A Phase-field Model for Computer Simulation of Lamellar Structure Formation in y-TiAI

In the present paper, a phase-field model is developed to simulate the formation and evolution of lamellar microstructure in γ-TiAl alloys. The mechanism of formation of TiAl lamellae proposed by Denquin and Naka is incorporated into the model. The model describes the formation and evolution of the face-centered cubic (fcc) stacking lamellar zone followed by the subsequent appearance and growth of the γ-phase, involving both the chemical composition change by atom transfer and the ordering of the fcc lattice. The thermodynamics of the model system and the interaction between the displacive and diffusional transformations are described by a non-equilibrium free energy formulated as a function of concentration and structural order parameter fields. The long-range elastic interactions, arising from the lattice misfit between the α, fcc (A1) and the various orientation variants of the γ-phase are taken into account by incorporating of the elastic strain energy into the total free energy. Simulation studies based on the model successfully predicted some essential features of the lamellar structure. It is found that the formation and evolution of the lamellar structure are predominantly controlled by the minimization of the elastic energy of the interfaces between the different fcc stacking groups, low-symmetry product phase γ and the high-symmetry α-phase, as well as between the various orientation variants of the product phase.

A species invasion mediated through habitat structure, intraguild predation and parasitism.

With field, laboratory, and modeling approaches, we examined the interplay among habitat structure, intraguild predation (IGP), and parasitism in an ongoing species invasion. Native Gammarus duebeni celticus (Crustacea: Amphipoda) are often, but not always, replaced by the invader Gammarus pulex through differential IGP. The muscle-wasting microsporidian parasite Pleistophora mulleri infects the native but not the invader. We found a highly variable prevalence of P. mulleri in uninvaded rivers, with 0–91% of hosts parasitized per sample. In addition, unparasitized natives dominated fast-flowing riffle patches of river, whereas parasitized individuals dominated slower- flowing, pooled patches. We examined the survivorship of invader and native in single and mixed-species microcosms with high, intermediate, and zero parasite prevalence. G. pulex survivorship was high in all treatments, whereas G. duebeni subsp. celticus survivorship was significantly lower in the presence of the invader. Further, parasitized G. duebeni subsp. celticus experienced near-total elimination. Models of the species replacement process implied that parasite-enhanced IGP would make invasion by G. pulex more likely, regardless of habitat and parasite spatial structure. However, where heterogeneity in parasite prevalence creates a landscape of patches with different susceptibilities to invasion, G. pulex may succeed in cases where invasion would not be possible if patches were equivalent. The different responses of parasitized and unparasitized G. duebeni subsp. celticus to environmental heterogeneity potentially link landscape patterns to the success or failure of the invasion process.

Application of static charge transfer within an ionic-liquid force field and its effect on structure and dynamics

The effects of linear scaling of the atomic charges of a reference potential on the structure, dynamics, and energetics of the ionic liquid 1,3-dimethylimidazolium chloride are investigated. Diffusion coefficients that span over four orders of magnitude are observed between the original model and a scaled model in which the ionic charges are +/- 0.5 e. While the three-dimensional structure of the liquid is less affected, the partial radial distribution functions change markedly-with the positive result that for ionic charges of +/- 0.7 e, an excellent agreement is observed with ab initio molecular dynamics data. Cohesive energy densities calculated from these partial-charge models are also in better agreement with those calculated from the ab initio data. We postulate that ionic-liquid models in which the ionic charges are assumed to be +/- 1 e overestimate the intermolecular attractions between ions, which results in overstructuring, slow dynamics, and increased cohesive energy densities. The use of scaled-charge sets may be of benefit in the simulation of these systems-especially when looking at properties beyond liquid structure-thus providing on alternative to computationally expensive polarisable force fields.

Ionic liquids as solvents for near-infrared emitting lanthanide complexes

It is shown that ionic liquids are promising solvents for near-infrared emitting lanthanide complexes, because ionic liquids are polar non-coordinating solvents that can solubilize lanthanide complexes. Neodymium(III) tosylate, bromide, triflate and sulfonylimide complexes were dissolved in 1-alkyl-3-methylimidazolium ionic liquids that contain the same anion as the neodymium(III) complexes. Near-infrared luminescence spectra of these neodymium(III) salts were measured by direct excitation of the neodymium(III) ion. The absorption spectra show detailed crystal-field fine structure and Judd-Ofelt parameters have been determined. Intense near-infrared luminescence was observed upon ligand excitation for neodymium(III) complexes with 1,10-phenanthroline or beta-diketonate ligands. (C) 2004 Elsevier B.V. All rights reserved.

