Rare earth elements (RE) are incorporated into a large variety of complex oxide phases to
provide tailored mechanical, electrical, optical, and magnetic properties. Thermodynamics …

Nanomaterials have intrigued the scientific community for many years due to their unique
and unexpected properties. Though the number of technological applications has …

Polarizable shell-model potentials are widely used for atomic-scale modeling of charged
defects in solids using the Mott–Littleton approach and hybrid Quantum …

The influence of water on the redox properties of ceria is pivotal to its widespread
exploitation spanning a variety of applications. Ab initio simulation techniques based on DFT …

Cerium oxide nanoparticles (nanoceria) possess enormous biological activity, wherein
many aspects related to the biological properties of nanoceria still remain unclear. In the …

Exsolution as a method for catalyst preparation is generally only studied in perovskites or
similar systems, which puts a constraint on the catalyst support composition, owing to size …

Ceria-based materials have many interesting applications including catalysis, fuel cells, and
biology. The size-and shape-dependent changes in the catalytic properties of nanoceria are …

We present a phase field model for investigating grain growth in polycrystalline ceramics
containing porosity. Grain growth in such materials is complicated by the interaction …

Understanding the complex chemistry of functional nanomaterials is of fundamental
importance. Controlled synthesis and characterization at the atomic level is essential to gain …

Nanocrystalline pyrochlore materials have been investigated for their enhanced radiation
tolerance as ceramic nuclear waste hosts. In this work, we study the thermodynamic driving …