Elastic constants from microscopic strain fluctuations

Fluctuations of the instantaneous local Lagrangian strain $\epsilon_{ij}(\bf{r},t)$, measured with respect to a static ``reference'' lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse- grained by averaging them within subsystems (of size $L_b$) of a system (of total size $L$) in the canonical ensemble. Using a simple finite size scaling theory we predict the behaviour of the fluctuations $$ as a function of $L_b/L$ and extract elastic constants of the system {\em in the thermodynamic limit} at nonzero temperature. Our method is simple to implement, efficient and general enough to be able to handle a wide class of model systems including those with singular potentials without any essential modification. We illustrate the technique by computing isothermal elastic constants of the ``soft'' and the hard disk triangular solids in two dimensions from molecular dynamics and Monte Carlo simulations. We compare our results with those from earlier simulations and density functional theory.Comment: 24 pages REVTEX, 10 .ps figures, version accepted for publication in Physical Review

Colloidal systems in three-dimensional microchannels: lattice control via channel width and external force

The structural behavior of hard spheres interacting with repulsive (screened Coulomb) interaction in narrow constrictions is investigated using Brownian dynamics simulations. The system of particles adapts to the confining potential and the interaction energies by a self-consistent arrangement of the particles. It results in the formation of planes throughout the three-dimensional channel. The presence of hard walls leads to structural deviations from the unbounded (infinite) crystal. The arrangement of the particles is perturbed by diffusion and an external driving force leading to a density gradient along the channel. The particles accommodate to the density gradient by reducing the number of planes if it is energetically favorable. This reduction in the number of planes is analogous to the reduction in the number of layers in two-dimensional systems. The influence of a self-organized order within the system is reflected in the velocity of the particles and their diffusive behavior

Determination of the nearest-neighbor interaction in VO2_2 via fractal dimension analysis

The Ising model is one of the simplest and most well-established concepts to simulate phase transformations in complex materials. However, its most central constant, the interaction strength J between two nearest neighbors, is hard to obtain. Here we show how this basic constant can be determined with a fractal dimension analysis of measured domain structures. We apply this approach to vanadium dioxide, a strongly correlated material with a first-order insulator-to-metal phase-transition with enigmatic properties. We obtain a nearest-neighbor interaction of 13.8 meV, a value close to the thermal energy at room temperature. Consequently, even far below the transition temperature, there are spontaneous local phase-flips from the insulating into the metallic phase. These fluctuations explain several measured anomalies in VO$_2$, in particular the low thermal carrier activation energy and the finite conductivity of the insulating phase. As a method, our fractal dimension analysis links the Ising model to macroscopic material constants for almost any first-order phase transition.Comment: {\dag}These authors contributed equally to this wor

Shot noise variation within ensembles of gold atomic break junctions at room temperature

Atomic-scale junctions are a powerful tool to study quantum transport, and are frequently examined through the mechanically controllable break junction technique (MCBJ). The junction-to-junction variation of atomic configurations often leads to a statistical approach, with ensemble-averaged properties providing access to the relevant physics. However, the full ensemble contains considerable additional information. We report a new analysis of shot noise over entire ensembles of junction configurations using scanning tunneling microscope (STM)-style gold break junctions at room temperature in ambient conditions, and compare this data with simulations based on molecular dynamics (MD), a sophisticated tight-binding model, and nonequilibrium Green's functions. The experimental data show a suppression in the variation of the noise near conductances dominated by fully transmitting channels, and a surprising participation of multiple channels in the nominal tunneling regime. Comparison with the simulations, which agree well with published work at low temperatures and ultrahigh vacuum (UHV) conditions, suggests that these effects likely result from surface contamination and disorder in the electrodes. We propose additional experiments that can distinguish the relative contributions of these factors.Comment: 21 pages, 6 figures. To appear in J. Phys: Condens. Matt., special issue on break junction

Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering

We present a microscopic model, describing current-driven switching in metallic atomic-size contacts. Applying a high current through an atomic-size contact, creates a strong electronic nonequilibrium that excites vibrational modes by virtue of the electron-vibration coupling. Using density functional theory (DFT) in combination with the Landauer-B\"uttiker theory for phase-coherent transport, expressed in terms of nonequilibrium Green's functions (NEGFs), we study the current-induced forces arising from this nonequilibrium and determine those vibrational modes which couple most strongly to the electronic system. For single-atom lead (Pb) contacts we show specific candidates for bistable switches, consisting of two similar atomic configurations with differing electric conductance. We identify vibrational modes that induce a transition between these configurations. Our results reveal a possible origin of bistable switching in atomic-size contacts through excitation of vibrations by inelastic electron scattering and underline the power of the combined DFT-NEGF approach and statistical mechanics analysis of a Langevin equation to overcome the time-scale gap between atomic motion and rare switching events, allowing for an efficient exploration of the contacts' configurational phase space

Kinetic Roughening in Deposition with Suppressed Screening

Models of irreversible surface deposition of k-mers on a linear lattice, with screening suppressed by disallowing overhangs blocking large gaps, are studied by extensive Monte Carlo simulations of the temporal and size dependence of the growing interface width. Despite earlier finding that for such models the deposit density tends to increase away from the substrate, our numerical results place them clearly within the standard KPZ universality class.Comment: nine pages, plain TeX (4 figures not included

Magnetic buoyancy in simulated galactic discs with a realistic circum galactic medium

We present simulations of isolated disc galaxies in a realistic environment performed with the Tree-SPMHD-Code Gadget-3. Our simulations include a spherical circum-galactic medium (CGM) surrounding the galactic disc, motivated by observations and the results of cosmological simulations. We present three galactic models with different halo masses between 10e10 Msol and 10e12 Msol, and for each we use two different approaches to seed the magnetic field, as well as a control simulation without a magnetic field. We find that the amplification of the magnetic field in the centre of the disc leads to a biconical magnetic outflow of gas that magnetizes the CGM. This biconical magnetic outflow reduces the star formation rate (SFR) of the galaxy by roughly 40 percent compared to the simulations without magnetic fields. As the key aspect of our simulations, we find that small scale turbulent motion of the gas in the disc leads to the amplification of the magnetic field up to tens of 10e-6 G, as long as the magnetic field strength is low. For stronger magnetic fields turbulent motion does not lead to significant amplification but is replaced by an alpha-omega dynamo. The occurance of a small scale turbulent dynamo becomes apparent through the magnetic power spectrum and analysis of the field lines' curvature. In accordance with recent observations we find an anti-correlation between the spiral structure in the gas density and in the magnetic field due to a diffusion term added to the induction equation.Comment: 22 pages, 16 figures, submitted to MNRA

Phononic heat conductance of gold atomic contacts: Coherent versus incoherent transport

We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate the temperature-dependent dynamical matrix, and the phononic heat conductance is subsequently computed within the Landauer-B\"uttiker formalism with the help of nonequilibrium Green's function techniques. Tailored to nanostructures, crucial steps of force constant and heat transport calculations are performed directly in real space. As compared to conventional density functional theory (DFT) approaches, the advantage of our method is two-fold. First, interatomic interactions can be described with the method of choice. Semiempirical potentials may lead to large computational speedups, enabling the study of much larger systems. Second, the method naturally takes into account the temperature dependence of atomic force constants, an aspect that is ignored in typical static DFT-based calculations. We illustrate our method by analyzing the temperature dependence of the phononic thermal conductance of gold (Au) chains with lengths ranging from 1 to 12 atoms. Moreover, in order to evaluate the importance of anharmonic effects in these atomic-scale wires, we compare the phase-coherent approach with nonequilibrium MD (NEMD) simulations. We find that the predictions of the phase-coherent method and the classical NEMD approach largely agree above the Debye temperature for all studied chain lengths, which shows that heat transport is coherent and that our phase-coherent approach is well suited for such nanostructures