Related papers: Superionic UO2: A Model Anharmonic Crystalline Mat…
Lattice dynamics and molecular dynamics studies of the oxides UO2 and Li2O in their normal as well as superionic phase are reported. Lattice dynamics calculations have been carried out using a shell model in the quasiharmonic approximation.…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
The electrical properties of thin TiO2 films have recently been extensively exploited towards enabling a variety for metal-oxide electron devices: unipolar/bipolar semiconductor devices and/or memristors. In such efforts, investigations on…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
Electrical conductivity (EC) is one of the important physical properties of minerals and rocks that can be used to characterize the composition and structure of the deep interior of the Earth.Theoretical studies have predicted that the…
Superionic conductors offer unique advantages for novel technological devices in various fields, such as energy storage and neuromorphic computing. Above 414 K, Cu2Se turns into a well-known superionic conductor via a phase transition, and…
Ferroelectrics and ionic conductors are important functional materials, each supporting a plethora of applications in information and energy technology. The underlying physics governing their functional properties is ionic motion, and yet…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Our series of articles is devoted to high-precision molecular dynamics simulation of mixed actinide-oxide (MOX) fuel in the approximation of rigid ions and pair interactions (RIPI) using high-performance graphics processors (GPU). In this…
Ion conduction in noncrystals (glasses, polymers, etc) has a number of properties in common. In fact, from a purely phenomenological point of view, these properties are even more widely observed: ion conduction behaves much like electronic…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
In the pursuit of advanced energy storage solutions, the crystal structure of ionic conductors plays a pivotal role in facilitating ion transport. The conventional structural design principle that compounds with the body-centered cubic…
Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…
${\beta}$- Eucryptite (LiAlSiO4) is a potential electrolyte for Li- ion battery due to its high Li- ion conductivity and very small volume thermal expansion coefficient. We have performed ab-initio molecular dynamics simulations of $\beta$-…