Related papers: Freezing of Simple Liquid Metals
Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
Simple classical thermodynamic approach to the general description of metastable states is presented. It makes possible to calculate the explicit dependence of the Gibbs free energy on temperature, to calculate the heat capacity, the…
The recently proposed Einstein molecule approach is extended to compute the free energy of molecular solids. This method is a variant of the Einstein crystal method of Frenkel and Ladd[J. Chem. Phys. 81,3188 (1984)]. In order to show its…
Structural aspects of crystal nucleation in undercooled liquids are explored using a nonlinear hydrodynamic theory of crystallization proposed recently [G. I. Toth et al., J. Phys.: Condens. Matter 26, 055001 (2014)], which is based on…
The phenomenon of liquid-gas phase transition occurring in heavy ion collisions at intermediate energies is a subject of contemporary interest. In statistical models of fragmentation, the liquid drop model is generally used to calculate the…
The friction of a stationary moving skate on smooth ice is investigated, in particular in relation to the formation of a thin layer of water between skate and ice. It is found that the combination of ploughing and sliding gives a friction…
Extensions to kinetic theory and hydrodynamic models are proposed that account for the existence of multi-particle contacts. In the presence of multi-particle contacts (involving elastic, reversible, potential contact energy), dissipation…
A microscopic field theory for crystallization in active systems is proposed which unifies the phase-field-crystal model of freezing with the Toner-Tu theory for self-propelled particles. A wealth of different active crystalline states are…
The melting curve of aluminium has been determined from 0 to ~150 GPa using first principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalised…
We examine the influence of the main approximations employed in density-functional theory descriptions of the solid phase of molecular hydrogen near dissociation. We consider the importance of nuclear quantum effects on equilibrium…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
We extract values for the free symmetry energy as a function of the fragment size (the proton number Z) from antisymmetrized molecular dynamics (AMD) calculations of calcium collisions. Simple statistical physics describe well the…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
Highlights: \begin{itemize} \item Relativistic effect of crystal dynamics "freezing". \item Non-statistical model of thermodynamic equilibration. \end{itemize} The dynamics of oscillations of a one-dimensional atomic chain is investigated…
The melting of elemental solids is modelled as a dislocation-mediated transition on a lattice. Statistical mechanics of linear defects is used to obtain a new relation between melting temperature, crystal structure, atomic volume, and shear…
Several thermodynamic properties of ice Ih, II, and III are studied by a quasi-harmonic approximation and compared to results of quantum path integral and classical simulations. This approximation allows to obtain thermodynamic information…
Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…
We apply microcanonical ensemble considerations to suggest that, whenever it may thermalize, a general disorder-free many-body Hamiltonian of a typical atomic system has solid-like eigenstates at low energies and fluid-type (and gaseous,…