Related papers: Cation interstitial diffusion in lead telluride an…
A microscopic theory for cation diffusion in polymer electrolytes is presented. Based on a thorough analysis of molecular dynamics simulations on PEO with LiBF$_4$ the mechanisms of cation dynamics are characterised. Cation jumps between…
First-principles molecular dynamics (FPMD) simulations were applied for the paraelectric-ferroelectric phase transition in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature…
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \ce{CsPb(I_{x}Br_{1-x})_{3}} and…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
In this paper a lattice model for diffusional transport of particles in the interphase cell nucleus is proposed. Dense networks of chromatin fibers are created by three different methods: randomly distributed, non-interconnected obstacles,…
We report results from the molecular dynamics simulations of a binary colloidal mixture subjected to an external potential barrier along one of the spatial directions at low volume fraction, {\phi} = 0.2. The variations in the asymmetry of…
We study the diffusion process through an ideal polymer network, using numerical methods. Polymers are modeled by random walks on the bonds of a two-dimensional square lattice. Molecules occupy the lattice cells and may jump to the…
Molecular motor proteins serve as an essential component of intracellular transport by generating forces to haul cargoes along cytoskeletal filaments. Two species of motors that are directed oppositely (e.g. kinesin, dynein) can be attached…
We present a combined single-crystal x-ray diffuse scattering and ab-initio molecular dynamics study of lead telluride, PbTe. Well-known for its thermoelectric and narrow-gap semiconducting properties, PbTe recently achieved further…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
We study momentum and energy propagation in 1D tapered chains of spherical granules which interact according to a Hertz potential. In this work we apply the binary collision approximation, which is based on the assumption that transfer of…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
Diffusion mechanism of beryllium in gallium nitride was investigated by analyzing temperature-dependent diffusion profiles from an infinite source. Beryllium atoms were implanted into a high structural quality gallium nitride layer…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
Particle transport, acceleration and energisation are phenomena of major importance for both space and laboratory plasmas. Despite years of study, an accurate theoretical description of these effects is still lacking. Validating models with…