Non-equilibrium statistical mechanics of classical nuclei interacting with the quantum electron gas

Kinetic equations governing time evolution of positions and momenta of atoms in extended systems are derived using quantum-classical ensembles within the Non-Equilibrium Statistical Operator Method (NESOM). Ions are treated classically, while their electrons quantum mechanically; however, the statistical operator is not factorised in any way and no simplifying assumptions are made concerning the electronic subsystem. Using this method, we derive kinetic equations of motion for the classical degrees of freedom (atoms) which account fully for the interaction and energy exchange with the quantum variables (electrons). Our equations, alongside the usual Newtonian-like terms normally associated with the Ehrenfest dynamics, contain additional terms, proportional to the atoms velocities, which can be associated with the electronic friction. Possible ways of calculating the friction forces which are shown to be given via complicated non-equilibrium correlation functions, are discussed. In particular, we demonstrate that the correlation functions are directly related to the thermodynamic Matsubara Green's functions, and this relationship allows for the diagrammatic methods to be used in treating electron-electron interaction perturbatively when calculating the correlation functions. This work also generalises previous attempts, mostly based on model systems, of introducing the electronic friction into Molecular Dynamics equations of atoms.Comment: 18 page

Local orientational order in the Stockmayer liquid

Phase behaviour of the Stockmayer fluid is studied with a method similar to the Monte-Carlo annealing scheme. We introduce a novel order parameter which is sensitive to the local co-orientation of the dipoles of particles in the fluid. We exhibit a phase diagram based on the behaviour of the order parameter in the density region 0.1 \leq {\rho}\ast \leq 0.32. Specifically, we observe and analyse a second order locally disordered fluid \rightarrow locally oriented fluid phase transition.Comment: 13 pages, 7 figure

Dynamics of the Free Surface of a Conducting Liquid in a Near-Critical Electric Field

Near-critical behavior of the free surface of an ideally conducting liquid in an external electric field is considered. Based on an analysis of three-wave processes using the method of integral estimations, sufficient criteria for hard instability of a planar surface are formulated. It is shown that the higher-order nonlinearities do not saturate the instability, for which reason the growth of disturbances has an explosive character.Comment: 19 page

Statistical Description of Hydrodynamic Processes in Ionic Melts with taking into account Polarization Effects

Statistical description of hydrodynamic processes for ionic melts is proposed with taking into account polarization effects caused by the deformation of external ionic shells. This description is carried out by means of the Zubarev nonequilibrium statistical operator method, appropriate for investigations of both strong and weak nonequilibrium processes. The nonequilibrium statistical operator and the generalized hydrodynamic equations that take into account polarization processes are received for ionic-polarization model of ionic molten salts when the nonequilibrium averaged values of densities of ions number, their momentum, dipole momentum and total energy are chosen for the reduced description parameters. A spectrum of collective excitations is investigated within the viscoelastic approximation for ion-polarization model of ionic melts.Comment: 24 pages, RevTex4.1-format, no figure

Growth and crystallization of molybdenum layers on amorphous silicon

The structure of molybdenum layers deposited by direct current magnetron sputtering onto the amorphous silicon (a-Si) layers as function of nominal layer thickness was studied by methods of transmission electron microscopy. Molybdenum layers with nominal thickness 1.5btMo nomb1.9 nm consist of clusters which should be considered as a transient state between strongly disordered (amorphous) state and crystal one. A transition from clusters to polycrystals takes place within the thickness range of 1.9btMo nomb2.5 nm. Resulting Mo crystallites have an inequiaxial form with dimensions of (3–4)×(15–30)nm2 and consist of blocks. The lateral axis of inequiaxial crystallites is parallel to 110 direction. As the metal layer thickness increases Mocrystallites take the more regular form at the expense of recrystallization