Related papers: Solute diffusion calculation in Fe-Si and Fe-Cr-Si…
The recent emergence of lead-halide perovskites as active layer materials for thin film semiconductor devices including solar cells, light emitting diodes, and memristors has motivated the development of several new drift-diffusion models…
The analysis of the low-frequency conductivity spectra of the clay-water mixtures is presented. The conductivity spectra for samples at different water content values are shown to collapse to a single master curve when appropriately…
By means of analytical calculations and numerical simulations we study the diffusion properties in quasi-two-dimensional structures with two exciton subsystems with an exchange between them. The experimental realisation is possible in…
We consider the problem of statistical inference for the effective dynamics of multiscale diffusion processes with (at least) two widely separated characteristic time scales. More precisely, we seek to determine parameters in the effective…
Detailed quantum chemistry calculations within the multireference configuration interaction approximation with the Davidson correction (MRCI+Q) are presented using an aug-cc-pV6Z basis set, for the potential energy curves and transition…
The equation which describes a particle diffusing in a logarithmic potential arises in diverse physical problems such as momentum diffusion of atoms in optical traps, condensation processes, and denaturation of DNA molecules. A detailed…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
A grid of numerical simulations of double-diffusive convection is presented for the astrophysical case where viscosity (Prandtl number Pr) and solute diffusivity (Lewis number Le) are much smaller than the thermal diffusivity. As in…
Diffusion in ternary, multiphase systems was studied theoretically and experimentally in Ni-Cr-Al system at 1200C. The samples were prepared by the multiple method. It has been shown that the method allows obtaining good quality, planar,…
After irradiation of Fe-Cr alloys of low purity (model alloys of F-M steels), minor solute elements as P, Ni and Si have been shown to create solute clusters which significantly contribute to hardening and might be associated with small…
Diffusion models have recently emerged as powerful learners for simulation-based inference (SBI), enabling fast and accurate estimation of latent parameters from simulated and real data. Their score-based formulation offers a flexible way…
In this work, we investigate the ionization of silicon by electron impacts in hot plasmas. Our calculations of the cross sections and rates rely on the Coulomb-Born-Exchange, Binary-Encounter-Dipole and Distorted-Wave methods implemented in…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Group IV semiconductor alloys and heterostructures such as SiGe, GeSn, Ge/Si and SiGe:C have been widely used and under extensive research for applications in major microelectronic and photonic devices. In the growth and processing of these…
It was suggested in the literature that the self-diffusion coefficient of simple fluids can be approximated as a ratio of the squared thermal velocity of the atoms to the "fluid Einstein frequency," which can thus serve as a rough estimate…
The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about $1.4$ times…
We present a finite-difference integration algorithm for solution of a system of differential equations containing a diffusion equation with nonlinear terms. The approach is based on Crank-Nicolson method with predictor-corrector algorithm…
Lattice Boltzmann models provide better understanding with mesoscopic eyesight on multi-component diffusion than macroscopic models. Based on the kinetic theory and starting from the He-Luo model, the state-of-the-art multi-component…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated by a vacancy…
Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…