Related papers: Efficient calculation of phase coexistence and pha…
We introduce a coupled Cahn-Hilliard Navier-Stokes model that governs the two-phase dynamics of a system that consists of a fluid and a solid phase and prove its thermodynamic consistency. Moreover, we present an associated fully-discrete…
As an important set of thermodynamic quantities, knowledge of the equation of state over a broad range of temperatures and chemical potentials in the QCD phase diagram is crucial for our understanding of strongly-interacting matter. There…
We obtain the phase diagram for the Blume-Capel model with bimodal distribution for random crystal fields, in the space of three fields: temperature, crystal field and magnetic field. We find that three critical lines meet at a tricritical…
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely dealing correctly with particle size…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
A diffuse-interface model for microstructure with an arbitrary number of components and phases was developed from basic thermodynamic and kinetic principles and formalized within a variational framework. The model includes a composition…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
We address the possibility of realizing Bose-Einstein condensation as a first-order phase transition by admixture of particles of different species. To this aim we perform a comprehensive analysis of phase diagrams of two-component mixtures…
In this paper, we present a parallel numerical algorithm for solving the phase field crystal equation. In the algorithm, a semi-implicit finite difference scheme is derived based on the discrete variational derivative method. Theoretical…
We deduce the mixing-demixing phase diagram for binary liquid mixtures in an electric field for various electrode geometries and arbitrary constitutive relation for the dielectric constant. By focusing on the behavior of the liquid-liquid…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
This paper presents the first thermodynamic assessment of binary and pseudo-binary phase diagrams in the Ba--La--S and Ga--La--S systems by means of the CALPHAD method. Experimental phase diagram equilibrium data and thermodynamic…
We calculate for the first time the full phase-diagram of an asymmetric non-additive hard-sphere mixture. The non-additivity strongly affects the crystallization and the fluid-fluid phase-separation. The global topology of the phase-diagram…
We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase…
Multicomponent phase separation is a routine occurrence in both living and synthetic systems. Thermodynamics provides a straightforward path to determine the phase boundaries that characterize these transitions for systems at equilibrium.…
A first-principles-derived scheme, that incorporates ferroelectric and antiferrodistortive degrees of freedom, is developed to study finite-temperature properties of PbZr1-xTixO3 solid solutions near its morphotropic phase boundary. The use…
We introduce a simple and predictive model for determining the phase stability of ternary phospholipid-cholesterol mixtures. Assuming that competition between the liquid and gel order of the phospholipids is the main driving force behind…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…