Effective interatomic potentials for liquid helium above and below the lambda point.
Effective interatomic potentials for liquid helium above and below lambda point, noting neutron-diffraction intensities
NEUTRON DIFFRACTION↗
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Radial distribution functions of liquid krypton.
Radial distribution function of liquid krypton from PY and CHNC integral equations using LJ AND GM interaction potentials, comparing with neutron diffraction data
CONVOLUTION THEORY↗
Structure and stability of hydrous minerals at high pressure
The presence of even small amounts of hydrogen in the Earth's deep interior may have profound effects on mantle melting, rheology, and electrical conductivity. The recent discovery of a large class of high-pressure H-bearing silicates further underscores the potentially important role for hydrous minerals in the Earth's mantle. Hydrogen may also be a significant component of the Earth's core, as has been recently documented by studies of iron hydride at high pressure. In this study, we explore the role of H in crystal structures at high pressure through detailed Raman spectroscopic and x ray diffraction studies of hydrous minerals compressed in diamond anvil cells. Brucite, Mg(OH)2, has a simple structure and serves as an analogue for the more complex hydrous silicates. Over the past five years, this material has been studied at high pressure using shock-compression, powder x ray diffraction, infrared spectroscopy, Raman spectroscopy, and neutron diffraction. In addition, we have recently carried out single-crystal synchrotron x-ray diffraction on Mg(OH)2 and Raman spectroscopy on Mg(OD)2 at elevated pressure. From all these studies, an interesting picture of the crystal chemical behavior of this material at high pressure is beginning to emerge. Some of the primary conclusions are as follows: First, hydrogen bonding is enhanced by the application of pressure. Second, layered minerals which are elastically anisotropic at low pressure may not be so at high pressure. Furthermore, the brucite data place constraints on the effect of hydrogen on seismic velocities and density at very high pressure. Third, the stability of hydrous minerals may be enhanced at high P by subtle structural rearrangements that are difficult to detect using traditional probes and require detailed spectroscopic analyses. Finally, brucite appears to be unique in that it undergoes pressure-induced disordering that is confined solely to the H-containing layers of the structure.
Duffy, T. S.↗
A study of fracture mechanisms in ATD roller bearing
The purpose was to investigate how microstructures, especially anisotropy, affects internal stresses and the overall mechanical response of bearings. Samples with the stress axis along the aligned carbide direction possessed high modulus values compared to those with their axis perpendicular to the carbide stringers. The difference in the modulus was found to be more than a factor of two. A series of experiments was conducted on rolled samples to further investigate this effect; the two sets of results were consistent with each other. The degree of anisotropy of the microstructure in terms of the carbide and matrix orientations was determined using x-ray diffraction. The stress state determination was conducted using neutron diffraction. It was found that there was little variation in the distribution of the internal stresses amongst different samples, indicating that small changes in the processing and geometrical conditions did not result in significant variations in the internal stress. A nominal tensile hoop stress of 39 ksi was obtained for the inner raceway. Furthermore, during the course of the investigation, it was apparent that there was a need to determine the stress state induced by the shrink fitting process. Therefore, a series of experiments was conducted using strain gages to identify the stress distribution in a shrink fitting process in three different types of geometries. Correlations were obtained to estimate the highest stress values in the outer and inner groove geometry. A finite element program based on the ANSYS system was developed to compute the stress distribution in the inner raceway geometry. This analysis indicates that the highest tensile stress in the system occurs at the ID of the ring with a stress value of over 5 times that of the applied radial stress. Results from all these facets were correlated with one another. It appears that the material does not fail as a result of any one single factor, but results from a combination of the various factors investigated.
Zee, Ralph H.↗
Spin glass freezing and superconductivity in YBa2(Cu(1-x)Fe(x))3O7 alloys
The dynamics were studied of the iron spins in superconducting YBa2(Cu(0.94)Fe(0.06))3O7 by neutron time of flight measurements. Two samples were studied with slightly different characteristics, as shown by resistivity and neutron diffraction measurements. The same dynamical anomalies are observed by neutrons in both samples. Differences appear qualitative but not quantitative. In the whole temperature range, the q-dependence of the magnetic intensity mainly reflects the magnetic form factor of iron which shows that the iron spins are almost uncorrelated. The elastic and quasielastic intensities strongly vary with temperature. A spin glass like freezing is revealed at low temperature by a sharp decrease of the quasielastic intensity, an increase of the 'elastic' or resolution limited intensity and a minimum in the quasielastic width. The freezing temperature (T sub f - 18 K) corresponds to that already determined by a magnetic splitting in Mossbauer experiments. Above T sub f, the relaxation of the iron spins in the paramagnetic state is modified by the occurrence of superconductivity. An increase was observed of the quasielastic intensity and of the quasielastic width at the superconducting transition.
