Phase field theory of interfaces and crystal nucleation in a eutectic system of fcc structure: I. Transitions in the one-phase liquid region

The published version of this Article can be accessed from the link below - Copyright @ 2007 American Institute of PhysicsThe phase field theory (PFT) has been applied to predict equilibrium interfacial properties and nucleation barrier in the binary eutectic system Ag-Cu using double well and interpolation functions deduced from a Ginzburg-Landau expansion that considers fcc (face centered cubic) crystal symmetries. The temperature and composition dependent free energies of the liquid and solid phases are taken from CALculation of PHAse Diagrams-type calculations. The model parameters of PFT are fixed so as to recover an interface thickness of approximately 1 nm from molecular dynamics simulations and the interfacial free energies from the experimental dihedral angles available for the pure components. A nontrivial temperature and composition dependence for the equilibrium interfacial free energy is observed. Mapping the possible nucleation pathways, we find that the Ag and Cu rich critical fluctuations compete against each other in the neighborhood of the eutectic composition. The Tolman length is positive and shows a maximum as a function of undercooling. The PFT predictions for the critical undercooling are found to be consistent with experimental results. These results support the view that heterogeneous nucleation took place in the undercooling experiments available at present. We also present calculations using the classical droplet model classical nucleation theory (CNT) and a phenomenological diffuse interface theory (DIT). While the predictions of the CNT with a purely entropic interfacial free energy underestimate the critical undercooling, the DIT results appear to be in a reasonable agreement with the PFT predictions.This work has been supported by the Hungarian Academy of Sciences under Contract No. OTKA-K-62588 and by the ESA PECS Contract Nos. 98005, 98021, and 98043

The Influence of Halide Substituents on the Structural and Magnetic Properties of Fe6_{6}Dy3_{3} Rings

We report the synthesis and magnetic properties of three new nine-membered Fe(III)-Dy(III) cyclic coordination clusters (CCCs), with a core motif of [Fe$_{6}$Dy$_{3}$(μ-OMe)$_{9}$(vanox)$_{6}$(X-benz)$_{6}$] where the benzoate ligands are substituted in the para-position with X = F (1), Cl (2), Br (3). Single crystal X-ray diffraction structure analyses show that for the smaller fluorine or chlorine substituents the resulting structures exhibit an isostructural Fe$_{6}$Dy$_{3}$ core, whilst the 4-bromobenzoate ligand leads to structural distortions which affect the dynamic magnetic behavior. The magnetic susceptibility and magnetization of 1-3 were investigated and show similar behavior in the dc (direct current) magnetic data. Additional ac (alternating current) magnetic measurements show that all compounds exhibit frequency-dependent and temperature-dependent signals in the in-phase and out-of-phase component of the susceptibility and can therefore be described as field-induced SMMs. The fluoro-substituted benzoate cluster 1 shows a magnetic behavior closely similar to that of the corresponding unsubstituted Fe$_{6}$Dy$_{3}$ cluster, with U$_{eff}$ = 21.3 K within the Orbach process. By increasing the size of the substituent toward 4-chlorobenzoate within 2, an increase of the energy barrier to U$_{eff}$ = 36.1 K was observed. While the energy barrier becomes higher from 1 to 2, highlighting that the introduction of different substituents on the benzoate ligand in the para-position has an impact on the magnetic properties, cluster 3 shows a significantly different SMM behavior where U$_{eff}$ is reduced in the Orbach regime to only 4.9 K

Identifying spin-triplet pairing in spin-orbit coupled multi-band superconductors

We investigate the combined effect of Hund's and spin-orbit (SO) coupling on superconductivity in multi-orbital systems. Hund's interaction leads to orbital-singlet spin-triplet superconductivity, where the Cooper pair wave function is antisymmetric under the exchange of two orbitals. We identify three d-vectors describing even-parity orbital-singlet spin-triplet pairings among t2g-orbitals, and find that the three d-vectors are mutually orthogonal to each other. SO coupling further assists pair formation, pins the orientation of the d-vector triad, and induces spin-singlet pairings with a relative phase difference of \pi/2. In the band basis the pseudospin d-vectors are aligned along the z-axis and correspond to momentum-dependent inter- and intra-band pairings. We discuss quasiparticle dispersion, magnetic response, collective modes, and experimental consequences in light of the superconductor Sr2RuO4.Comment: 6 pages, 5 figure

Magnetic field structure at the diamagnetic cavity boundary (Numerical simulations)

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/95513/1/grl13492.pd

Synthetic Mudscapes: Human Interventions in Deltaic Land Building

In order to defend infrastructure, economy, and settlement in Southeast Louisiana, we must construct new land to mitigate increasing risk. Links between urban environments and economic drivers have constrained the dynamic delta landscape for generations, now threatening to undermine the ecological fitness of the entire region. Static methods of measuring, controlling, and valuing land fail in an environment that is constantly in flux; change and indeterminacy are denied by traditional inhabitation. Multiple land building practices reintroduce deltaic fluctuation and strategic deposition of fertile material to form the foundations of a multi-layered defence strategy. Manufactured marshlands reduce exposure to storm surge further inland. Virtual monitoring and communication networks inform design decisions and land use becomes determined by its ecological health. Mudscapes at the threshold of land and water place new value on former wastelands. The social, economic, and ecological evolution of the region are defended by an expanded web of growing land

