Spin-orbital ordering and mesoscopic phase separation in the double perovskite Ca2FeReO6

Neutron powder diffraction measurements on Ca2FeReO6 reveal that this double perovskite orders ferrimagnetically and shows anomalous lattice parameter behavior below T-C=521 K. Below similar to300 K and similar to160 K we observe that the high-T monoclinic crystal structure separates into two and three monoclinic phases, respectively. A magnetic field suppresses the additional phases at low T in favor of the highest-T phase. These manifestations of the orbital degree of freedom of Re 5d electrons indicate that these electrons are strongly correlated and the title compound is a Mott insulator, with competing spin-orbitally ordered states.

Lead Stereochemistry in Incommensurate Ferroelectric Perovskites and in Incommensurate Lead Monoxide

We have performed Rietveld refinements on neutron and synchrotron diffraction patterns and density functional calculations on various ferroelectric lead perovskites and on α lead monoxide (litharge). These structural data have allowed to shed some light on lead stereochemistry in these compounds. In particular, we discuss the changing in the lead behaviour between the paraelectric cubic phases and the low temperature anti or ferroelectric phases in Pb2CoWO6 and Pb2MgTeO6 (both incommensurate), in Pb2MgWO6 (antiferroelectric) and in PbMg1/3Nb2/3O3 (relaxor). The possible phase transition mechanisms are reviewed and the bonds are compared to those in the aperiodic structure of α-lead monoxide.

Magnetic order of the hexagonal rare-earth manganite Dy(0.5)Y(0.5)MnO(3)

Hexagonal Dy(0.5)Y(0.5)MnO(3), a multiferroic rare-earth manganite with geometrically frustrated antiferromagnetism, has been investigated with single-crystal neutron diffraction measurements. Below 3.4 K magnetic order is observed on both the Mn (antiferromagnetic) and Dy (ferrimagnetic) sublattices that is identical to that of undiluted hexagonal DyMnO(3) at low temperature. The Mn moments undergo a spin reorientation transition between 3.4 K and 10 K, with antiferromagnetic order of the Mn sublattice persisting up to 70 K; the antiferromagnetic order in this phase is distinct from that observed in undiluted (h) DyMnO(3), yielding a qualitatively new phase diagram not seen in other hexagonal rare-earth manganites. A magnetic field applied parallel to the crystallographic c axis will drive a transition from the antiferromagnetic phase into the low-temperature ferrimagnetic phase with little hysteresis.

Cold model study of local liquid holdup in the dropping zone using x-ray

It is important to know and to quantify the liquid holdups both dynamic and static at local levels as it will lead to understand various blast furnace phenomena properly such as slag/metal.gas.solid reactions, gas flow behaviour and interfacial area between the gas/solid/liquid. In the present study, considering the importance of local liquid holdup and non-availability of holdup data in these systems, an attempt has been made to quantify the local holdups in the dropping and around raceway zones in a cold model study using a non-wetting packing for liquid. In order to quantify the liquid holdups at microscopic level, a previously developed technique, X-ray radiography, has been used. It is observed that the liquid flows in preferred paths or channels which carry droplets/rivulets. It has been found that local holdup in some regions of the packed bed is much higher than average at a particular flow rate and this can have important consequences for the correct modelling of such systems.

Activities of indium in solid solutions of Cu+In, Au+In and Cu+Au+In alloys

Thin foils of Cu, Au and Cu + Au alloys embedded in indium sesquioxide were equilibrated with controlled streams of CO-CO2 mixtures. The equilibrium concentrations of indium in the foils were determined by neutron activation analysis. The corresponding chemical potentials of indium were calculated from the standard free energies of formation of carbon monoxide, carbon dioxide, and indium oxide. It was found that the size difference between the solute and the solvent does not make significant contributions to the solute—solute interaction energy in the α-phase. The chemical potential of indium at one at.% concentration is 8.6 Kcals more negative in gold than in copper at 900°K. The variation of this chemical potential with alloy composition in Cu + Au system was in good agreement with Alcock and Richardson's quasichemical equation. The agreement is strengthened by the accurate knowledge of the co-ordination number in these substitutional solid solutions from X-ray diffraction studies.