Mirebeau, I.↗
The Growth of Protein Crystals Using McDUCK
Most of the current microgravity crystal growth hardware is optimized to produce crystals within the limited time available on orbit. This often results in the actual nucleation and growth process being rushed or the system not coming to equilibrium within the limited time available. Longer duration hardware exists, but one cannot readily pick out crystals grown early versus those which nucleated and grew more slowly. We have devised a long duration apparatus, the Multi-chamber Dialysis Unit for Crystallization Kinetics, or McDUCK. This apparatus-is a series of protein chambers, stacked upon a precipitant reservoir chamber. All chambers are separated by a dialysis membrane, which serves to pass small molecules while retaining the protein. The volume of the Precipitant chamber is equal to the sum of the volumes of the protein chamber. In operation, the appropriate chambers are filled with precipitant solution or protein solution, and the McDUCK is placed standing upright, with the precipitant chamber on the bottom. The precipitant diffuses upwards over time, with the time to reach equilibration a function of the diffusivity of the precipitant and the overall length of the diffusion pathway. Typical equilibration times are approximately 2-4 months, and one can readily separate rapid from slow nucleation and growth crystals. An advantage on Earth is that the vertical precipitant concentration gradient dominates that of the solute, thus dampening out solute density gradient driven convective flows. However, large Earth-grown crystals have so far tended to be more two dimensional. Preliminary X-ray diffraction analysis of lysozyme crystals grown in McDUCK have indicated that the best, and largest, come from the middle chambers, suggesting that there is an optimal growth rate. Further, the improvements in diffraction resolution have been better signal to noise ratios in the low resolution data, not an increase in resolution overall. Due to the persistently large crystals grown we are currently proposing McDUCK for the growth of macromolecule crystals for use in neutron diffraction studies.
Ewing, Felicia↗
Residual Stress Measurements After Proof and Flight: ETP-0403
The intent of this testing was to evaluate the residual stresses that occur in and around the attachment details of a case stiffener segment that has been subjected to flight/recovery followed by proof loading. Not measured in this test were stresses relieved at joint disassembly due to out-of-round and interference effects, and those released by cutting the specimens out of the case segment. The test article was lightweight case stiffener segment 1U50715, S/N L023 which was flown in the forward stiffener position on flight SRM 14A and in the aft position on flight SRM24A. Both of these flights were flown with the 3 stiffener ring configuration. Stiffener L023 had a stiffener ring installed only on the aft stub in its first flight, and it had both rings installed on its second flight. No significant post flight damage was found on either flight. Finally, the segment was used on the DM-8 static test motor in the forward position. No stiffener rings were installed. It had only one proof pressurization prior to assignment to its first use, and it was cleaned and proof tested after each flight. Thus, the segment had seen 3 proof tests, two flight pressurizations, and two low intensity water impacts prior to manufacturing for use on DM-8. On DM-8 it received one static firing pressurization in the horizontal configuration. Residual stresses at the surface and in depth were evaluated by both the x-ray diffraction and neutron beam diffraction methods. The x-ray diffraction evaluations were conducted by Technology for Energy Corporation (TEC) at their facilities in Knoxville, TN. The neutron beam evaluations were done by Atomic Energy of Canada Limited (AECL) at the Chalk River Nuclear Laboratories in Ontario. The results showed general agreement with relatively high compressive residual stresses on the surface and moderate to low subsurface tensile residual stresses.
Webster, Ronald L..↗
Examination of Short- and Long-Range Atomic Order Nanocrystalline SiC and Diamond by Powder Diffraction Methods
The real atomic structure of nanocrystals determines unique, key properties of the materials. Determination of the structure presents a challenge due to inherent limitations of standard powder diffraction techniques when applied to nanocrystals. Alternate methodology of the structural analysis of nanocrystals (several nanometers in size) based on Bragg-like scattering and called the "apparent lattice parameter" (alp) is proposed. Application of the alp methodology to examination of the core-shell model of nanocrystals will be presented. The results of application of the alp method to structural analysis of several nanopowders were complemented by those obtained by determination of the Atomic Pair Distribution Function, PDF. Based on synchrotron and neutron diffraction data measured in a large diffraction vector of up to Q = 25 Angstroms(exp -1), the surface stresses in nanocrystalline diamond and SiC were evaluated.
