Open-boundary Ehrenfest molecular dynamics: towards a model of current unduced heating in nanowires

We present a time-dependent method based on the single-particle electron density matrix that allows the electronic and ionic degrees of freedom to be modelled within the Ehrenfest approximation in the presence of open boundaries. We describe a practical implementation using tight binding, and use it to investigate steady-state conduction through a single-atom device and to perform molecular dynamics. We find that in the Ehrenfest approximation an electric current allows both ionic heating and cooling to take place, depending on the bias

Nonequilibrium dynamics of random field Ising spin chains: exact results via real space RG

Non-equilibrium dynamics of classical random Ising spin chains are studied using asymptotically exact real space renormalization group. Specifically the random field Ising model with and without an applied field (and the Ising spin glass (SG) in a field), in the universal regime of a large Imry Ma length so that coarsening of domains after a quench occurs over large scales. Two types of domain walls diffuse in opposite Sinai random potentials and mutually annihilate. The domain walls converge rapidly to a set of system-specific time-dependent positions {\it independent of the initial conditions}. We obtain the time dependent energy, magnetization and domain size distribution (statistically independent). The equilibrium limits agree with known exact results. We obtain exact scaling forms for two-point equal time correlation and two-time autocorrelations. We also compute the persistence properties of a single spin, of local magnetization, and of domains. The analogous quantities for the spin glass are obtained. We compute the two-point two-time correlation which can be measured by experiments on spin-glass like systems. Thermal fluctuations are found to be dominated by rare events; all moments of truncated correlations are computed. The response to a small field applied after waiting time $t_w$, as measured in aging experiments, and the fluctuation-dissipation ratio $X(t,t_w)$ are computed. For $(t-t_w) \sim t_w^{\hat{\alpha}}$, $\hat{\alpha} <1$, it equals its equilibrium value X=1, though time translational invariance fails. It exhibits for $t-t_w \sim t_w$ aging regime with non-trivial $X=X(t/t_w) \neq 1$, different from mean field.Comment: 55 pages, 9 figures, revte

Singular solutions of the diffusion equation of population genetics

The forward diffusion equation for gene frequency dynamics is solved subject to the condition that the total probability is conserved at all times. This can lead to solutions developing singular spikes (Dirac delta functions) at the gene frequencies 0 and 1. When such spikes appear in solutions they signal gene loss or gene fixation, with the "weight" associated with the spikes corresponding to the probability of loss or fixation. The forward diffusion equation is thus solved for all gene frequencies, namely the absorbing frequencies of 0 and 1 along with the continuous range of gene frequencies on the interval (0; 1) that excludes the frequencies 0 and 1. Previously, the probabilities if the absorbing frequencies 0 and 1 were found by appeal to the backward diffusion equation, while those in the continuous range (0; 1) were found from the forward diffusion equation. Our uni fied approach does not require two separate equations for a complete dynamical treatment of all gene frequencies within a diffusion approximation framework. For cases involving mutation, migration and selection, it is shown that a property of the deterministic part of gene frequency dynamics determines when fixation and loss can occur. It is also shown how solution of the forward equation, at long times, leads to the standard result for the fixation probability

Determining surface magnetization and local magnetic moments with atomic scale resolution

We propose a method to determine the direction of surface magnetization and local magnetic moments on the atomic scale. The method comprises high resolution scanning tunneling microscope experiments in conjunction with first principles simulations of the tunneling current. The potential of the method is demonstrated on a model system, antiferromagnetic Mn overlayers on W(110). We expect that it will ultimately allow to study the detailed changes of magnetic surface structures in the vicinity of dopants or impurities.Comment: Four pages (RevTeX) and five figures (EPS). For related papers see http://cmmp.phys.ucl.ac.uk/~wah

The formation of pitted features on the international simple glass during dynamic experiments at alkaline pH

The forward rate of dissolution of the International Simple Glass (ISG) was determined under alkaline conditions at 40 °C using the Single Pass Flow Through (SPFT) method. Forward rates were consistent with those obtained in the literature for this glass composition. The formation of altered gel layers and surface pits was observed on the surface of glass particles, especially at the very highest pH values, despite the application of high flow rates to prevent the build-up of solubility limiting phases. These features could be attributed to preferential localized dissolution at sites with a higher alkali concentration or from a separate, less durable, vitreous phase. These results may indicate that surface pit and altered gel formation occurs under the forward rate of dissolution as imposed by the SPFT method, particularly for simplified borosilicate glass materials

Specific Heat Exponent for the 3-d Ising Model from a 24-th Order High Temperature Series

We compute high temperature expansions of the 3-d Ising model using a recursive transfer-matrix algorithm and extend the expansion of the free energy to 24th order. Using ID-Pade and ratio methods, we extract the critical exponent of the specific heat to be alpha=0.104(4).Comment: 10 pages, LaTeX with 5 eps-figures using epsf.sty, IASSNS-93/83 and WUB-93-4

A real space renormalization group approach to spin glass dynamics

The slow non-equilibrium dynamics of the Edwards-Anderson spin glass model on a hierarchical lattice is studied by means of a coarse-grained description based on renormalization concepts. We evaluate the isothermal aging properties and show how the occurrence of temperature chaos is connected to a gradual loss of memory when approaching the overlap length. This leads to rejuvenation effects in temperature shift protocols and to rejuvenation--memory effects in temperature cycling procedures with a pattern of behavior parallel to experimental observations.Comment: 4 pages, 4 figure

Tip effects in scanning tunnelling microscopy of atomic-scale magnetic structures

The spin-polarized scanning tunnelling microscope (STM) can in principle resolve not only the electronic, but also the magnetic surface structure. We model recent STM measurements achieving magnetic resolution on the atomic scale by a first-principles method. It is shown that the signature of a specific magnetic or non-magnetic STM tip can unambiguously be identified. It is also established that the model of Tersoff and Hamann would yield an electronic as well as magnetic contrast of the surface which is well below STM resolution.Comment: Four pages (RevTeX) and three figures (EPS). For related papers see http://cmmp.phys.ucl.ac.uk/~wah/index.htm

A Singular Perturbation Analysis for \\Unstable Systems with Convective Nonlinearity

We use a singular perturbation method to study the interface dynamics of a non-conserved order parameter (NCOP) system, of the reaction-diffusion type, for the case where an external bias field or convection is present. We find that this method, developed by Kawasaki, Yalabik and Gunton for the time-dependant Ginzburg-Landau equation and used successfully on other NCOP systems, breaks down for our system when the strength of bias/convection gets large enough.Comment: 5 pages, PostScript forma