Related papers: Freezing of Simple Liquid Metals
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…
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…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
By employing brute-force molecular dynamics, umbrella sampling, and seeding simulations, we investigate homogeneous nucleation during melting and freezing of hard spheres. We provide insights into these opposing phase transitions from the…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
An equation of state for the domain extending from hot gases to cool-dense fluids is formulated for a hydrogen-helium mixture. The physical processes take account of temperature ionization and dissociation, electron degeneracy, Coulomb…
The solidification behavior of liquid metal in a container under rapid cooling process is one of the major concerns to be analyzed. In order to analyze its fundamental behavior, a three- dimensional (3D) fluid dynamics simulation was…
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy…
The effect of polydispersity on the freezing transition of hard spheres is examined within a moment description. At low polydispersities a single fluid-to-crystal transition is recovered. With increasing polydispersity we find a density…
We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this…
When a multicomponent liquid composed of particles with random interactions is slowly cooled below the freezing temperature, the fluid reorganises in order to increase (decrease) the number of strong (weak) attractive interactions and…
Cold ions sliding across periodic potential patterns formed by lasers elucidate the physics of dry friction between crystals. Experiments with no more than six ions suffice to explore a vast domain of frictional forces.
It is shown that the translational degrees of freedom of a large variety of molecules, from light diatomic to heavy organic ones, can be cooled sympathetically and brought to rest (crystallized) in a linear Paul trap. The method relies on…
For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if…
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…
Most hydrodynamical calculations used in heavy-ion physics ignore the effect of freeze-out matter carrying energy and momentum away from the expanding fluid. In a simple one-dimensional model we compare calculated energy density and…
We study a simple model of a nematic liquid crystal made of parallel ellipsoidal particles interacting via a repulsive Gaussian law. After identifying the relevant solid phases of the system through a careful zero-temperature scrutiny of as…
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the…
The theory and experiments concerned with the electron-ion thermal relaxation and melting of overheated crystal lattice constitute the subject of this paper. The physical model includes two-temperature equation of state, many-body…