Related papers: First-principles study of hydrogen diffusion in po…
The transport of an infinitely thin, hard rod in a random, dense array of point obstacles is investigated by molecular dynamics simulations. Our model mimics the sterically hindered dynamics in dense needle liquids. The center-of-mass…
We analyze the diffusive transport of Brownian particles in narrow channels with periodically varying cross-section. The geometrical confinements lead to entropic barriers, the particle has to overcome in order to proceed in transport…
Predicting diffusion in chemically complex alloys remains challenging due to the strong dependence of migration barriers on local atomic environments. Here, we develop a first-principles-informed framework that directly learns…
Using scaling arguments and extensive numerical simulations, we study dynamics of a tracer particle in a corrugated channel represented by a periodic sequence of broad chambers and narrow funnel-like bottlenecks enclosed by a hard-wall…
The solubility and diffusivity of hydrogen in disordered Pd1-xCux alloys are investigated using a combination of first-principles calculations, a composition-dependent local cluster expansion (CDLCE) technique, and kinetic Monte Carlo…
When a fluid carrying a passive solute flows quickly through porous media, three key macroscale transport mechanisms occur. These mechanisms are diffusion, advection and dispersion, all of which depend on the microstructure of the porous…
The physics of diffusion phenomena in nano and micro channels has attracted a lot of attention in recent years, due to its close connection with many technological, medical and industrial applications. In the present paper we employ a…
Hydrogen embrittlement of metals is widely observed, but its atomistic origins remain little understood and much debated. Combining a unique identification of interstitial sites through polyhedral tessellation and first-principles…
Behavior of the mixture of particles and dimers moving with different jump rates at reconstructed surfaces is described. Collective diffusion coefficient is calculated by the variational approach. Anisotropy of the collective particle…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
Vacancy-mediated diffusion in multi-principal element alloys (MPEAs) remains poorly understood. Existing computational methods face challenges in connecting electronic structure to macroscopic transport coefficients due to the large number…
Hydrogen diffusion and trapping in ferritic steels containing (Ti,Cr)C particles was investigated using electrochemical permeation (EP) and thermal desorption spectroscopy (TDS). The trapping parameters for the test materials were evaluated…
From the spread of pollutants in the atmosphere to the transmission of nutrients across cell membranes, anomalous diffusion processes are ubiquitous in natural systems. The ability to understand and control the mechanisms guiding such…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
Interfaces between dissimilar materials control the transport of energy in a range of technologies including solar cells (electron transport), batteries (ion transport), and thermoelectrics (heat transport). Advances in computer power and…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
We calculate the influence of diffusive and ballistic transport on ultrafast magnetization in thick metallic films. When only diffusive transport is present, gradients of magnetization in the material remain up to picosecond timescales. In…
Accurate modeling of diffusive transport of nanoparticles across nanopores is a particularly challenging problem. The reason is that for such narrow pores the large surface-to-volume ratio amplifies the relevance of the nanoscopic details…
Diffusion of interstitial alloying elements like H, O, C, and N in metals and their continuous relocation and interactions with their microstructures have crucial influences on metals properties. However, besides limitations in experimental…