Monte Carlo Study of Short-Range Order and Displacement Effects in Disordered CuAu

The correlation between local chemical environment and atomic displacements in disordered CuAu alloy has been studied using Monte Carlo simulations based on the effective medium theory (EMT) of metallic cohesion. These simulations correctly reproduce the chemically-specific nearest-neighbor distances in the random alloy across the entire Cu\$_x\$Au\$_{1-x}\$ concentration range. In the random equiatomic CuAu alloy, the chemically specific pair distances depend strongly on the local atomic environment (i.e. fraction of like/unlike nearest neighbors). In CuAu alloy with short-range order, the relationship between local environment and displacements remains qualitatively similar. However the increase in short-range order causes the average Cu-Au distance to decrease below the average Cu-Cu distance, as it does in the ordered CuAuI phase. Many of these trends can be understood qualitatively from the different neutral sphere radii and compressibilities of the Cu and Au atoms.Comment: 9 pages, 5 figures, 2 table

Simulations of energetic beam deposition: from picoseconds to seconds

We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single deposition event. We have implemented the method using the effective medium theory as a model potential for the atomic interactions, and present simulations for Ag/Ag(111) and Pt/Pt(111) for incoming energies up to 35 eV. The method is capable of following the growth of several monolayers at realistic growth rates of 1 monolayer per second, correctly accounting for both energy-induced atomic mobility and thermal surface diffusion. We find that the energy influences island and step densities and can induce layer-by-layer growth. We find an optimal energy for layer-by-layer growth (25 eV for Ag), which correlates with where the net impact-induced downward interlayer transport is at a maximum. A high step density is needed for energy induced layer-by-layer growth, hence the effect dies away at increased temperatures, where thermal surface diffusion reduces the step density. As part of the development of the method, we present molecular dynamics simulations of single atom-surface collisions on flat parts of the surface and near straight steps, we identify microscopic mechanisms by which the energy influences the growth, and we discuss the nature of the energy-induced atomic mobility

Critical behavior of loops and biconnected clusters on fractals of dimension d < 2

We solve the O(n) model, defined in terms of self- and mutually avoiding loops coexisting with voids, on a 3-simplex fractal lattice, using an exact real space renormalization group technique. As the density of voids is decreased, the model shows a critical point, and for even lower densities of voids, there is a dense phase showing power-law correlations, with critical exponents that depend on n, but are independent of density. At n=-2 on the dilute branch, a trivalent vertex defect acts as a marginal perturbation. We define a model of biconnected clusters which allows for a finite density of such vertices. As n is varied, we get a line of critical points of this generalized model, emanating from the point of marginality in the original loop model. We also study another perturbation of adding local bending rigidity to the loop model, and find that it does not affect the universality class.Comment: 14 pages,10 figure

Oxygen Isotope Measurements of a Rare Murchison Type A CAI and Its Rim

Ca-, Al-rich inclusions (CAIs) from CV chondrites commonly show oxygen isotope heterogeneity among different mineral phases within individual inclusions reflecting the complex history of CAIs in both the solar nebula and/or parent bodies. The degree of isotopic exchange is typically mineral-specific, yielding O-16-rich spinel, hibonite and pyroxene and O-16-depleted melilite and anorthite. Recent work demonstrated large and systematic variations in oxygen isotope composition within the margin and Wark-Lovering rim of an Allende Type A CAI. These variations suggest that some CV CAIs formed from several oxygen reservoirs and may reflect transport between distinct regions of the solar nebula or varying gas composition near the proto-Sun. Oxygen isotope compositions of CAIs from other, less-altered chondrites show less intra-CAI variability and 16O-rich compositions. The record of intra-CAI oxygen isotope variability in CM chondrites, which commonly show evidence for low-temperature aqueous alteration, is less clear, in part because the most common CAIs found in CM chondrites are mineralogically simple (hibonite +/- spinel or spinel +/- pyroxene) and are composed of minerals less susceptible to O-isotopic exchange. No measurements of the oxygen isotope compositions of rims on CAIs in CM chondrites have been reported. Here, we present oxygen isotope data from a rare, Type A CAI from the Murchison meteorite, MUM-1. The data were collected from melilite, hibonite, perovskite and spinel in a traverse into the interior of the CAI and from pyroxene, melilite, anorthite, and spinel in the Wark-Lovering rim. Our objectives were to (1) document any evidence for intra-CAI oxygen isotope variability; (2) determine the isotopic composition of the rim minerals and compare their composition(s) to the CAI interior; and (3) compare the MUM-1 data to oxygen isotope zoning profiles measured from CAIs in other chondrites

