Related papers: Phase diagram of silica from computer simulation
Optical lattice experiments, with the unique potential of tuning interactions and density, have emerged as emulators of nontrivial theoretical models that are directly relevant for strongly correlated materials. However, so far the finite…
The phase diagram of colloidal hard superballs, of which the shape interpolates between cubes and octahedra via spheres, is determined by free-energy calculations in Monte Carlo simulations. We discover not only a stable face-centered cubic…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We present the phase diagram and critical properties of a coupled $XY$-Ising model on a triangular lattice using the mean-field approximation, the Migdal-Kadanoff scheme of renormalization group and Monte-Carlo simulations. The topology of…
We consider the liquid-vapor type phase transition for fluids confined within spatially periodic external fields. For a fluid in d=3 dimensions, the periodic field induces an additional phase, characterized by large density modulations…
The phase field theory of crystal nucleation described in [L. Granasy, T. Borzsonyi, T. Pusztai, Phys. Rev. Lett. 88, 206105 (2002)] is applied for nucleation in hard--sphere liquids. The exact thermodynamics from molecular dynamics is…
Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657{\deg}C and 505{\deg}C. Below a…
Liquid-liquid and liquid-vapor coexistence regions of various water models were determined by MC simulations of isotherms of density fluctuation restricted systems and by Gibbs ensemble MC simulations. All studied water models show multiple…
We present a new simulation method to calculate the free energy and the chemical potential of hard particle systems. The method relies on the introduction of a parameter dependent potential to smoothly transform between the hard particle…
Trapped ultra-cold atom experiments provide a unique opportunity to understand Bose-Fermi superfluid mixtures occurring in contrasting areas of physics. At present there are several atom-trap experiments that could potentially explore this…
We introduce a massively parallel replica-exchange grand-canonical sampling algorithm to simulate materials at realistic conditions, in particular surfaces and clusters in reactive atmospheres. Its purpose is to determine in an automated…
We present a comprehensive theoretical study of the phase diagram of a system of many Bose particles interacting with a two-body central potential of the so-called Lennard-Jones form. First-principles path-integral computations are carried…
I present the highlights of a recent study of the effective QCD phase diagram on the temperature T and quark chemical potential mu plane, where the strong interactions are modeled using the linear sigma model coupled to quarks. The phase…
The low temperature phase diagram of Bose soft disks in two dimensions is studied by numerical simulations. It is shown that a supersolid cluster phase exists, within a range of the model parameters, analogous to that recently observed for…
Using isobaric Monte Carlo simulations, we map out the entire phase diagram of a system of hard cylindrical particles of length $L$ and diameter $D$, using an improved algorithm to identify the overlap condition between two cylinders. Both…
The computational modelling of reactions is simple in theory but can be quite tricky in practice. This article aims at the purpose of providing an assistance to a proper way of describing reactions theoretically and provides rough…
In framework of linear $\sigma$-model (LSM) with three quark flavors, the chiral phase-diagram at finite temperature and density is investigated. At temperatures higher than the critical temperature ($ T_c $), we added to LSM the gluonic…
We study the thermodynamic properties of a two-site coupled complex Sachdev-Ye-Kitaev (SYK) model in the large $N$ limit by solving the saddle-point Schwinger-Dyson (SD) equations. We find that its phase diagram is richer than in the…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
Equilibrium physical properties of the solid and liquid phases of parahydrogen, computed by first principle computer simulations, are compared for different choices of pairwise, spherically symmetric intermolecular potentials. The most…