Crystal-field interaction in the pyrochlore magnet Ho2Ti2O7

Neutron time-of-flight spectroscopy has been employed to study the crystal-field interaction in the pyrochlore titanate Ho2Ti2O7. The crystal-field parameters and corresponding energy-level scheme have been determined from a profile fit to the observed neutron spectra. The ground state is a well separated Eg doublet with a strong Ising-like anisotropy, which can give rise to frustration in the pyrochlore lattice. Using the crystal-field parameters determined for the Ho compound as an estimate of the crystal-field potential in other pyrochlore magnets, we also find the Ising type behavior for Dy. In contrast, the almost planar anisotropy found for Er and Yb prevents frustration, because of the continuous range of possible spin orientations in this case.

General classical theory of spinning particles in a meson field

An exact classical theory of the motion of a point dipole in a meson field is given which takes into account the effects of the reaction of the emitted meson field. The meson field is characterized by a constant $\chi =\mu /\hslash $ of the dimensions of a reciprocal length, $\mu $ being the meson mass, and as $\chi \rightarrow $ 0 the theory of this paper goes over continuously into the theory of the preceding paper for the motion of a spinning particle in a Maxwell field. The mass of the particle and the spin angular momentum are arbitrary mechanical constants. The field contributes a small finite addition to the mass, and a negative moment of inertia about an axis perpendicular to the spin axis. A cross-section (formula (88 a)) is given for the scattering of transversely polarized neutral mesons by the rotation of the spin of the neutron or proton which should be valid up to energies of 10$^{9}$ eV. For low energies E it agrees completely with the old quantum cross-section, having a dependence on energy proportional to p$^{4}$/E$^{2}$ (p being the meson momentum). At higher energies it deviates completely from the quantum cross-section, which it supersedes by taking into account the effects of radiation reaction on the rotation of the spin. The cross-section is a maximum at E $\sim $ 3$\cdot $5$\mu $, its value at this point being 3 $\times $ 10$^{-26}$ cm.$^{2}$, after which it decreases rapidly, becoming proportional to E$^{-2}$ at high energies. Thus the quantum theory of the interaction of neutrons with mesons goes wrong for E $\gtrsim $ 3$\mu $. The scattering of longitudinally polarized mesons is due to the translational but not the rotational motion of the dipole and is at least twenty thousand times smaller. With the assumption previously made by the present author that the heavy partilesc may exist in states of any integral charge, and in particular that protons of charge 2e and - e may occur in nature, the above results can be applied to charged mesons. Thus transversely polarised mesons should undergo a very big scattering and consequent absorption at energies near 3$\cdot $5$\mu $. Hence the energy spectrum of transversely polarized mesons should fall off rapidly for energies below about 3$\mu $. Scattering plays a relatively unimportant part in the absorption of longitudinally polarized mesons, and they are therefore much more penetrating. The theory does not lead to Heisenberg explosions and multiple processes.

Structural-modulation-driven low-temperature glassy behavior in SrRuO3

We present a critical investigation on the structural, magnetic, and magnetotransport properties of two sets of polycrystalline SrRuO3 samples with uniquely defined ferromagnetic transition temperatures. The ac magnetic susceptibility study exhibits the remarkable memory effect, a distinct characteristic of glassy behavior, at low temperatures. The transport study suggests a crossover from Fermi-liquid to non-Fermi-liquid behavior. Most strikingly, the temperature-dependent magnetoresistance exhibits two distinct dips (one around ferromagnetic ordering temperature and the other around 50 K), resembling a double-well potential in appearance. In addition, the temperature-dependent coercive field shows a plateau around 50 K. An attempt has been made to employ neutron diffraction to understand the genesis of such unusual low-temperature magnetic features. From the neutron-diffraction study, we find the evidence for changes in the unit-cell lattice parameters around 60 K and, thus, believe that the low-temperature anomalous magnetic response is closely intertwined to lattice-parameter change.