Tunable dipolar magnetism in high-spin molecular clusters

We report on the Fe17 high-spin molecular cluster and show that this system is an exemplification of nanostructured dipolar magnetism. Each Fe17 molecule, with spin S=35/2 and axial anisotropy as small as D=-0.02K, is the magnetic unit that can be chemically arranged in different packing crystals whilst preserving both spin ground-state and anisotropy. For every configuration, molecular spins are correlated only by dipolar interactions. The ensuing interplay between dipolar energy and anisotropy gives rise to macroscopic behaviors ranging from superparamagnetism to long-range magnetic order at temperatures below 1K.Comment: Replaced with version accepted for publication in Physical Review Letter

Concentration and localization of zinc during seed development and germination in wheat

In a field experiment, the effect of foliar Zn applications on the concentration of Zn in seeds of a bread wheat cultivar (Triticum aestivum L. cv. Balatilla) was studied during different stages of seed development. In addition, a staining method using dithizone (DTZ: diphenyl thiocarbazone) was applied to (1) study the localization of Zn in seeds, (2) follow the remobilization of Zn during germination, and (3) develop a rapid visual Zn screening method for seed and flour samples. In all seed development stages, foliar Zn treatments were effective in increasing seed Zn concentration. The highest Zn concentration in the seeds was found in the first stage of seed development (around the early milk stage); after this, seed Zn concentration gradually decreased until maturity. When reacting with Zn, DTZ forms a redcolored complex. The DTZ staining of seed samples revealed that Zn is predominantly located in the embryo and aleurone parts of the seeds. After 36 h of germination, the coleoptile and roots that emerged from seeds showed very intensive red color formation and had Zn concentrations up to 200 mg kg1, indicating a substantial remobilization of Zn from seed pools into the developing roots (radicle) and coleoptile. The DTZ staining method seems to be useful in ranking flour samples for their Zn concentrations. There was a close relationship between the seed Zn concentrations and spectral absorbance of the methanol extracts of the flour samples stained with DTZ. The results suggest that (1) accumulation of Zn in seeds is particularly high during early seed development, (2) Zn is concentrated in the embryo and aleurone parts, and (3) the DTZ staining method can be used as a rapid, semiquantitative method to estimate Zn concentrations of flour and seed samples and to screen genotypes for their Zn concentrations in seeds

Competition between disorder and exchange splitting in superconducting ZrZn_2

We propose a simple picture for the occurrence of superconductivity and the pressure dependence of the superconducting critical temperature, T_{SC}, in ZrZn_2. According to our hypothesis the pairing potential is independent of pressure, but the exchange splitting, E_{xc}, leads to a pressure dependence in the (spin dependent) density of states at the Fermi level, D_\sigma(\epsilon_F). Assuming p-wave pairing T_{SC} is dependent on D_\sigma(\epsilon_F) which ensures that, in the absence of non-magnetic impurities, T_{SC} decreases as pressure is applied until it reaches a minimum in the paramagnetic state. Disorder reduces this minimum to zero, this gives the illusion that the superconductivity disappears at the same pressure as ferromagnetism does.Comment: 7 pages, 4 figures, submitted to J. Phys. Cond. Ma

Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals

We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials. In this approach the local exchange-correlation portion of electron-electron interaction is excluded from self consistent LDA calculations for strongly correlated electronic shells, e.g. d-states of transition metal compounds. Then the corresponding double counting term in LDA+DMFT Hamiltonian is consistently set in the local Hartree (fully localized limit - FLL) form of the Hubbard model interaction term. We present the results of extensive LDA'+DMFT calculations of densities of states, spectral densities and optical conductivity for most typical representatives of two wide classes of strongly correlated systems in paramagnetic phase: charge transfer insulators (MnO, CoO and NiO) and strongly correlated metals (SrVO3 and Sr2RuO4). It is shown that for NiO and CoO systems LDA'+DMFT qualitatively improves the conventional LDA+DMFT results with FLL type of double counting, where CoO and NiO were obtained to be metals. We also include in our calculations transition metal 4s-states located near the Fermi level missed in previous LDA+DMFT studies of these monooxides. General agreement with optical and X-ray experiments is obtained. For strongly correlated metals LDA$^\prime$+DMFT results agree well with earlier LDA+DMFT calculations and existing experiments. However, in general LDA'+DMFT results give better quantitative agreement with experimental data for band gap sizes and oxygen states positions, as compared to the conventional LDA+DMFT.Comment: 13 pages, 11 figures, 1 table. In v2 there some additional clarifications are include