Palosz, B.↗
Crystallography, chemistry and structural disorder in the new high-Tc Bi-Ca-Sr-Cu-O superconductor
Diffraction experiments are reported which indicate that the new Bi-Ca-Sr-Cu-O layer-structure superconductor possesses a primitive orthorhombic unit cell with probable space group Pnnn. The material exhibits severe structural disorder which is primarily related to stacking within the layers. The apparent orthorhombic structure is an average resulting from orthorhombic material mixed with monoclinic domains in two twinned orientations. Two distinct types of structural disorder that are common in materials synthesized to date are also described. This disorder complicates the crystallographic analysis and suggests that X-ray and neutron diffraction methods may yield only an average structure.
Veblen, D. R.↗
Diffraction Studies of the Atomic Vibrations of Bulk and Surface Atoms in the Reciprocal and Real Spaces of Nanocrystalline SiC
To describe and evaluate the vibrational properties of nanoparticles it is necessary to distinguish between the surface and the core of the particles. Theoretical calculations show that vibrational density of states of the inner atoms of nanograins is similar to bulk material but shifted to higher energies which can be explained by the fact that the gain core is stressed (hardened) due to the presence of internal pressure. Theoretical calculations also show that there is a difference between vibrational properties of a crystal lattice of the grain interior in isolated particles and in a dense (sintered) nanocrystalline material. This is probably due to a coupling of the modes inside the grains via the grain boundaries in dense nanocrystalline bodies. We examined strains present in the surface shell based on examination of diamond and Sic nanocrystals in reciprocal (Bragg-type scattering) and real (PDF analysis) space analysis of neutron diffraction data. Recently we examined the atomic thermal motions in nanocrystalline Sic based on the assumption of a simple Einstein model for uncorrelated atomic notions. According to this model, the Bragg intensity is attenuated as a function of scattering angle by the Debye-Waller factor. Based on this assumption overall temperature factors were determined from the Wilson plots.
Stelmakh, S.↗
Lattice-vibrational properties of chromium in the harmonic approximation on the basis of the tensor model
Chromium lattice vibrational properties based on fourth-nearest-neighbor tensor force model, obtaining agreement with inelastic neutron diffraction data and elastic constants
Feldman, J. L.↗
A liquid radiation detector with high spatial resolution
Detector, using point anode, minimizes problem of oblique tracks by permitting construction of very thin counter. Detector is useful in cosmic ray and high energy physics research and X-ray and neutron diffraction technology.
Alvarez, L.↗
Crystallization of biological macromolecules in a reduced gravity environment
A battery of micro techniques were developed which allow the screening of a large number of conditions using only a small amount of the macromolecule. The need to develop methodologies for growing large crystals required for neutron diffraction studies is discussed.
Meehan, E. J., Jr.↗
Low dimensional magnetic solids and single crystal elpasolites: Need for improved crystal growing techniques
The need for extensive crystal growing experiments to develop techniques for preparing crystals suitable for magnetic anisotropy measurements and detailed X-ray and neutron diffraction studies is rationalized on the basis of the unique magnetic properties of the materials and their hydrogen bonded structures which have many features in common with metalloenzyme and metalloprotein active sites. Single crystals of the single and mixed lanthanide species are prepared by the Bridgeman technique of gradient solidification of molten samples. The effects of crystal imperfections on the optical properties of these materials are an important part of the projected research. A series of a-amido acid complexes of first row transition metals were prepared which crystallize as infinite linear chains and exhibit low dimensional magnetic ordering (one or two) at temperature below 40 K.
Good, M. L.↗
Preferential site occupation and magnetic structure of Nd2(Co/x/Fe/1-x/)14B systems
Rietveld analyses of room-temperature neutron diffraction data for seven Nd2(Co/x/Fe/1-x/)14B alloys (x = 0,0.1, 0.3, 0.5, 0.7, 0.9, 1) are reported. Throughout the entire composition range the Nd2Fe14B-type tetragonal crystal structure is maintained, with the lattice constants decreasing significantly as the Co concentration x increases. It is found that the J2-type transition-metal sites are preferentially occupied by Fe ions in the pseudoternary systems, a result which is analogous to the preferential Fe occupation of c sites previously observed in hexagonal Nd2(Co/x/Fe/1-x/)17 alloys.
