Related papers: Phase diagram of silica from computer simulation
Phase diagrams for multi-component systems represent crucial information for understanding and designing materials but are very time consuming to assess experimentally. Computational modeling plays an increasingly important role in this…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
We investigate the phase behavior of a single-component system in 3 dimensions with spherically-symmetric, pairwise-additive, soft-core interactions with an attractive well at a long distance, a repulsive soft-core shoulder at an…
We report on a comprehensive study of the phase structure of cold, dilute nuclear matter featuring a SD condensate at non-zero isospin asymmetry, within wide ranges of temperatures and densities. We find a rich phase diagram comprising…
First principles molecular dynamics simulations reveal a liquid-liquid phase transition in supercooled elemental silicon. Two phases coexist below $T_c\approx 1232K$. The low density phase is nearly tetra-coordinated, with a pseudogap at…
Quantum simulation, as a state-of-art technique, provides the powerful way to explore topological quantum phases beyond natural limits. Nevertheless, a previously-not-realized three-dimensional (3D) chiral topological insulator, and…
The object of this study is a cell model with Curie-Weiss interaction potential. We have already proved the possibility of a mathematically rigorous transition from a continuous system of interacting particles to such a model and made an…
We use the linear sigma model coupled to quarks to compute the effective potential beyond the mean field approximation, including the contribution of the ring diagrams at finite temperature and baryon density. We determine the model…
We propose a new scheme to parameterize effective potentials that can be used to simulate atomic systems such as oxide glasses. As input data for the optimization, we use the radial distribution functions of the liquid and the vibrational…
We determine the zero-temperature phase diagram of the hard-core Bose-Hubbard model on a square lattice by mean-field theory supplemented by a linear spin-wave analysis. Due to the interplay between nearest and next-nearest neighbor…
We discuss the generic phase diagrams of pure systems that remain fluid near zero temperature. We call this phase a quantum fluid. We argue that the signature of the transition is the change of sign of the chemical potential, being negative…
In this paper we discuss how the information contained in atomistic simulations of homogeneous nucleation should be used when fitting the parameters in macroscopic nucleation models. We show how the number of solid and liquid atoms in such…
We present computer simulations of a system of purely repulsive soft colloidal particles interacting via the Hertz potential and constrained to a two-dimensional plane. This potential describes the elastic interaction of weakly deformable…
Fluid phase behavior of charge-stabilized colloidal suspensions is explored by applying a new variant of the Gibbs ensemble Monte Carlo simulation method to a coarse-grained one-component model with implicit microions and solvent. The…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
We have investigated the phase behaviour of a symmetrical binary fluid mixture for the situation where the chemical potentials $\mu_1$ and $\mu_2$ of the two species differ. Attention is focused on the set of interparticle interaction…
We study the dynamics of the chiral phase transition in a linear quark-meson $\sigma$ model using a novel approach based on semiclassical wave-particle duality. The quarks are treated as test particles in a Monte-Carlo simulation of elastic…
In this paper the QCD phase diagram is obtained by the crossing of two effective models: the MIT bag based models are used to describe quark matter and QHD type models to describe hadronic matter, being the use of the former something new…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
We study by first principle computer simulations the low temperature phase diagram of bosonic dipolar gases in a bilayer geometry, as a function of the two control parameters, i.e., the in-plane density and the interlayer distance. We…