Related papers: Diffusion and desorption of SiH3 on hydrogenated H…
The thermo-mechanical properties of silicon make it of significant interest as a possible material for mirror substrates and suspension elements for future long-baseline gravitational wave detectors. The mechanical dissipation in 92um thick…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
We report a new approach to achieve growth of highly crystalline nickel nanoparticles over an extended range of sizes (up to 100 nm in diameter) and time scales (up to several hours) by diffusional transport of constituent atoms. The…
We study the long-time self-diffusion of a single conjugated organic para-sexiphenyl (p-6P) molecule physisorbed on the inorganic ZnO $\left(10\overline{1}0\right)$ surface by means of all-atom molecular dynamics computer simulations. We…
Injecting charge into dangling bond wires on Si(001) has been shown to induce polarons, which are weakly coupled to the underlying bulk phonons. We present elevated temperature tight binding molecular dynamics simulations designed to obtain…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Silicon (Si) is the primary donor dopant in gallium nitride (GaN), introduced through epitaxial growth or ion implantation. However, precise control over Si diffusion remains a critical challenge for high-performance device applications.…
The modelling of interface migration and the associated diffusion mechanisms at the nanoscale level is a challenging issue. For many technological applications ranging from nanoelectronic devices to solar cells, more knowledge of the…
Supersonic beams of hydrogen atoms, prepared selectively in Rydberg-Stark states of principal quantum number $n$ in the range between 25 and 35, have been deflected by 90$^\circ$, decelerated and loaded into off-axis electric traps at…
The formation of Ni(Pt)silicides on a Si(001) surface is investigated using an ab initio approach. After deposition of a Ni overlayer alloyed with Pt, the calculations reveal fast diffusion of Ni atoms into the Si lattice, which leads…
We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
We describe experiments with spin-polarized atomic hydrogen gas adsorbed on liquid $^{4}$He surface. The surface gas density is increased locally by thermal compression up to $5.5\times10^{12}$ cm$^{-2}$ at 110 mK. This corresponds to the…
A theoretical investigation of the microscopic mechanisms provided the transient enhanced diffusion of boron atoms during rapid thermal annealing of silicon substrates doped by high fluence ion implantation was carried out. To compare the…
Homogeneous highly epitaxial LaSrMnO3 (LSMO) thin films have been grown on Yttria-stabilized-Zirconia (YsZ) / CeO2 buffer layers on technological relevant 4" silicon wafers using a Twente Solid State Technology B.V. (TSST) developed large…
Drop evaporation is a simple phenomena but still unclear concerning the mechanisms of evaporation. A common agreement of the scientific community based on experimental and numerical work evidences that most of the evaporation occurs at the…
First-principles density-functional theory and supercell models are employed to calculate the adsorption of water molecules on the Cu(100) surface. In agreement with the experimental observations, the calculations show that a H2O molecule…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
We discuss the diffusion phenomenon in the parabolic and hyperbolic regimes. New effects related to the finite velocity of the diffusion process are predicted, that can partially explain the strange behavior associated to adsorption…