Related papers: Freezing of Simple Liquid Metals
A microscopic picture of the ``preparation'' of a crystal to the transition to liquid state at the approach to melting temperature is proposed. Basing on simple crystallogeometric considerations and the analysis of the computational results…
Free cooling of granular materials is analyzed on the basis of a pseudo-Liouville operator. Exchange of translational and rotational energy requires surface roughness for spherical grains, but occurs for non-spherical grains, like needles,…
Ab initio calculations of the electronic energy loss of ions moving in aluminum crystal are presented, within linear-response theory, from a realistic description of the one-electron band-structure and a full treatment of the dynamical…
We propose a general formula for the melting temperature of metals in terms of electronic mass, electronic number, and nearest-neighbor lattice distance. We derive it from the instability of the transverse phonon in the solid phase, using…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
The study of ion dissolution from metal surfaces has a long-standing history, wherein the gradual dissolution of solute atoms with increasing electrode potential, leading to their existence as ions in the electrolyte with integer charges,…
Taking advantage of the advances in generative deep learning, particularly normalizing flow, a framework, called Boltzmann Generator, has recently been proposed for the purpose of generating equilibrium atomic configurations from the…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
The simulation and analysis of the thermal stability of nanoparticles, a stepping stone towards their application in technological devices, require fast and accurate force fields, in conjunction with effective characterisation methods. In…
Theoretical calculations, applying elements of the orbital-based density functional method for self-consistent screening in an electron gas to the stopping power of metals for slow projectiles are reviewed, by focusing on differences in…
We have calculated the pair correlation functions of a fluid interacting via the Gay-Berne(n-6) pair potentials using the \PY integral equation theory and have shown how these correlations depend on the value of n which measures the…
A method is presented that allows to combine the effective potential between two nano crystals, the potential of mean force (PMF), as obtained from all-atomistic Molecular Dynamics simulations with perturbation theory. In this way, a…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
The determination of the Landau free energy (the grand thermodynamic potential) by a perturbation theory is advanced to arbitrary order for the specific case of non-interacting fermionic systems perturbed by a one-particle potential.…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…