Rate theory for correlated processes: Double-jumps in adatom diffusion

We study the rate of activated motion over multiple barriers, in particular the correlated double-jump of an adatom diffusing on a missing-row reconstructed Platinum (110) surface. We develop a Transition Path Theory, showing that the activation energy is given by the minimum-energy trajectory which succeeds in the double-jump. We explicitly calculate this trajectory within an effective-medium molecular dynamics simulation. A cusp in the acceptance region leads to a sqrt{T} prefactor for the activated rate of double-jumps. Theory and numerical results agree

Lu-Hf and Sm-Nd Isotopic Studies of Shergottites and Nakhlites: Implications for Martian Mantle Sources

We present a new Lu-Hf and Sm-Nd isotope systematics study of four enriched shergottites (Zagami, Shergotty, NWA856 and Los Angeles), and three nakhlites (Nakhla, MIL03346 and Yamato 000593) in order to further understand processes occurring during the early differentiation of Mars and the crystallization of its magma ocean. Two fractions of the terrestrial petrological analogue of nakhlites, the Archaean Theo's flow (Ontario, Canada) were also measured. The coupling of Nd and Hf isotopes provide direct insights on the mineralogy of the melt sources. In contrast to Sm/Nd, Lu/Hf ratios can be very large in minerals such as garnet. Selective partial melting of garnet bearing mantle sources can therefore lead to characteristic Lu/Hf signatures that can be recognized with Hf-176/Hf-177Hf ratios

A study of 15N14N isotopic exchange over cobalt molybdenum nitrides

The 14N/15N isotopic exchange pathways over Co3Mo3N, a material of interest as an ammonia synthesis catalyst and for the development of nitrogen transfer reactions, have been investigated. Both the homomolecular and heterolytic exchange processes have been studied, and it has been shown that lattice nitrogen species are exchangeable. The exchange behavior was found to be a strong function of pretreatment with ca. 25% of lattice N atoms being exchanged after 40 min at 600 °C after N2 pretreatment at 700 °C compared to only 6% following similar Ar pretreatment. This observation, for which the potential contribution of adsorbed N species can be discounted, is significant in terms of the application of this material. In the case of the Co6Mo6N phase, regeneration to Co3Mo3N under 15N2 at 600 °C occurs concurrently with 14N15N formation. These observations demonstrate the reactivity of nitrogen in the Co–Mo–N system to be a strong function of pretreatment and worthy of further consideration

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

Quenched bond dilution in two-dimensional Potts models

We report a numerical study of the bond-diluted 2-dimensional Potts model using transfer matrix calculations. For different numbers of states per spin, we show that the critical exponents at the random fixed point are the same as in self-dual random-bond cases. In addition, we determine the multifractal spectrum associated with the scaling dimensions of the moments of the spin-spin correlation function in the cylinder geometry. We show that the behaviour is fully compatible with the one observed in the random bond case, confirming the general picture according to which a unique fixed point describes the critical properties of different classes of disorder: dilution, self-dual binary random-bond, self-dual continuous random bond.Comment: LaTeX file with IOP macros, 29 pages, 14 eps figure

Coupling of the lattice and superlattice deformations and hysteresis in thermal expansion for the quasi one-dimensional conductor TaS3_3

An original interferometer-based setup for measurements of length of needle-like samples is developed, and thermal expansion of o-TaS$_3$ crystals is studied. Below the Peierls transition the temperature hysteresis of length $L$ is observed, the width of the hysteresis loop $\delta L/L$ being up to $5 \cdot 10^{-5}$. The behavior of the loop is anomalous: the length changes so that it is in front of its equilibrium value. The hysteresis loop couples with that of conductivity. The sign and the value of the length hysteresis are consistent with the strain dependence of the charge-density waves (CDW) wave vector. With lowering temperature down to 100 K the CDW elastic modulus grows achieving a value comparable with the lattice Young modulus. Our results could be helpful in consideration of different systems with intrinsic superstructures.Comment: 4 pages, 3 figures. Phys. Rev. Lett., accepted for publicatio

Microscopic Modeling of the Growth of Order in an Alloy: Nucleated and Continuous Ordering

We study the early-stages of ordering in $Cu_3 Au$ using a model Hamiltonian derived from the effective medium theory of cohesion in metals: an approach providing a microscopic description of interatomic interactions in alloys. Our simulations show a crossover from a nucleated growth regime to a region where the ordering does not follow any simple growth laws. This mirrors the experimental observations in $Cu_3 Au$. The kinetics of growth, obtained from the simulations, is in semi-quantitative agreement with experiments. The real-space structures observed in our simulations offer some insight into the nature of early-stage kineticsComment: 13 pages, Revtex, 3 postscript figures in a second file

Coherent states for the hydrogen atom: discrete and continuous spectra

We construct the systems of generalised coherent states for the discrete and continuous spectra of the hydrogen atom. These systems are expressed in elementary functions and are invariant under the $SO(3, 2)$ (discrete spectrum) and $SO(4, 1)$ (continuous spectrum) subgroups of the dynamical symmetry group $SO(4, 2)$ of the hydrogen atom. Both systems of coherent states are particular cases of the kernel of integral operator which interwines irreducible representations of the $SO(4, 2)$ group.Comment: 15 pages, LATEX, minor sign corrections, to appear in J.Phys.

Graphene for spintronics: giant Rashba splitting due to hybridization with Au

Graphene in spintronics has so far primarily meant spin current leads of high performance because the intrinsic spin-orbit coupling of its pi-electrons is very weak. If a large spin-orbit coupling could be created by a proximity effect, the material could also form active elements of a spintronic device such as the Das-Datta spin field-effect transistor, however, metal interfaces often compromise the band dispersion of massless Dirac fermions. Our measurements show that Au intercalation at the graphene-Ni interface creates a giant spin-orbit splitting (~100 meV) in the graphene Dirac cone up to the Fermi energy. Photoelectron spectroscopy reveals hybridization with Au-5d states as the source for the giant spin-orbit splitting. An ab initio model of the system shows a Rashba-split dispersion with the analytically predicted gapless band topology around the Dirac point of graphene and indicates that a sharp graphene-Au interface at equilibrium distance will account for only ~10 meV spin-orbit splitting. The ab initio calculations suggest an enhancement due to Au atoms that get closer to the graphene and do not violate the sublattice symmetry.Comment: 16 pages (3 figures) + supplementary information 16 pages (14 figures

Nonequilibrium molecular dynamics simulation of rapid directional solidification

We present the results of non-equilibrium molecular dynamics simulations for the growth of a solid binary alloy from its liquid phase. The regime of high pulling velocities, $V$, for which there is a progressive transition from solute segregation to solute trapping, is considered. In the segregation regime, we recover the exponential form of the concentration profile within the liquid phase. Solute trapping is shown to settle in progressively as $V$ is increased and our results are in good agreement with the theoretical predictions of Aziz [J. Appl. Phys. {\bf 53}, 1158 (1981)]. In addition, the fluid advection velocity is shown to remain directly proportional to $V$, even at the highest velocities considered here ($V\simeq10$ms$^{-1}$).Comment: Submitted to Phys. Rev.