Related papers: Atomic mechanisms of self-diffusion in amorphous s…
We present here the measurement of the diffusivity of spherical particles closely confined by narrow microchannels. Our experiments yield a two-dimensional map of the position-dependent diffusion coefficients parallel and perpendicular to…
This paper reports the presence of extended-range ordering in the atomic pair-correlation function of amorphous silicon ($a$-Si) using ultra-large atomistic models obtained from Monte Carlo and molecular-dynamics simulations. The…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
We develop a theoretical framework for the diffusion of a single unconstrained species of atoms on a crystal lattice that provides a generalization of the classical theories of atomic diffusion and diffusion-induced phase separation to…
Preparing realistic atom-scale models of amorphous silicon (a-Si) is a decades-old condensed matter physics challenge. Herein, we combine the Activation Relaxation Technique nouveau (ARTn) to a Moment Tensor Potential (MTP) to generate…
$0^+$, $1^-$, $2^+$, and $3^-$ excitations of $^{28}\textrm{Si}$ are investigated via proton and $\alpha$ inelastic scattering off $^{28}\textrm{Si}$. The structure calculation of $^{28}\textrm{Si}$ is performed with the energy variation…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
We study single- and multi-quantum transitions of the nuclear spins of ionized arsenic donors in silicon and find quadrupolar effects on the coherence times, which we link to fluctuating electrical field gradients present after the…
Recent studies have shown that two widely-used mechanisms for single-transverse-spin asymmetries based on either twist-three contributions or on transverse-momentum-dependent (Sivers) parton distributions become identical in a kinematical…
The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF) from molecular dynamics (MD) simulations for several…
The stability of interfaces and the mechanisms of thin film growth on semiconductors are issues of central importance in electronic devices. These issues can only be understood through detailed study of the relevant microscopic processes.…
Selected theoretical developments in modeling of deposition of submicrometer size (submicron) particles on solid surfaces, with and without surface diffusion, of interest in colloid, polymer, and certain biological systems, are surveyed. We…
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…
Diffusion has been widely used to describe a random walk of particles or waves, and it requires only one parameter -- the diffusion constant. For waves, however, diffusion is an approximation that disregards the possibility of interference.…
In this work we present a general derivation of the non-Fickian behavior for the self-diffusion of identically interacting particle systems with excluded mutual passage. We show that the conditional probability distribution of finding a…
We investigate the dynamical properties of liquid and supercooled liquid silicon, modeled using the Stillinger-Weber (SW) potential, to examine the validity of the Stokes-Einstein (SE) relation. Towards this end, we examine the relationship…
Traditional theories of the NMR autocorrelation function for intramolecular dipole pairs assume single-exponential decay, yet the calculated autocorrelation of realistic systems display a rich, multi-exponential behavior resulting in…
Electronic transport through a material depends on the response to local perturbations induced by defects or impurities in the material. The scattering processes can be described in terms of phase shifts and corresponding cross sections.…
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:…
We study generalised anomalous diffusion processes whose diffusion coefficient $D(x,t)\sim D_0|x|^{\alpha}t^{\beta}$ depends on both the position $x$ of the test particle and the process time $t$. This process thus combines the features of…