A comparison of the structure of liquid alloys derived from thermodynamic and diffraction studies

A significant amount of research on the thermodynamic properties of molten alloys is undertaken for obtaining insights into their structure . The partial and integral molar enthalpies, entropies and volumes of mixing provide some general information on the nature and strength of atomic bonds and the distribution of atoms. However, until recently it has been difficult to derive specific quantitative information because the excess entropy of mixing contains configurational , vibrational , electronic , and sometimes magnetic contributions which cannot be easily separated.

Crystallization and preliminary X-ray diffraction studies of sortase A from Streptococcus pneumoniae

Sortases are cell-membrane-anchored cysteine transpeptidases that are essential for the assembly and anchoring of cell-surface adhesins in Gram-positive bacteria. Thus, they play critical roles in virulence, infection and colonization by pathogens. Sortases have been classified into four types based on their primary sequence and the target-protein motifs that they recognize. All Gram-positive bacteria express a class A housekeeping sortase (SrtA). Sortase A from Streptococcus pneumoniae (NP_358691) has been crystallized in two crystal forms. Diamond-shaped crystals of Delta N(59)SrtA diffracted to 4.0 angstrom resolution and belonged to a tetragonal system with unit-cell parameters a = b = 122.8, c = 86.5 angstrom, alpha = beta = gamma = 90 degrees, while rod-shaped crystals of Delta N(81)SrtA diffracted to 2.91 angstrom resolution and belonged to the monoclinic space group P2(1) with unit-cell parameters a = 66.8, b = 103.47, c = 74.79 angstrom, alpha = gamma = 90, beta = 115.65 degrees. The Matthews coefficient (V(M) = 2.77 angstrom(3) Da(-1)) with similar to 56% solvent content suggested the presence of four molecules in the asymmetric unit for Delta N(81)SrtA. Also, a multi-copy search using a monomer as a probe in the molecular-replacement method resulted in the successful location of four sortase molecules in the asymmetric unit, with statistics R = 41.61, R(free) = 46.44, correlation coefficient (CC) = 64.31, CC(free) = 57.67.

Anisotropic electrical transport property in La4BaCu5O13+δ and La4BaCu4NiO13+δ epitaxial thin films

Epitaxial films of La4BaCu5O13+δ and La4BaCu4NiO13+δ oxides are grown with a-b plane parallel to (100) of LaAlO3 and SrTiO3 by pulsed-laser deposition. The conductivity measurements performed along the c direction using LaNiO3 as the electrode show metallic behavior whereas they show semiconducting behavior in the a-b plane. Anisotropic transport property of these thin films is explained on the basis of nearly 180° connected Cu–O–Cu chains with an average Cu–O distance of 1.94 Å along the c direction and nearly 180° and 90° connected Cu–O–Cu chains in the a-b plane with short and long Cu–O distances ranging from 1.863 to 2.303 Å. YBa2Cu3O7−x has been grown along (00l) on La4BaCu5O13+δ and shows a Tc of 88 K.

Optical diffraction of second-harmonic signals in the LiBO2-Nb2O5 glasses induced by self-organized LiNbO3 crystallites

The nanocrystallites ( ≈ 3 nm) of LiNbO3, evolved in the (100−x)LiBO2-xNb2O5 (5x20, in molar ratio) glass system exhibited intense second-harmonic signals in transmission mode when exposed to infrared (IR) light at λ = 1064 nm. The second-harmonic waves were found to undergo optical diffraction which was attributed to the presence of self-organized submicrometer-sized LiNbO3 crystallites that were grown within the glass matrix along the parallel damage fringes created by the IR laser radiation. Micro-Raman studies carried out on the laser-irradiated samples confirmed the self-organized crystallites to be LiNbO3.