Herbst, J. F.↗
Electron energy spectrum and magnetic interactions in high-T(sub c) superconductors
The character of magnetic interactions in La-Sr-Cu-O and Y-Ba-Cu-O systems is of primary importance for analysis of high-T(sub c) superconductivity in these compounds. Neutron diffraction experiments showed the antiferromagnetic ground state for nonsuperconducting La2CuO4 and YBa2Cu3O6 with the strongest antiferromagnetic superexchange being in the ab plane. The nonsuperconducting '1-2-3' system has two Neel temperatures T sub N1 and T sub N2. The first one corresponds to the ordering of Cu atoms in the CuO2 planes; T sub N2 reflects the antiferromagnetic ordering of magnetic moments in CuO chains relatively to the moments in the planes T sub N1 and T sub N2 depend strongly on the oxygen content. Researchers describe magnetic interactions in high-T superconductors based on the Linear Muffin-Tin Orbitals (LMTO) band structure calculations. Exchange interaction parameters can be defined from the effective Heisenberg hamiltonian. When the magnetic moments are not too large, as copper magnetic moments in superconducting oxides, J sub ij parameters can be defined through the non-local magnetic susceptibility of spin restricted solution for the crystal. The results of nonlocal magnetic susceptibility calculations and the values of exchange interaction parameters for La CuO and YBa2Cu3O7 systems are given in tabular form. Strong anisotropy of exchange interactions in the ab plane and along the c axis in La2CuO4 is obviously seen. The value of Neel temperature found agrees well with the experimental data available. In the planes of '1-2-3' system there are quite strong antiferromagnetic Cu-O and O-O interaction which appear due to holes in oxygen subbands. These results are in line with the magnetic model of oxygen holes pairing in high-T(sub c) superconductors.
Turshevski, S. A.↗
Near-edge study of gold-substituted YBa2Cu3O(7-delta)
The valence of Cu and Au in YBa2Au0.3Cu2.7O7-delta was investigated using x-ray absorption near edge structure (XANES). X-ray and neutron diffraction studies indicate that Au goes on the Cu(1) site and Cu K-edge XANES shows that this has little effect on the oxidation state of the remaining copper. The Au L3 edge develops a white line feature whose position lies between that of trivalent gold oxide and monovalent potassium gold cyanide, and whose height relative to the edge step is smaller than in the two reference compounds. The appearance of the Au L3 edge suggests that fewer Au 3d states are involved in forming the Au-O bond in YBa2Au0.3Cu2.7O7-delta than in trivalent gold oxide.
Ruckman, Mark W.↗
Electron energy spectrum and magnetic interactions in high-Tc superconductors
The character of magnetic interactions in La-Sr-Cu-O and Y-Ba-Cu-O systems is of primary importance for analysis of high-T(sub c) superconductivity in these compounds. Neutron diffraction experiments showed the antiferromagnetic ground state for nonsuperconducting La2CuO4 and YBa2Cu3O6 with the strongest antiferromagnetic superexchange being in the ab plane. The nonsuperconducting '1-2-3' system has two Neel temperatures T(sub N1) and T(sub N2). The first one corresponds to the ordering of Cu atoms in the CuO2 planes; T(sub N2) reflects the antiferromagnetic ordering of magnetic moments in CuO chains relatively to the moments in the planes T(sub N1) and T(sub N2) which depend strongly on the oxygen content. Researchers describe magnetic interactions in high-T superconductors based on the Linear Muffin-Tin Orbitals (LMTO) band structure calculations. Exchange interaction parameters can be defined from the effective Heisenberg Hamiltonian. When the magnetic moments are not too large, as copper magnetic moments in superconducting oxides, J(sub ij) parameters can be defined through the non-local magnetic susceptibility of spin restricted solution for the crystal. The results of nonlocal magnetic susceptibility calculations and the values of exchange interaction parameters for La CuO and YBa2Cu3O7 systems are given in tabular form. Strong anisotropy of exchange interactions in the ab plane and along the c axis in La2CuO4 is obviously seen. The value of Neel temperature found agrees well with the experimental data available. In the planes of '1-2-3' system there are quite strong antiferromagnetic Cu-O and O-O interaction which appear due to holes in oxygen subbands. These results are in line with the magnetic model of oxygen holes pairing in high-T(sub c) superconductors.
Turshevski, S. A.↗