Related papers: First-principles study of hydrogen diffusion in po…
This paper presents a homogenisation-based constitutive model to describe the effective tran- sient diffusion behaviour in heterogeneous media in which there is a large contrast between the phase diffusivities. In this case mobile species…
Hydrogen plays critical roles in materials science, particularly for advancing technologies in hydrogen storage and phase manipulation, while also posing challenges like hydrogen embrittlement. Understanding its behavior, vital for…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Hierarchical material nanostructuring is considered to be a very promising direction for high performance thermoelectric materials. In this work we investigate thermal transport in hierarchically nanostructured silicon. We consider the…
A major challenge in flow through porous media is to better understand the link between microstructure and macroscale flow and transport. For idealised microstructures, the mathematical framework of homogenisation theory can be used for…
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…
Confinement can substantially alter the physicochemical properties of materials by breaking translational isotropy and rendering all physical properties position-dependent. Molecular dynamics (MD) simulations have proven instrumental in…
The diffusion type is determined not only by microscopic dynamics but also by the environment properties. For example, the environment's fractal structure is responsible for the emergence of subdiffusive scaling of the mean square…
We report the first experimental realization of a rod diffusing in a two dimensional obstacle field following the single rod dynamics. We use a silver nanowire as our rod and two types of obstacles: repelling light beams and polymer…
The diffusion equation is the primary tool to study the movement dynamics of a free Brownian particle, but when spatial heterogeneities in the form of permeable interfaces are present, no fundamental equation has been derived. Here we…
Nanogranular metal composites, consisting of immiscible metallic and insulating phases deposited on a substrate, are characterized by two distinct electronic transport regimes depending on the relative amount of the metallic phase. At…
Ever since modeling has become a mature part of proton exchange membrane fuel cell (PEMFC) research and development, it has been plagued by significant uncertainty lying in the detailed knowledge of material properties required.…
Via computation of a continuum dynamical model of the diffusion and electromigration, this paper demonstrates the feasibility of guiding the formation of the stripe composition patterns in the thin surface layers of the crystal alloy films.…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
The paper addresses the underlying source of two forms of induced anisotropy in granular materials: contact orientation anisotropy and contact force anisotropy. A rational, mathematical structure is reviewed for the manner in which fabric…
Hopping transport, characterized by carrier tunneling between localized states, is a key mechanism in disordered materials such as organic semiconductors, perovskites, nitride alloys, and 2D material-based inks. Two main regimes are…
Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration…
We describe an analysis of neutron transport in the interior of model pebble bed reactor (PBR) cores, considering both crystal and random pebble arrangements. Monte Carlo codes were developed for (i) generating random realizations of the…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…