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures

We have developed a graphical user interface based dendrimer builder toolkit (DBT) which can be used to generate the dendrimer configuration of desired generation for various dendrimer architectures. The validation of structures generated by this tool was carried out by studying the structural properties of two well known classes of dendrimers: ethylenediamine cored poly(amidoamine) (PAMAM) dendrimer, diaminobutyl cored poly(propylene imine) (PPI) dendrimer. Using full atomistic molecular dynamics (MD) simulation we have calculated the radius of gyration, shape tensor and monomer density distribution for PAMAM and PPI dendrimer at neutral and high pH. A good agreement between the available simulation and experimental (small angle X-ray and neutron scattering; SAXS, SANS) results and calculated radius of gyration was observed. With this validation we have used DBT to build another new class of nitrogen cored poly(propyl ether imine) dendrimer and study it's structural features using all atomistic MD simulation. DBT is a versatile tool and can be easily used to generate other dendrimer structures with different chemistry and topology. The use of general amber force field to describe the intra-molecular interactions allows us to integrate this tool easily with the widely used molecular dynamics software AMBER. This makes our tool a very useful utility which can help to facilitate the study of dendrimer interaction with nucleic acids, protein and lipid bilayer for various biological applications. © 2012 Wiley Periodicals, Inc.

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures

We have developed a graphical user interface based dendrimer builder toolkit (DBT) which can be used to generate the dendrimer configuration of desired generation for various dendrimer architectures. The validation of structures generated by this tool was carried out by studying the structural properties of two well known classes of dendrimers: ethylenediamine cored poly(amidoamine) (PAMAM) dendrimer, diaminobutyl cored poly(propylene imine) (PPI) dendrimer. Using full atomistic molecular dynamics (MD) simulation we have calculated the radius of gyration, shape tensor and monomer density distribution for PAMAM and PPI dendrimer at neutral and high pH. A good agreement between the available simulation and experimental (small angle X-ray and neutron scattering; SAXS, SANS) results and calculated radius of gyration was observed. With this validation we have used DBT to build another new class of nitrogen cored poly(propyl ether imine) dendrimer and study it's structural features using all atomistic MD simulation. DBT is a versatile tool and can be easily used to generate other dendrimer structures with different chemistry and topology. The use of general amber force field to describe the intra-molecular interactions allows us to integrate this tool easily with the widely used molecular dynamics software AMBER. This makes our tool a very useful utility which can help to facilitate the study of dendrimer interaction with nucleic acids, protein and lipid bilayer for various biological applications. (c) 2012 Wiley Periodicals, Inc.

Complex structural phase transitions in slightly Ca modified Na0.5Bi0.5TiO3

A temperature dependent neutron powder diffraction study, in conjunction with dielectric and ferroelectric characterization, of slightly Ca modified Na0.5Bi0.5TiO3 (NBT) revealed an instability with regard to a non-polar orthorhombic (Pbnm) distortion above room temperature. This intermediate orthorhombic phase has earlier been reported for unmodified NBT by electron diffraction studies, but has never been captured by global (x-ray/neutron) diffraction techniques. Calcium substitution seems to amplify the magnitude of this intermediate orthorhombic distortion thereby making the corresponding superlattice reflections become visible in the neutron diffraction pattern. The study revealed the following sequence of very complex structural evolution with temperature: Cc -> Cc + Pbnm -> Pbnm + P4/mbm -> P4/mbm -> Pm (3) over barm.

