles

Abstract

At the nanoscale, zirconium dioxide may form in a number of different polymorphs, depending in part upon the size of the particles. Although considerable attention has been given to finding methods for controlling the phase of zirconium dioxide nanocrystals, the role of nanomorphology in affecting the size-dependent phase transition has been largely ignored. To address this issue, we have used a shape-dependent thermodynamic model to investigate the relationship between nanomorphology and phase stability. Our results provide the free energy of formation for tetragonal and monoclinic nanocrystals with a variety of shapes, and show that the transition size is strongly dependent on the prevalence of particular surface facets. From these results we suggest that variations in the thermochemical results reported in the literature may also be partially attributed to variations in nanocrystal shapes.

Crystallization and Growth of Colloidal Nanocrystals

“…3.3) is only applicable to spherical particles, the approach was tested successfully in simulations for Si, Ge, nanodiamonds, and TiO 2 polymorphs. The authors predicted faceted shapes (e.g., cubes or tetrakaidecahedrons) as preferred shapes in very small sizes for most cases, which is contradictory to common sense (i.e., spheres) [9,83,85].…”

Structure, Chemistry, and Properties of Mineral Nanoparticles

“…The most stable forms calculated for zirconia nanoparticles have habit changes at 8 and 12.7 nm diameters (Barnard et al 2006). …”

Dopant Segregation Analysis on Sb:SnO2 Nanocrystals

“…Therefore, crystal modeling has become a fundamental tool because of its use in the prediction of crystal shapes, growth processes, and the resulting properties of an unlimited number of systems. [2][3][4][5] A major issue in crystal modeling is to describe how synthesis parameters and the chemical environment influence the nanocrystal morphology and surface-energy distribution. Some studies have reported that the surface-energy distribution is dependent on the local composition in doped systems.…”