Thermodynamic properties and atomistic structure of the dry amorphous silica surface from a reactive force field model

A force field model of the Keating type supplemented by rules to break, form, and interchange bonds is applied to investigate thermodynamic and structural properties of the amorphous SiO2 surface. A simulated quench from the liquid phase has been carried out for a silica sample made of 3888 silicon and 7776 oxygen atoms arranged on a slab similar to 40 angstrom thick, periodically repeated along two directions. The quench results into an amorphous sample, exposing two parallel square surfaces of similar to 42 nm(2) area each. Thermal averages computed during the quench allow us to determine the surface thermodynamic properties as a function of temperature. The surface tension turns out to be gamma=310 +/- 20 erg/cm(2) at room temperature and gamma=270 +/- 30 at T=2000 K, in fair agreement with available experimental estimates. The entropy contribution Ts-s to the surface tension is relatively low at all temperatures, representing at most similar to 20% of the surface energy. Almost without exceptions, Si atoms are fourfold coordinated and oxygen atoms are twofold coordinated. Twofold and threefold rings appear only at low concentration and are preferentially found in proximity of the surface. Above the glass temperature T-g=1660 +/- 50 K, the mobility of surface atoms is, as expected, slightly higher than that of bulk atoms. The computation of the height-height correlation function shows that the silica surface is rough in the equilibrium and undercooled liquid phase, becoming smooth below the glass temperature T-g.

Dynamics of nonlinearly coupled magnetic-field-aligned electromagnetic electron-cyclotron waves near the zero-group-dispersion point in magnetized plasmas

The nonlinear coupling between two magnetic-field-aligned electromagnetic electron-cyclotron (EMEC) waves in plasmas is considered. Evaluating the ponderomotive coupling between the EMEC waves and quasistationary plasma density perturbations, a pair of coupled nonlinear Schrodinger equations (CNLSEs) is obtained. The CNLSEs are then used to investigate the occurrence of modulational instability in magnetized plasmas. Waves in the vicinity of the zero-group-dispersion point are considered, so that the group dispersion terms may either bear the same or different signs. It is found that a stable EMEC wave can be destabilized due to its nonlinear interactions with an unstable one, while a pair of unstable EMEC waves yields an increased instability growth rate. Individually stable waves remain stable while interacting with one another. Stationary nonlinear solutions of the coupled equations are presented. The relevance of our investigation to nonlinear phenomena in space plasmas is discussed. (c) 2005 American Institute of Physics.

Coupled Effects of a Perturbation in a Complex Structure Observed with SDO/AIA, SDO/HMI and ROSA/HARDcam

We study properties of intensity fluctuations in NOAA Active Region 11250 observed on 13 July 2011 starting at UT 13:32. Included are data obtained in the EUV bands of the Atmospheric Imaging Assembly on board the Solar Dynamics Observatory (SDO/AIA) as well as nearly simultaneous observations of the chromosphere made, at much higher spatial and temporal resolution, with the Rapid Oscillations in the Solar Atmosphere (ROSA) and Hydrogen-Alpha Rapid Dynamics camera (HARDcam) systems at the Dunn Solar Telescope. A complex structure seen in both the ROSA/HARDcam and SDO data sets comprises a system of loops extending outward from near the boundary of the leading sunspot umbra. It is visible in the ROSA Ca II K and HARDcam Hα images, as well as the SDO 304 Å, 171 Å and 193 Å channels, and it thus couples the chromosphere, transition region and corona. In the ground-based images the loop structure is 4.1 Mm long. Some 17.5 Mm, can be traced in the SDO/AIA data. The chromospheric emissions observed by ROSA and HARDcam appear to occupy the inner, and apparently cooler and lower, quarter of the loop. We compare the intensity fluctuations of two points within the structure. From alignment with SDO/HMI images we identify a point "A" near the loop structure, which sits directly above a bipolar magnetic feature in the photosphere. Point "B" is characteristic of locations within the loops that are visible in both the ROSA/HARDcam and the SDO/AIA data. The intensity traces for point A are quiet during the first part of the data string. At time ~ 19 min they suddenly begin a series of impulsive brightenings. In the 171 Å and 193 Å coronal lines the brightenings are localized impulses in time, but in the transition region line at 304 Å they are more extended in time. The intensity traces in the 304 Å line for point B shows a quasi-periodic signal that changes properties at about 19 min. The wavelet power spectra are characterized by two periodicities. A 6.7 min period extends from the beginning of the series until about 25 minutes, and another signal with period ~3 min starts at about 20 min. The 193 Å power spectrum has a characteristic period of 5 min, before the 20 min transition and a 2.5 min periodicity afterward. In the case of HARDcam Hα data a localized 4 min periodicity can be found until about 7 min, followed by a quiet regime. After ~20 min a 2.3 min periodicity appears. Interestingly a coronal loop visible in the 94 Å line that is centrally located in the AR, running from the leading umbra to the following polarity, at about time 20 min undergoes a strong brightening beginning at the same moment all along 15 Mm of its length. The fact that these different signals all experience a clear-cut change at time about 20 min suggests an underlying organizing mechanism. Given that point A has a direct connection to the photospheric magnetic bipole, we conjecture that the whole extended structure is connected in a complex manner to the underlying magnetic field. The periodicities in these features may favor the wave nature rather than upflows and interpretations will be discussed.