Dynamical properties of Au from tight-binding molecular-dynamics simulations

We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In addition, we performed molecular-dynamics simulations at various temperatures to obtain the temperature dependence of the lattice constant and of the atomic mean-square-displacement, as well as the phonon density-of-states and phonon-dispersion curves at finite temperature. We further tested the transferability of the model to different atomic environments by simulating liquid gold. Whenever possible we compared these results to experimental values.Comment: 7 pages, 9 encapsulated Postscript figures, submitted to Physical Review

Tight-binding study of high-pressure phase transitions in titanium: alpha to omega and beyond

We use a tight-binding total energy method, with parameters determined from a fit to first-principles calculations, to examine the newly discovered gamma phase of titanium. Our parameters were adjusted to accurately describe the alpha Ti-omega Ti phase transition, which is misplaced by density functional calculations. We find a transition from omega Ti to gamma Ti at 102 GPa, in good agreement with the experimental value of 116 GPa. Our results suggest that current density functional calculations will not reproduce the omega Ti-gamma Ti phase transition, but will instead predict a transition from omega Ti to the bcc beta Ti phase.Comment: 3 encapsulated Postscript figures, submitted to Phyical Review Letter

Long-Distance Wind-Dispersal of Spores in a Fungal Plant Pathogen: Estimation of Anisotropic Dispersal Kernels from an Extensive Field Experiment

Given its biological significance, determining the dispersal kernel (i.e., the distribution of dispersal distances) of spore-producing pathogens is essential. Here, we report two field experiments designed to measure disease gradients caused by sexually- and asexually-produced spores of the wind-dispersed banana plant fungus Mycosphaerella fijiensis. Gradients were measured during a single generation and over 272 traps installed up to 1000 m along eight directions radiating from a traceable source of inoculum composed of fungicide-resistant strains. We adjusted several kernels differing in the shape of their tail and tested for two types of anisotropy. Contrasting dispersal kernels were observed between the two types of spores. For sexual spores (ascospores), we characterized both a steep gradient in the first few metres in all directions and rare long-distance dispersal (LDD) events up to 1000 m from the source in two directions. A heavy-tailed kernel best fitted the disease gradient. Although ascospores distributed evenly in all directions, average dispersal distance was greater in two different directions without obvious correlation with wind patterns. For asexual spores (conidia), few dispersal events occurred outside of the source plot. A gradient up to 12.5 m from the source was observed in one direction only. Accordingly, a thin-tailed kernel best fitted the disease gradient, and anisotropy in both density and distance was correlated with averaged daily wind gust. We discuss the validity of our results as well as their implications in terms of disease diffusion and management strategy

Effects of deposition dynamics on epitaxial growth

The dynamic effects, such as the steering and the screening effects during deposition, on an epitaxial growth (Cu/Cu(001)), is studied by kinetic Monte Carlo simulation that incorporates molecular dynamic simulation to rigorously take the interaction of the deposited atom with the substrate atoms into account. We find three characteristic features of the surface morphology developed by grazing angle deposition: (1) enhanced surface roughness, (2) asymmetric mound, and (3) asymmetric slopes of mound sides. Regarding their dependence on both deposition angle and substrate temperature, a reasonable agreement of the simulated results with the previous experimental ones is found. The characteristic growth features by grazing angle deposition are mainly caused by the inhomogeneous deposition flux due to the steering and screening effects, where the steering effects play the major role rather than the screening effects. Newly observed in the present simulation is that the side of mound in each direction is composed of various facets instead of all being in one selected mound angle even if the slope selection is attained, and that the slope selection does not necessarily mean the facet selection.Comment: 9 pages, 10 figure

Pressure Dependence of the Elastic Moduli in Aluminum Rich Al-Li Compounds

I have carried out numerical first principles calculations of the pressure dependence of the elastic moduli for several ordered structures in the Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L1_2 Al_3Li, and an ordered FCC Al_7Li supercell. The calculations were performed using the full potential linear augmented plane wave method (LAPW) to calculate the total energy as a function of strain, after which the data was fit to a polynomial function of the strain to determine the modulus. A procedure for estimating the errors in this process is also given. The predicted equilibrium lattice parameters are slightly smaller than found experimentally, consistent with other LDA calculations. The computed elastic moduli are within approximately 10% of the experimentally measured moduli, provided the calculations are carried out at the experimental lattice constant. The LDA equilibrium shear modulus C11-C12 increases from 59.3 GPa in Al, to 76.0 GPa in Al_7Li, to 106.2 GPa in Al_3Li. The modulus C_44 increases from 38.4 GPa in Al to 46.1 GPa in Al_7Li, then falls to 40.7 GPa in Al_3Li. All of the calculated elastic moduli increase with pressure with the exception of BCC Li, which becomes elastically unstable at about 2 GPa, where C_11-C_12 vanishes.Comment: 17 pages (REVTEX) + 7 postscript figure

Linguistic DNA: Investigating Conceptual Change in Early Modern English Discourse

This article describes the background and premises of the AHRC-funded project, ‘The Linguistic DNA of Modern Western Thought’. We offer an empirical, encyclopaedic approach to historical semantics regarding ‘conceptual history’, i.e. the history of concepts that shape thought, culture and society in a particular period. We relate the project to traditional work in conceptual and semantic history and define our object of study as the discursive concept, a category of meaning encoded linguistically as a cluster of expressions that co-occur in discourse. We describe our principal data source, EEBO-TCP, and introduce our key research interests, namely, the contexts of conceptual change, the semantic structure of lexical fields and the nature of lexicalisation pressure. We outline our computational processes, which build upon the theoretical definition of discursive concepts, to discover the linguistically encoded forms underpinning the discursive concepts we seek to identify in EEBO-TCP. Finally, we share preliminary results via a worked example, exploring the discursive contexts in which paradigmatic terms of key cultural concepts emerge. We consider the extent to which particular genres, discourses and users in the early modern period make paradigms, and examine the extent to which these contexts determine the characteristics of key concepts

Stacking-fault energies for Ag, Cu, and Ni from empirical tight-binding potentials

The intrinsic stacking-fault energies and free energies for Ag, Cu, and Ni are derived from molecular-dynamics simulations using the empirical tight-binding potentials of Cleri and Rosato [Phys. Rev. B 48, 22 (1993)]. While the results show significant deviations from experimental data, the general trend between the elements remains correct. This allows to use the potentials for qualitative comparisons between metals with high and low stacking-fault energies. Moreover, the effect of stacking faults on the local vibrational properties near the fault is examined. It turns out that the stacking fault has the strongest effect on modes in the center of the transverse peak and its effect is localized in a region of approximately eight monolayers around the defect.Comment: 5 pages, 2 figures, accepted for publication in Phys. Rev.