Related papers: Freezing of Simple Liquid Metals
Thermodynamic phase transitions, a central concept in physics and chemistry, are typically controlled by an interplay of enthalpic and entropic contributions. In most cases, the estimation of the enthalpy in simulations is straightforward…
The linear stability analysis of an optically thin plasma where a general reaction proceeds, including chemical relaxation time effects, is carried out . A fifth order dispersion equation (instead of the fourth order one resulting when such…
Thermodynamic properties of charge-stabilised colloidal suspensions depend sensitively on the effective charge of the macroions, which can be substantially lower than the bare charge in the case of strong counterion-macroion association. A…
A model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the…
We have formulated a self-consistent model of freeze-out on an arbitrary hypersurface. It conserves energy and momentum across the discontinuity between ideal fluid and the gas of free particles. Energy and momentum of those free particles…
An analytical solution has been developed clarifying that the thermally driven elastic softening of crystals can be directly related to the length and strength of the representative bonds of the crystal and to the response of the bonding…
Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
We present a theory of vortex liquid-to-solid transition in homogeneous quasi 2D superconductors. The free energy is written as a functional l of density of zeroes of the fluctuating order parameter. The transition is weakly first-order and…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
The phase-field model for the description of the solidification processes with the glass-crystal competition is suggested. The model combines the first-order phase transition model in the phase-field formalism and gauge-field theory of…
We use molecular simulation to calculate the nucleation free energy barrier for the freezing of a 456 atom gold cluster over a range of temperatures. The results show that the embryo of the solid cluster grows at the vapor-surface interface…
The theory of the effect of external fluctuation force on the stability and spatial distribution of mutually interacting and slowly evaporating charged drops, levitated in an electrodynamic balance, is presented using classical…
The pair- and three-proton interaction potentials for metal-phase hydrogen are calculated. Irreducible three-proton interactions are shown to be essential in the development of the metal hydrogen structure. Possible manifestations of the…
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of special microscopic states. The advantage of the method is that…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
A free-parameter linear-combination-of-atomic-orbitals approach is presented for analyzing the stopping power of slow ions moving in a metal. The method is applied to the case of He moving in alkali metals. Mean stopping powers for He…
A methodology for calculating the contribution of charged defects to the configurational free energy of an ionic crystal is introduced. The temperature-independent Wang-Landau Monte Carlo technique is applied to a simple model of a solid…
In this thesis the finite temperature transition between confined and deconfined matter is studied at zero and nonzero quark densities. The findings are relevant for the understanding of the evolution of the early Universe and contemporary…