Related papers: Influence of model asymmetry on kinetic pathways i…
Evolution of composition patterns in the annealed, single-crystal surface alloy film is considered in the presence of the spinodal decomposition, the compositional stress and the diffusion anisotropy. While the former two effects contribute…
A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description,…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
A semi-grand-canonical Monte Carlo algorithm is employed in conjunction with the bond fluctuation model to investigate the critical properties of an asymmetric binary (AB) polymer mixture. By applying the equal peak-weight criterion to the…
The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
We consider several multiscale-in-time kinetic Monte Carlo models, in which some variables evolve on a fast time scale, while the others evolve on a slow time scale. In the first two models we consider, a particle evolves in a…
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…
A Monte Carlo method for the collisional guiding-center Fokker-Planck kinetic equation is derived to include the effects of background magnetic-field nonuniformity. It is shown that, in the limit of a homogeneous magnetic field, the…
We investigate the magnetic properties of a Heisenberg ferrimagnetic multilayer by using Monte Carlo simulations. The aim of this work is to study the local structural anisotropy model which is a possible origin of the perpendicular…
Mechanical unfolding and refolding of ubiquitin are studied by Monte Carlo simulations of a Go model with binary variables. The exponential dependence of the time constants on the force is verified, and folding and unfolding lengths are…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
The purpose of this paper is to study the properties of kinetic models for traffic flow described by a Boltzmann-type approach and based on a continuous space of microscopic velocities. In our models, the particular structure of the…
A large number of model particles is shown necessary for quantitatively correct simulations of the kinetic beam-plasma instability with the clouds-in-cells method. The required number of particles scales inversely with the expected growth…
The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly…
Kinetic equations model distributions of particles in position-velocity phase space. Often, one is interested in studying the long-time behavior of particles in high-collisional regimes in which an approximate (advection)-diffusion model…
While developing nuclear materials, predicting their behavior under long-term irradiation regimes spanning decades poses a significant challenge. We developed a novel Kinetic Monte Carlo (KMC) model to explore the precipitation behavior of…
We present Quantum Monte Carlo simulations of a generalization of the Feynman-Kikuchi model which includes the possibility of vacancies and interactions between the particles undergoing exchange. By measuring the winding number (superfluid…
We use an auxiliary-field Monte Carlo (AFMC) method to calculate thermodynamic properties (spin susceptibility and heat capacity) of ultra-small metallic grains in the presence of pairing correlations. This method allows us to study the…
Diffusion of atoms in solids is one of the most fundamental kinetic processes that ultimately governs many materials properties. Here, we report on a combined first-principles and kinetic Monte Carlo study of macroscopic diffusion…