Related papers: Computer simulation of crystallization kinetics wi…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
Consider a projector matrix P, representing the first order reduced density matrix in a basis of orthonormal atom-centric basis functions. A mathematical question arises, and that is, how to break P into its natural component kernel…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
A consistent theory, which describes the incoherent scattering of classically moving relativistic particles by the nuclei of crystal planes without any phenomenological parameter is presented. The basic notions of quantum mechanics are…
The influence of lateral adsorbate diffusion on the dynamics of the first-order phase transition in a two-dimensional Ising lattice gas with attractive nearest-neighbor interactions is investigated by means of kinetic Monte Carlo…
Diffusion in coulomb crystals can be important for the structure of neutron star crusts. We determine diffusion constants $D$ from molecular dynamics simulations. We find that $D$ for coulomb crystals with relatively soft-core $1/r$…
The coherent meson scattering off heavy nuclei with the production of two particles in the final state is investigated. We obtain the form factors for the direct production of the final state and through intermediate particles, unstable…
The Moliere theory of multiple Coulomb scattering is modified to take into account difference between scattering off atomic nuclei and electron. A simple analytical expression for angular distribution of charged particles passing through a…
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and…
The nuclear-matter liquid-gas phase transition induces instabilities against finite-size density fluctuations. This has implications for both heavy-ion-collision and compact-star physics. In this paper, we study the clusterization…
Previous experimental realizations of Dicke model in atomic or ionic systems are based on global observables assuming uniform spin-boson coupling, while inevitable experimental nonuniformity on the one hand requires site-resolved…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
Calculation of energy of migration for number of molecular crystals consisting of centrosymmetrical and non-centrosymmetrical molecules was carried out by using a method of atom-atom potentials. It is shown, that the potential barrier is…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Accurate simulations of atomistic systems from first principles are limited by computational cost. In high-throughput settings, machine learning can reduce these costs significantly by accurately interpolating between reference…
A model for phase transitions initiated on grain boundaries is proposed and tested against numerical simulations: this approach based on a grain explicit model (GEM) allows to consider the granular structure, yielding accurate predictions…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
A simple method to calculate dispersion of the total number of droplets appeared in the process of nucleation caused by the smooth variation of external conditions has been presented. The analytical result for dispersion is compared with…