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Spin models that have been proposed to describe dimerized chains, ladders, two dimensional antiferromagnets, and other compounds are here studied when some spins are replaced by spinless vacancies, such as it occurs by $Zn$ doping. A small…
A vacancy-mediated collective diffusion model is used to compute a thermally-induced (spinodal) phase separation in a typical fcc bi-metallic surface alloy at low median concentration of vacancies, focusing on the effect of the ratio,…
A binary lattice gas model that allows for multiple occupancy of lattice sites, inspired by recent coarse-grained descriptions of solutions of interacting polymers, is investigated by combining the steepest descent approximation with an…
Thermal decomposition of metastable fcc-(Ti,Al)Nx limits the lifetime of coated components. While energetic decomposition aspects can be modelled reliably, the inherent variability of chemical environment-dependent diffusion activation…
Kinetics of collision-sticking processes between vapor molecules and molecular clusters of low volatile compounds facilitates the initial steps of atmospheric clustering. Conventional theoretical models are quite inaccurate due to the…
The harmonic Kanzaki-Krivoglaz-Khachaturyan model of strain-induced interaction is generalized to concentrated size-mismatched alloys and adapted to first-principles calculations. The configuration dependence of both Kanzaki forces and…
We used classical and accelerated molecular dynamics simulations to characterize vacancy-mediated diffusion of cations in Gd$_2$Ti$_2$O$_7$ pyrochlore as a function of the disorder on the microsecond timescale. We find that cation vacancy…
Simulating long-term mass diffusion kinetics with atomic precision is important to predict chemical and mechanical properties of alloys over time scales of engineering interest in applications, including (but not limited to) alloy heat…
During muscle contraction, myosin motors anchored to thick filaments bind to and slide actin thin filaments. These motors rely on energy derived from ATP, supplied, in part, by diffusion from the sarcoplasm to the interior of the lattice of…
The formation of self assembled structures such as micelles has been intensively studied and is well understood. The ability of a solution of amphiphilic molecules to develop micelles is depending on the concentration and characterized by…
We investigate hydrogen (H) and mono and divacancy-hydrogen complexes (VH$_x$ and V$_2$H$_x$) diffusion in body-centered-cubic (BCC) iron using the kinetic Activation-Relaxation Technique (k-ART), an off-lattice kinetic Monte Carlo approach…
The diffusion of two dimensional adatom islands (up to 100 atoms) on Cu(111) has been studied, using the self-learning Kinetic Monte Carlo (SLKMC) method [1]. A variety of multiple- and single-atom processes are revealed in the simulations,…
The time evolution of structure factors in the disordering process of an initially phase separated lattice depends crucially on the microscopic mechanism which drives the disordering, such as Kawasaki dynamics or vacancy mediated…
A continuous-time formulation of the Diffusion Monte Carlo method for lattice models is presented. In its simplest version, without the explicit use of trial wavefunctions for importance sampling, the method is an excellent tool for…
Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…
Spatio-temporal prediction of levels of an environmental exposure is an important problem in environmental epidemiology. Our work is motivated by multiple studies on the spatio-temporal distribution of mobile source, or traffic related,…
We present a new method to describe the kinetics of driven lattice gases with particle-particle interactions beyond hard-core exclusions. The method is based on the time-dependent density functional theory for lattice systems and allows one…
We examine the interdiffusion in multicomponent systems using the approach analogically to one developed earlier for description of interdiffusion in binary alloys. This approach in opposite to traditional theory, takes into consideration…
Histogram-reweighting grand canonical Monte Carlo simulations are used to obtain the critical properties of lattice chains composed of solvophilic and solvophobic monomers. The model is a modification of one proposed by Larson \emph{et al.}…
Stochastic sampling algorithms such as Langevin Monte Carlo are inspired by physical systems in a heat bath. Their equilibrium distribution is the canonical ensemble given by a prescribed target distribution, so they must balance…