Related papers: Freezing of Simple Liquid Metals
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
The equation of state of liquid metallic hydrogen is solved numerically. Investigations are carried out at temperatures, which correspond both to the experimental conditions under which metallic hydrogen is produced on earth and the…
We propose a new method to compute the free energy or enthalpy of fluids or disordered solids by computer simulation . The main idea is to construct a reference system by freezing one representative configuration, and then carry out a…
Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
A free energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the crystallization of fluids in three-dimensions. The symmetry…
Freezing in charged porous media can induce significant pressure and cause damage to tissues and functional materials. We formulate a thermodynamically consistent theory to model freezing phenomena inside charged heterogeneous porous space.…
A free energy functional for a crystal proposed by Singh and Singh (Europhysics Letters \textbf{88}, 16005 (2009)) which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to…
A melting transition for a system of hard spheres interacting by a repulsive Yukawa potential of DLVO form is studied. To find the location of the phase boundary, we propose a simple theory to calculate the free energies for the coexisting…
A free-energy functional for a crystal proposed by Singh and Singh (Europhys. Lett. {\bf {88}}, 16005 (2009)) and which contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to…
The first well founded perturbation theory for classical solid systems is presented. Theoretical approaches to thermodynamic and structural properties of the hard-sphere solid provide us with the reference system. The traditional…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
First steps towards developing a new perturbation theory for molecular liquids are taken. By choosing a new form of splitting the site-site potential functions between molecules, we will get a set of atomic fluids as the reference system…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
It has been shown that to calculate the parameters of the electrostatic field of the ion crystal lattice it sufficient to take into account ions located at a distance of 1-2 lattice spacings. More distant ions make insignificant…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
Two-length-scale pair potentials arise ubiquitously in condensed matter theory as effective interparticle interactions in molecular, metallic and soft matter systems. The existence of two different bond lengths generated by the shape of…