相关论文: Atomistic modeling of diffusion processes at Al(Si…
We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with…
Phosphorus diffusion on a Si(100) surface was studied using scanning tunneling microscopy (STM) at temperatures of 77 and 300 K. The phosphorus source utilized was the PBr$_3$ molecule, which fully dissociates on the surface at 77 K. We…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
Decentralized multi-robot motion planning requires each robot to generate collision-free trajectories from local observations, without global sensing or reliable communication. However, most existing planners, whether classical or…
The chemical mixing at the Fe-on-Ti and Ti-on-Fe, i.e. the bottom and top interfaces of Fe in atomically deposited layers, were studied experimentally and by molecular dynamics simulations of the layer growth. The basic structure and…
This work investigates the problematic diffusion of metal atoms into phase change chalcogenides, which can destroy resonances in photonic devices. Interfaces between Ge2Sb2Te5 and metal layers were studied using X-ray reflectivity (XRR) and…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
We investigate fluctuations in the average speed or current of a self-interacting diffusion (SID) on a ring, mimicking the non-Markovian behaviour of an agent influenced by its own path. We derive the SID's phase diagram, showing a…
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…
Diffusion models are the standard toolkit for generative modelling of 3D atomic systems. However, for different types of atomic systems -- such as molecules and materials -- the generative processes are usually highly specific to the target…
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…
We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…
The 1p transfer channel in the $^{27}$Al($^{12}$C, $^{11}$B)$^{28}$Si reaction has been studied at E$_{lab}$ = 73, 81 and 85 MeV. The finite range distorted wave Born approximation calculations have been performed using phenomenological…
The existing theoretical analyses of solidification dynamics lack the insights of historical relevance and transport processes in the whole system. Through the phase-field model, this paper investigates the evolution in the whole domain…
We study the transport dynamics of matter-waves in the presence of disorder and nonlinearity. An atomic Bose-Einstein condensate that is localized in a quasiperiodic lattice in the absence of atom-atom interaction shows instead a slow…
$Al/AlO_x/Al$-layer systems are frequently used for Josephson junction-based superconducting devices. Although much work has been devoted to the optimization of the superconducting properties of these devices, systematic studies on…
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…
The influence of nearest-neighbor diffusion on the decay of a metastable low-coverage phase (monolayer adsorption) in a square lattice-gas model of electrochemical metal deposition is investigated by kinetic Monte Carlo simulations. The…