Structural, thermal, and electrical properties of CrSi2

Stoichiometric CrSi2 was prepared by arc melting and compacted by uniaxial hot pressing for property measurements. The crystal structure of CrSi2 was investigated using the powder x-ray diffraction method. From the Rietveld refinement, the lattice parameters were found to be a = 4.427 57 (7) and c = 6.368 04 (11) Å, respectively. The thermal expansion measurement revealed an anisotropic expansion in the temperature range from room temperature 800 K with αa = 14.58×10−6/K, αc = 7.51×10−6/K, and αV = 12.05×10−6/K. The volumetric thermal expansion coefficient shows an anomalous decrease in the temperature range of 450–600 K. The measured electrical resistivity ρ and thermoelectric power S have similar trends with a maxima around 550 K. Thermal conductivity measurements show a monotonic decrease with increasing temperature from a room temperature value of 10 W m−1 K−1. The ZT values increase with temperature and have a maximum value of 0.18 in the temperature range studied. An analysis of the electronic band structure is provided.

Anisotropic electrical transport properties of poly(methyl methacrylate) infiltrated aligned carbon nanotube mats

We report the electrical anisotropic transport properties of poly(methyl methacrylate) infiltrated aligned carbon nanotube mats. The anisotropy in the resistivity increases with decreasing temperature and the conduction mechanism in the parallel and perpendicular direction is different. Magnetoresistance (MR) studies also suggest anisotropic behavior of the infiltrated mats. Though MR is negative, an upturn is observed when the magnetic field is increased. This is due to the interplay of electron weak localization and electron-electron interactions mechanisms. Overall, infiltrated carbon nanotube mat is a good candidate for anisotropically conductive polymer composite and a simple fabrication method has been reported. (C) 2012 American Institute of Physics. [doi: 10.1063/1.3675873]

Contact instabilities of anisotropic and inhomogeneous soft elastic films

Anisotropy plays important roles in various biological phenomena such as adhesion of geckos and grasshoppers enabled by the attachment pods having hierarchical structures like thin longitudinal setae connected with threads mimicked by anisotropic films. We study the contact instability of a transversely isotropic thin elastic film when it comes in contact proximity of another surface. In the present study we investigate the contact stability of a thin incompressible transversely isotropic film by performing linear stability analysis. Based on the linear stability analysis, we show that an approaching contactor renders the film unstable. The critical wavelength of the instability is a function of the total film thickness and the ratio of the Young's modulus in the longitudinal direction and the shear modulus in the plane containing the longitudinal axis. We also analyze the stability of a thin gradient film that is elastically inhomogeneous across its thickness. Compared to a homogeneous elastic film, it becomes unstable with a longer wavelength when the film becomes softer in going from the surface to the substrate.

Study of Low Temperature Magnetic Properties of a Single Chain Magnet with Alternate Isotropic and Non-collinear Anisotropic Units

Here we study thermodynamic properties of an important class of single-chain magnets (SCMs), where alternate units are isotropic and anisotropic with anisotropy axes being non-collinear. This class of SCMs shows slow relaxation at low temperatures which results from the interplay of two different relaxation mechanisms, namely dynamical and thermal. Here anisotropy is assumed to be large and negative, as a result, anisotropic units behave like canted spins at low temperatures; but even then simple Ising-type model does not capture the essential physics of the system due to quantum mechanical nature of the isotropic units. We here show how statistical behavior of this class of SCMs can be studied using a transfer matrix (TM) method. We also, for the first time, discuss in detail how weak inter-chain interactions can be treated by a TM method. The finite size effect is also discussed which becomes important for low temperature dynamics. At the end of this paper, we apply this technique to study a real helical chain magnet.

High-pressure synchrotron x-ray diffraction study of RMnO3 (R=Eu, Gd, Tb and Dy) upto 50 GPa

We have carried out synchrotron based high-pressure x-ray diffraction study of orthorhombic EuMnO3, GdMnO3, TbMnO3 and DyMnO3 up to 54.4, 41.6, 47.0 and 50.2 GPa, respectively. The diffraction peaks of all the four manganites shift monotonically to higher diffraction angles and the crystals retain the orthorhombic structure till the highest pressure. We have fitted the observed volume versus pressure data with the Birch-Murnaghan equation of state and determined the bulk modulus to be 185 +/- 6 GPa, 190 +/- 16 GPa, 188 +/- 9 GPa and 192 +/- 8 GPa for EuMnO3, GdMnO3, TbMnO3 and DyMnO3, respectively. The bulk modulus of EuMnO3 is comparable to other manganites, in contrast to theoretical predictions.

