Related papers: Enhancing Ionic Conductivity of Bulk Single Crysta…
Multilayered heterostructures of Ce0.85Sm0.15O2-delta and Y0.16Zr0.92O2-delta of a high crystallographic quality were fabricated on (001) - oriented MgO single crystal substrates. Keeping the total thickness of the heterostructures…
The tetragonal to monoclinic phase transformation of zirconia has been the subject of extensive studies over the last 20 years [1-4]. The main features of the transformation have been identified and its martensitic nature is now widely…
We describe, within an ab-initio approach, the stabilization of the tetragonal phase vs. the monoclinic one in Yttrium-doped Zirconia. The process is believed to be influenced from different mechanisms. Indeed we show that there is a…
For most applications, zirconia (ZrO2) is doped with yttria. Doping leads to the stabilization of the tetragonal or cubic phase, and increased oxygen ion conductivity. Most previous surface studies of yttria-doped zirconia were plagued by…
Polarizable interaction potentials, parametrized using ab initio electronic structure calculations, have been used in molecular dynamics simulations to study the conduction mechanism in Y2 O3 - and Sc2 O3 -doped zirconias. The influence of…
Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower-its activation energy (~5 eV) is 10 times that of anion…
We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is…
First-principles calculation and anharmonic dynamical theory were used in sequence to explain a large excess heat capacity observed in yttria-stabilized zirconia in comparison with the additive rule value. It is found that the excessive…
Dense and mesoporous 4% mol Yttria-stabilized zirconia thin films were deposited on amorphous silica substrates. The effects of the temperature on the mesostructure were analyzed, by applying different thermal treatments to the samples…
Yttria-stabilized zirconia (YSZ), a ZrO2-Y2O3 solid solution that contains a large population of oxygen vacancies, is widely used in energy and industrial applications. Past computational studies correctly predicted the anion diffusivity…
The microscopic mechanism leading to stabilization of cubic and tetragonal forms of zirconia (ZrO$_2$) is analyzed by means of a self-consistent tight-binding model. Using this model, energies and structures of zirconia containing different…
Knowing the correlation between grain boundary mobility and oxygen potential in yttria stabilized zirconia (YSZ), we have utilized the grain size as a microstructural marker to map local oxygen potential. Abrupt oxygen potential transition…
Molecular dynamics (MD) is employed to investigate the plastic deformation mechanisms of single crystalline yttria-stabilized tetragonal zirconia (YSTZ) nanopillars under uniaxial compression. Simulation results show that the nanoscale…
It is crucial to have a good phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the spirit of the Brandt-Kitagawa effective charge theory, we develop a model for…
The current work studies the effect of sintering conditions on the densification behavior, microstructure, and electrochemical performance of 6 mol% Sc2O3, 1 mol% CeO2 co-doped ZrO2 (6Sc1CeZr) for solid-state electrolyte applications. The…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
Efficient and safe energy storage technologies are essential for realizing a sustainable and electrified society. Among the key challenges, the design of superionic conductors for all-solid-state batteries often faces a fundamental…
Dynamic conductivity of the one-dimensional ion conductor is investigated at different values of the interaction constant between particles and the modulating field. The consideration is based on the hard-core boson lattice model.…
We present a highly efficient molecular dynamics scheme for calculating the concentration depth profile of dopants in ion irradiated materials. The scheme incorporates several methods for reducing the computational overhead, plus a rare…
We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the…