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The neutron powder diffractometer NPD at the Manuel Lujan Neutron Scattering Center (MLNSC) at Los Alamos National Laboratory is the neutron powder diffractometer with the highest resolution in the United States. We are currently upgrading NPD by adding a large number of position-sensitive detectors in the backscattering position. The upgraded instrument will make it possible to collect data from a powder sample over a wide range in Q with high Q resolution at high data rates. This design will optimize the instrument for total scattering measurements, including Bragg as well as diffuse scattering, allowing us to determine the crystallographic average structure as well as the local structure, often responsible for the properties of complex materials. [ABSTRACT FROM AUTHOR]

We present the results of inelastic neutron-scattering measurements of a twinned crystal of YBa[sub 2]Cu[sub 3]O[sub 6.95] using the MAPS spectrometer of the ISIS facility of the RutherfordAppleton Laboratory as well as the HFIR of the Oak Ridge National Laboratory. The dispersion of the Cu-O bondstretching modes indicates a strong dielectric anisotropy within the plane and associated electronic anisotropy, supporting the dynamic stripe model. The results suggest a possibility that phonons play a major role in the mechanism of high-temperature superconductivity. [ABSTRACT FROM AUTHOR]

High entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of AlxTiyZryPdyCuyNiy, x = 0.5, y = 1 (Al0.5TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. The importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed. [ABSTRACT FROM AUTHOR]

The elementary excitations of vibration in solids are phonons. But in liquids phonons are extremely short lived and marginalized. In this Letter through classical and ab initio molecular dynamics simulations of the liquid state of various metallic systems we show that different excitations, the local configurational excitations in the atomic connectivity network, are the elementary excitations in high temperature metallic liquids. We also demonstrate that the competition between the configurational excitations and phonons determines the so-called crossover phenomenon in liquids. These discoveries open the way to the explanation of various complex phenomena in liquids, such as fragility and the rapid increase in viscosity toward the glass transition, in terms of these excitations. [ABSTRACT FROM AUTHOR]

We report time-of-flight neutron powder diffraction results on stoichiometric BaFe2As2. Pair distribution function analysis shows that the orthorhombic distortion in the a-b plane at short distances are significantly different from the average lattice distortion, indicating local variations in the lattice at short range. We propose that this local variation reflects a high density of nanotwins, short-ranged structures which locally affect the magnetic alignment. This result suggests that the discrepancies between the observed and calculated magnetic moments in BaFe2As2 arise partly from short-ranged variation of the lattice in the a-b plane. [ABSTRACT FROM AUTHOR]

Abstract: Recent development of the continuum-discretized coupled-channels method (CDCC) is reported with introducing the eikonal CDCC method (E-CDCC) and four-body CDCC. The former is applied to analysis of 8B breakup by 208Pb at 52 A MeV and the astrophysical factor for the 7Be()8B reaction is extracted with the asymptotic normalization coefficient method. We obtain , which is significantly larger than the previous one, , determined from an analysis with the virtual photon theory. The difference between the two values is found to be due to the contributions from nuclear breakup and higher-order processes. The latter, four-body CDCC, is applied to 6He+209Bi scattering near the Coulomb barrier energy and found to reproduce the elastic cross sections well, in contrast to the standard three-body CDCC. Accurate treatment of the three-body continuum states of 6He turns out to be essential to correctly describe the 6He+209Bi scattering. [Copyright &y& Elsevier]

Barium hydride can undergo a structural phase transition from an orthorhombic phase to a hexagonal phase induced by high temperature or high pressure. This transition causes an immediate increase in the hydrogen diffusion rates by over an order of magnitude, and therefore, understanding the origin and details of such transition is of great interest not only for fundamental reasons but also for improving materials for future applications. In this work, the pressure evolution of the crystal structure was characterized using neutron powder diffraction up to a maximum pressure of 11.3 GPa. The pressure dependence of the unit cell volumes, lattice parameters, atomic sites, and compressibilities were determined for both phases. A structural phase transition occurred over a wide pressure range of P = 1.3 GPa–4.9 GPa. The transition to the higher density hexagonal phase reduced the volume per formula unit of BaD2 by 13.6%, hence increasing the volumetric storage density. In addition, we investigated the hydrogen diffusion process using high pressure quasi-elastic neutron scattering up to 7.1 GPa. Our results show that the hydrogen mobility increases with pressure in the hexagonal phase. This work sheds light on the structural and dynamical aspects of barium hydride caused by the application of high pressure. The results may aid in the development of advanced metal hydride systems with increased hydrogen dynamics. [ABSTRACT FROM AUTHOR]

Zr-based metallic glasses are prepared by quenching supercooled liquid under pressure. These glasses are stable in ambient conditions after decompression. The High Pressure Quenched glasses have a distinct structure and properties. The pair distribution function shows redistribution of the Zr-Zr interatomic distances and their shift towards smaller values. These glasses exhibit higher density, hardness, elastic modulus, and yield stress. Upon heating at ambient pressure, they show volume expansion and distinct relaxation behavior, reaching an equilibrated state above the glass transition. These experimental results are consistent with an idea of pressure-induced low to high density liquid transition in the supercooled melt. [ABSTRACT FROM AUTHOR]

Metallic melts above the liquidus temperature exhibit nearly Arrhenius-type temperature dependence of viscosity. On cooling below the equilibrium liquidus temperature metallic melts exhibit a non-Arrhenius temperature dependence of viscosity characterized by liquid fragility phenomenon which origin is still not well understood. Structural changes and vitrification of the Pd42.5Cu30Ni7.5P20 liquid alloy on cooling from above the equilibrium liquidus temperature are studied by synchrotron radiation X-ray diffraction and compared with the results of first-principles calculations. Subsequent analysis of the atomic and electronic structure of the alloy in liquid and glassy states reveals formation of chemical short-range order in the temperature range corresponding to such a non-Arrhenius behavior. The first-principles calculations were applied to confirm the experimental findings. [ABSTRACT FROM AUTHOR]

