相关论文: Atomistic modeling of diffusion processes at Al(Si…
This work describes three diffuse-interface methods for the simulation of immiscible, compressible multiphase fluid flows and elastic-plastic deformation in solids. The first method is the localized-artificial-diffusivity approach of Cook…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
Understanding and modeling plasma-surface interactions frame a multi-scale as well as multi-physics problem. Scale-bridging machine learning surface surrogate models have been demonstrated to perceive the fundamental atomic fidelity for the…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
Probing the anomalous nanoscale intermixing using molecular dynamics (MD) simulations in Pt/Ti bilayer we reveal the superdiffusive nature of interfacial atomic transport. It is shown that the Pt atoms undergo anomalous atomic transport…
While the diffusion of hydrogen on silicon surfaces has been relatively well characterised both experimentally and theoretically, the diffusion around corners between surfaces, as will be found on nanowires and nanostructures, has not been…
We present a class of models that describe self diffusion on several fcc(001) metal substrates within a common framework. The models are found to apply well for Cu(001), Ag(001), Au(001), Ni(001) and Pd(001).For each of these metals the…
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…
Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusion channels are identified. The channels are characterized by…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
This paper considers particle propagation in a cylindrical molecular communication channel, e.g. a simplified model of a blood vessel. Emitted particles are influenced by diffusion, flow, and a vertical force induced e.g. by gravity or…
We report on total-energy electronic structure calculations in the density-functional theory performed for the ultra-thin atomic layers of Si on Ag(111) surfaces. We find several distinct stable silicene structures:…
In this paper we develop a model to describe the diffusion process in a porous medium. For the observed decrease in current yield, we propose other causes than difference in diffusivity, which we consider unaltered by the porous medium. The…
To facilitate the transition of quantum effects from the controlled laboratory environment to practical real-world applications, there is a pressing need for scalable platforms. One promising strategy involves integrating thermal vapors…
Atomic diffusion at nanometer length scale may differ significantly from bulk diffusion, and may sometimes even exhibit counterintuitive behavior. In the present work, taking Cu/Ni as a model system, a general phenomenon is reported which…
The different mechanisms involved in the alloying of epitaxial nanocrystals are reported in this letter. Intermixing during growth, surface diffusion and intra-island diffusion were investigated by varying the growth conditions and…
We study the mass transport dynamics of an adsorbed layer near a discontinuous incommensurate striped-honeycomb phase transition via numerical simulations of a coarse-grained model focusing on the motion of domain walls rather than…
The model of transient enhanced diffusion of ion-implanted As is formulated and the finite-difference method for numerical solution of the system of equations obtained is developed. The nonuniform distribution of point defects near the…
The temporal interface microstructure and diffusion in the diffusion couples with the mutual interactions of temperature gradient, concentration difference and initial aging time of the alloys were studied by phase-field simulation, the…