Spin-Valve-Like Magnetoresistance in Mn2NiGa at Room Temperature

Spin valves have revolutionized the field of magnetic recording and memory devices. Spin valves are generally realized in thin film heterostructures, where two ferromagnetic (FM) layers are separated by a nonmagnetic conducting layer. Here, we demonstrate spin-valve-like magnetoresistance at room temperature in a bulk ferrimagnetic material that exhibits a magnetic shape memory effect. The origin of this unexpected behavior in Mn2NiGa has been investigated by neutron diffraction, magnetization, and ab initio theoretical calculations. The refinement of the neutron diffraction pattern shows the presence of antisite disorder where about 13% of the Ga sites are occupied by Mn atoms. On the basis of the magnetic structure obtained from neutron diffraction and theoretical calculations, we establish that these antisite defects cause the formation of FM nanoclusters with parallel alignment of Mn spin moments in a Mn2NiGa bulk lattice that has antiparallel Mn spin moments. The direction of the Mn moments in the soft FM cluster reverses with the external magnetic field. This causes a rotation or tilt in the antiparallel Mn moments at the cluster-lattice interface resulting in the observed asymmetry in magnetoresistance.

SEU Tolerant Robust Memory Cell Design

The implementation of semiconductor circuits and systems in nano-technology makes it possible to achieve high speed, lower voltage level and smaller area. The unintended and undesirable result of this scaling is that it makes integrated circuits susceptible to soft errors normally caused by alpha particle or neutron hits. These events of radiation strike resulting into bit upsets referred to as single event upsets(SEU), become increasingly of concern for the reliable circuit operation in the field. Storage elements are worst hit by this phenomenon. As we further scale down, there is greater interest in reliability of the circuits and systems, apart from the performance, power and area aspects. In this paper we propose an improved 12T SEU tolerant SRAM cell design. The proposed SRAM cell is economical in terms of area overhead. It is easy to fabricate as compared to earlier designs. Simulation results show that the proposed cell is highly robust, as it does not flip even for a transient pulse with 62 times the Q(crit) of a standard 6T SRAM cell.

Simulation of Deformation Texture Evolution During Multi Axial Forging of Interstitial Free Steel

Bulk texture measurement of multi-axial forged body center cubic interstitial free steel performed in this study using x-ray and neutron diffraction indicated the presence of a strong {101}aOE (c) 111 > single texture component. Viscoplastic self-consistent simulations could successfully predict the formation of this texture component by incorporating the complicated strain path followed during this process and assuming the activity of {101}aOE (c) 111 > slip system. In addition, a first-order estimate of mechanical properties in terms of highly anisotropic yield locus and Lankford parameter was also obtained from the simulations.

Competing structural phase transition scenarios in the giant tetragonality ferroelectric BiFeO3-PbTiO3: Isostructural vs multiphase transition

A systematic x-ray and neutron powder diffraction study of the giant tetragonality multiferroic (1-x) BiFeO3-(x) PbTiO3 have revealed that the compositions close to the morphotropic phase boundary present two different structural phase transition scenarios on cooling from the cubic phase: (i) cubic -> tetragonal (T-2) + tetragonal (T-1) -> tetragonal (T-1) and (ii) cubic -> tetragonal (T-2) + tetragonal (T-1) + rhombohedral (R3c) -> tetragonal (T-1) + rhombohedral (R3c). The comparatively larger tetragonality (c/a - 1) of the T-1 phase as compared to the coexisting isostructural T-2 phase is shown to be a result of significantly greater degree of overlap of the Pb/Bi-6s and Ti/Fe-3d with the O-2p orbitals as compared to that in the T-2 phase. The formation/suppression of the minor metastable rhombohedral phase seems to be governed by subtle play of local kinetic factors. In the scenario when the minor rhombohedral (R) phase is formed along with the tetragonal phases it is able to accommodate the large transformation stress in the system due to formation of the tetragonal phases, and prevent the solid from disintegration into powder after sintering. When the metastable rhombohedral phase is not formed, the large transformation strain ruptures the grain boundaries leading to fragmentation of the dense solid to powder. (C) 2013 American Institute of Physics. http://dx.doi.org/10.1063/1.4792215]