Using high energy X-ray diffraction, we study the phase transition from α to ω in Zr via high-pressure torsion. We examine the evolution of the texture and establish the crystallographic orientation relationship between the α and ω phases. The orientation relationship supports the Silcock/Rabinkim direct transformation pathway and excludes the possibility of transition through the intermediate β phase, the Usikov/Zilbershtein pathway. The texture development in both α and ω phases of Zr during high-pressure torsion is quantified and explained in terms of the dominant slip system and the orientation relationship during martensitic transformation. [ABSTRACT FROM AUTHOR]

The formation of polar nanoregions through solid-solution additions is known to enhance significantly the functional properties of ferroelectric materials. Despite considerable progress in characterizing the microscopic behavior of polar nanoregions (PNR), understanding their real-space atomic structure and dynamics of their formation remains a considerable challenge. Here, using the method of dynamic pair distribution function, we provide direct insights into the role of solid-solution additions towards the stabilization of polar nanoregions in the Pb-free ferroelectric of Ba(Zr,Ti)O3. It is shown that for an optimum level of substitution of Ti by larger Zr ions, the dynamics of atomic displacements for ferroelectric polarization are slowed sufficiently below THz frequencies, which leads to increased local correlation among dipoles within PNRs. The dynamic pair distribution function technique demonstrates a unique capability to obtain insights into locally correlated atomic dynamics in disordered materials, including new Pb-free ferroelectrics, which is necessary to understand and control their functional properties. [ABSTRACT FROM AUTHOR]

Plastic crystals are a promising candidate for solid state ionic conductors. In this work, quasielastic neutron scattering is employed to investigate the center of mass diffusive motions in two types of plastic crystalline cyclic alcohols: cyclohexanol and cyclooctanol. Two separate motions are observed which are attributed to long-range translational diffusion (a-process) and cage rattling (fast ß-process). Residence times and diffusion coefficients are calculated for both processes, along with the confinement distances for the cage rattling. In addition, a binary mixture of these two materials is measured to understand how the dynamics change when a second type of molecule is added to the matrix. It is observed that, upon the addition of the larger cyclooctanol molecules into the cyclohexanol solution, the cage size decreases, which causes a decrease in the observed diffusion rates for both the a- and fast ß-processes. [ABSTRACT FROM AUTHOR]

Using high energy X-ray diffraction we studied the temperature, stress, and time effect on structural changes in a Zr-based bulk metallic glass induced by thermo-mechanical creep. Pair distribution functions obtained from two-dimensional diffraction patterns show that thermo-mechanical creep induces structural disordering, but only when the stress beyond a threshold is applied. A similar threshold behavior was observed for anelastic strain. We conclude that anelastic creep strain induces rejuvenation, whereas plastic strain does not. [ABSTRACT FROM AUTHOR]

Neutron diffraction studies of metallic liquids provide valuable information about inherent topological and chemical ordering on multiple length scales as well as insight into dynamical processes at the level of a few atoms. However, there exist very few facilities in the world that allow such studies to be made of reactive metallic liquids in a containerless environment, and these are designed for use at reactor-based neutron sources. We present an electrostatic levitation facility, NESL (for Neutron ElectroStatic Levitator), which takes advantage of the enhanced capabilities and increased neutron flux available at spallation neutron sources (SNSs). NESL enables high quality elastic and inelastic neutron scattering experiments to be made of reactive metallic and other liquids in the equilibrium and supercooled temperature regime. The apparatus is comprised of a high vacuum chamber, external and internal neutron collimation optics, and a sample exchange mechanism that allows up to 30 samples to be processed between chamber openings. Two heating lasers allow excellent sample temperature homogeneity, even for samples approaching 500 mg, and an automated temperature control system allows isothermal measurements to be conducted for times approaching 2 h in the liquid state, with variations in the average sample temperature of less than 0.5%. To demonstrate the capabilities of the facility for elastic scattering studies of liquids, a high quality total structure factor for Zr64Ni36 measured slightly above the liquidus temperature is presented from experiments conducted on the nanoscale-ordered materials diffractometer (NOMAD) beam line at the SNS after only 30 min of acquisition time for a small sample (~100 mg). [ABSTRACT FROM AUTHOR]

Using high-energy X-ray diffraction we study structural changes in bulk metallic glasses after uniaxial compressive homogeneous deformation at temperatures slightly below the glass transition. We observe that deformation results in structural disordering corresponding to an increase in the fictive, or effective, temperature. However, the structural disordering saturates after yielding. Examination of the experimental structure and molecular dynamics simulation suggests that local changes in the atomic connectivity network are the main driving force of the structural rejuvenation. [ABSTRACT FROM AUTHOR]

We investigated the atomistic structure of metallic glasses subjected to thermomechanical creep deformation using high energy x-ray diffraction and molecular dynamics simulation. The experiments were performed in situ at high temperatures as a time dependent deformation in the elastic regime, and ex situ on samples quenched under stress. We show that all the anisotropic structure functions of the samples that have undergone thermomechanical creep can be scaled into a single curve, regardless of the magnitude of anelastic strain, stress level, and the sign of the stress, demonstrating universal behavior and pointing to a unique atomistic unit of anelastic deformation. The structural changes due to creep are strongly localized within the second nearest neighbors, involving only a small group of atoms. [ABSTRACT FROM AUTHOR]