Related papers: Vacancy assisted arsenic diffusion and time depend…
We present Monte Carlo computer simulations for melts of semiflexible randomly knotted and randomly concatenated ring polymers on the fcc lattice and in slit confinement. Through systematic variation of the slit width at fixed melt density,…
We have used kinetic Monte Carlo (kMC) simulations of a lattice gas to study front fluctuations in the spreading of a non-volatile liquid droplet onto a solid substrate. Our results are consistent with a diffusive growth law for the radius…
To better understand the capture process by a nanopore, we introduce an efficient Kinetic Monte Carlo (KMC) algorithm that can simulate long times and large system sizes by mapping the dynamic of a point-like particle in a 3D spherically…
Motivated by frequently reported deviations from stoichiometry in cubic transition metal nitride (TMNx) thin films, the effect of N-vacancy concentration on the elastic properties of cubic TiNx, ZrNx, VNx, NbNx, and MoNx (0.72<x<1.00) is…
We present the results of a systematic study using the density functional theory (within the local density approximation) of the effects of biaxial strain and composition on the self-diffusion of Si and Ge in SiGe alloys diffusing by a…
Many modern production and measurement facilities incorporate multiphase systems at low pressures. In this region of flows at small, non-zero Knudsen- and low Mach numbers the classical mesoscopic Monte Carlo methods become increasingly…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their…
We have investigated the time evolution of the vacancy-mediated disordering process in binary alloys at finite temperatures. Qualitatively, we monitor the changes in the configurations by taking sequences of snapshots for various…
We have applied the many-body ab-initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure, and the energetics of the oxygen vacancy, zinc interstitial and hydrogen impurities in ZnO. We show that DMC is…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a…
We assess a claim that observed galaxy clusters with mass ~10^14 Msun are more centrally concentrated than predicted in LCDM. We generate mock strong gravitational lensing observations, taking the lenses from a cosmological hydrodynamical…
The decomposition of Fe-Cr solid solutions during thermal aging is modeled by Atomistic Kinetic Monte Carlo (AKMC) simulations, using a rigid lattice approximation with composition dependant pair interactions that can reproduce the change…
Lattice-based stochastic simulators are commonly used to study biological reaction-diffusion processes. Some of these schemes that are based on the reaction-diffusion master equation (RDME), can simulate for extended spatial and temporal…
A long-standing problem of strong lensing by galaxy clusters regards the observed high rate of giant gravitational arcs as compared to the predictions in the framework of the "standard" cosmological model. Recently, few other…
We explore the effects of non-magnetic impurities (vacancy disorder) on the quantum paramagnetic phases stabilized by SU($N$) designer Hamiltonians on bipartite lattices. Using the results of our quantum Monte Carlo simulations, we…
A quasi-spin Ising model of ferroelastic phase transition is developed and employed to perform atomic-scale Monte Carlo simulation of thermoelastic martensitic transformation. The quasi-spin variable associated with the lattice sites…
With the help of Monte Carlo simulations and a mean-field theory, we investigate the ordered steady-state structures resulting from the motion of a single vacancy on a periodic lattice which is filled with two species of oppositely…
New calculations to over ten million time steps have revealed a more complex diffusive behavior than previously reported, of a point particle on a square and triangular lattice randomly occupied by mirror or rotator scatterers. For the…
Ionization electron diffusion in Liquid Argon Time Projection Chambers (LArTPCs) has typically been considered at the detector design stage, but little attention has been given to its effects on calibration and particle identification. We…