Angular amplification by a diffraction grating for chiro-optical measurements

The angles at which a light beam gets diffracted by a grating depend strongly on the direction of incidence for diffraction angles close to a right angle. Accordingly, it is possible to amplify small beam deflections by placing a grating at an optimal orientation to the light path. We use this principle to amplify small beam deviations arising out of a light beam refracting at the interface of an optically active medium, and demonstrate a new technique of enhancing the limit of detection of chiro-optical measurements. (C) 2012 Optical Society of America

Severe diffraction anisotropy, rotational pseudosymmetry and twinning complicate the refinement of a pentameric coiled-coil structure of NSP4 of rotavirus

The crystal structure of the region spanning residues 95-146 of the rotavirus nonstructural protein NSP4 from the asymptomatic human strain ST3 was determined at a resolution of 2.5 angstrom. Severe diffraction anisotropy, rotational pseudo-symmetry and twinning complicated the refinement of this structure. A systematic explanation confirming the crystal pathologies and describing how the structure was successfully refined is given in this report.

Understanding the Magnetization Reversal in Six-Fold Anisotropic Hexagonal Networks

Isolated magnetic nanowires have been studied extensively and the magnetization reversal mechanism is well understood in these systems. But when these nanowires are joined together in different architectures, they behave differently and can give novel properties. Using this approach, one can engineer the network architectures to get artificial anisotropy. Here, we report six-fold anisotropy by joining the magnetic nanowires into hexagonal network. For this study, we also benchmark the widely used micromagnetic packages: OOMMF, Nmag, and LLG-simulator. Further, we propose a local hysteresis method by post processing the spatial magnetization information. With this approach we obtained the hysteresis of nanowires to understand the six-fold anisotropy and the reversal mechanism within the hexagonal networks.

Ex Situ X-ray Diffraction, X-ray Absorption Near Edge Structure, Electron Spin Resonance, and Transmission Electron Microscopy Study of the Hydrothermal Crystallization of Vanadium Oxide Nanotubes: An Insight into the Mechanism of Formation

The nucleation and growth of vanadium oxide nanotubes (VOx-NT) have been followed by a combination of numerous ex situ techniques. long the hydrothermal process. Intermediate solid phases extracted at different reaction times have been characterized by powder X-ray diffraction, scanning and transmission electron microscopy, electron spin resonance, and V-K edge :X-ray absorption near-edge structure spectroscopy. The supernatant vanadate solutions extracted during the hydrothermal treatment have been studied by liquid V-51 NMR and flame. spectroscopy. For short durations of the hydrothermal synthesis, the initial V2O5-surfactant intercalate. is progressively transformed into VOx-NT whose crystallization starts to be detected after a hydrothermal treatment of 24 h. Upon heating from 24 h to 7 days, VOx-NT are obtained in larger amount and with an improved crystallinity. The detection of soluble amines and cyclic metavanadate V4O12](4-) in the supernatant solution along the hydrothermal process suggests that VOx-NT result from a dissolution precipitation mechanism. Metavanadate species V4O12](4-) could behave as molecular precursors in the polymerization reactions leading to VOx-NT.

Directional grain growth from anisotropic kinetic roughening of grain boundaries in sheared colloidal crystals

The fabrication of functional materials via grain growth engineering implicitly relies on altering the mobilities of grain boundaries (GBs) by applying external fields. Although computer simulations have alluded to kinetic roughening as a potential mechanism for modifying GB mobilities, its implications for grain growth have remained largely unexplored owing to difficulties in bridging the widely separated length and time scales. Here, by imaging GB particle dynamics as well as grain network evolution under shear, we present direct evidence for kinetic roughening of GBs and unravel its connection to grain growth in driven colloidal polycrystals. The capillary fluctuation method allows us to quantitatively extract shear-dependent effective mobilities. Remarkably, our experiments reveal that for sufficiently large strains, GBs with normals parallel to shear undergo preferential kinetic roughening, resulting in anisotropic enhancement of effective mobilities and hence directional grain growth. Single-particle level analysis shows that the mobility anisotropy emerges from strain-induced directional enhancement of activated particle hops normal to the GB plane. We expect our results to influence materials fabrication strategies for atomic and block copolymeric polycrystals as well.