Phase diagram and critical exponents of a Potts gauge glass

The two-dimensional q-state Potts model is subjected to a Z_q symmetric disorder that allows for the existence of a Nishimori line. At q=2, this model coincides with the +/- J random-bond Ising model. For q>2, apart from the usual pure and zero-temperature fixed points, the ferro/paramagnetic phase boundary is controlled by two critical fixed points: a weak disorder point, whose universality class is that of the ferromagnetic bond-disordered Potts model, and a strong disorder point which generalizes the usual Nishimori point. We numerically study the case q=3, tracing out the phase diagram and precisely determining the critical exponents. The universality class of the Nishimori point is inconsistent with percolation on Potts clusters.Comment: Latex, 7 pages, 3 figures, v2: 1 reference adde

Nishimori point in the 2D +/- J random-bond Ising model

We study the universality class of the Nishimori point in the 2D +/- J random-bond Ising model by means of the numerical transfer-matrix method. Using the domain-wall free-energy, we locate the position of the fixed point along the Nishimori line at the critical concentration value p_c = 0.1094 +/- 0.0002 and estimate nu = 1.33 +/- 0.03. Then, we obtain the exponents for the moments of the spin-spin correlation functions as well as the value for the central charge c = 0.464 +/- 0.004. The main qualitative result is the fact that percolation is now excluded as a candidate for describing the universality class of this fixed point.Comment: 4 pages REVTeX, 3 PostScript figures; final version to appear in Phys. Rev. Lett.; several small changes and extended explanation

A Transfer Matrix for the Backbone Exponent of Two-Dimensional Percolation

Rephrasing the backbone of two-dimensional percolation as a monochromatic path crossing problem, we investigate the latter by a transfer matrix approach. Conformal invariance links the backbone dimension D_b to the highest eigenvalue of the transfer matrix T, and we obtain the result D_b=1.6431 \pm 0.0006. For a strip of width L, T is roughly of size 2^{3^L}, but we manage to reduce it to \sim L!. We find that the value of D_b is stable with respect to inclusion of additional ``blobs'' tangent to the backbone in a finite number of points.Comment: 19 page

On inversions and Doob hh-transforms of linear diffusions

Let $X$ be a regular linear diffusion whose state space is an open interval $E\subseteq\mathbb{R}$. We consider a diffusion $X^*$ which probability law is obtained as a Doob $h$-transform of the law of $X$, where $h$ is a positive harmonic function for the infinitesimal generator of $X$ on $E$. This is the dual of $X$ with respect to $h(x)m(dx)$ where $m(dx)$ is the speed measure of $X$. Examples include the case where $X^*$ is $X$ conditioned to stay above some fixed level. We provide a construction of $X^*$ as a deterministic inversion of $X$, time changed with some random clock. The study involves the construction of some inversions which generalize the Euclidean inversions. Brownian motion with drift and Bessel processes are considered in details.Comment: 19 page

Mechanical properties and formation mechanisms of a wire of single gold atoms

A scanning tunneling microscope (STM) supplemented with a force sensor is used to study the mechanical properties of a novel metallic nanostructure: a freely suspended chain of single gold atoms. We find that the bond strength of the nanowire is about twice that of a bulk metallic bond. We perform ab initio calculations of the force at chain fracture and compare quantitatively with experimental measurements. The observed mechanical failure and nanoelastic processes involved during atomic wire fabrication are investigated using molecular dynamics (MD) simulations, and we find that the total effective stiffness of the nanostructure is strongly affected by the detailed local atomic arrangement at the chain bases.Comment: To be published in Phys. Rev. Lett. 4 pages with 3 figure

Boundary conformal field theories and loop models

We propose a systematic method to extract conformal loop models for rational conformal field theories (CFT). Method is based on defining an ADE model for boundary primary operators by using the fusion matrices of these operators as adjacency matrices. These loop models respect the conformal boundary conditions. We discuss the loop models that can be extracted by this method for minimal CFTs and then we will give dilute O(n) loop models on the square lattice as examples for these loop models. We give also some proposals for WZW SU(2) models.Comment: 23 Pages, major changes! title change