Related papers: Diffusion of hydrogen in crystalline silicon

The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…

Diffusion plays a key role in microstructure evolution at multicomponent alloys: diffusion controls the kinetics of phase transformations and alloy homogenization. This study aims at developing computationally efficient approaches to…

In this paper we present kinetic properties such as migration and decomposition barriers of hydrogen defects in silicon calculated by Density Functional Theory (DFT) based methods. We study the following defects: H atoms (H) and ions (H+,…

Ionic transport in conventional ionic solids is generally considered to proceed via independent diffusion events or "hops''. This assumption leads to well-known Arrhenius expressions for transport coefficients, and is equivalent to assuming…

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…

In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…

The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…

Using molecular dynamics simulation, we calculate the distribution of atomic jum ps in Cu$_{33}$Zr$_{67}$ in the liquid and glassy states. In both states the distribution of jump lengths can be described by a temperature independent…

We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…

Hydrogen diffusion is critical to the performance of metals for hydrogen storage as well as other important applications. As compared to its crystalline counterpart which follows the Arrhenius relation, hydrogen diffusion in amorphous…

Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…

Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized into those with "parabolic-tops" and those with…

The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…

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…

The spin-diffusion constant of the 2D $t-J$ model is calculated for the first time using an analytical approach at high temperatures and a recently-developed numerical method based on the Lanczos technique combined with random sampling in…

Molecular dynamics simulations are used to study the mechanism and kinetics of hydrated electron diffusion. The electron center of mass is found to exhibit Brownian-type behavior with a diffusion coefficient considerably greater than that…

Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…

Sykes {\it et al.} [Proc. Natl. Acad. Sci. {\bf 102}, 17907 (2005)] have reported how electrons injected from a scanning tunneling microscope modify the diffusion rates of H buried beneath Pd(111). A key point in that experiment is the…

Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…

Hydrogen intercalation in solids is common, complicated, and very difficult to monitor. In a new approach to the problem, we have studied the profile of hydrogen diffusion in single-crystal nanobeams and plates of VO2, exploiting the fact…