Hamiltonian lattice field theory: Computer calculations using variational methods

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zako, Robert L.

1991-12-03

I develop a variational method for systematic numerical computation of physical quantities -- bound state energies and scattering amplitudes -- in quantum field theory. An infinite-volume, continuum theory is approximated by a theory on a finite spatial lattice, which is amenable to numerical computation. I present an algorithm for computing approximate energy eigenvalues and eigenstates in the lattice theory and for bounding the resulting errors. I also show how to select basis states and choose variational parameters in order to minimize errors. The algorithm is based on the Rayleigh-Ritz principle and Kato`s generalizations of Temple`s formula. The algorithm could bemore » adapted to systems such as atoms and molecules. I show how to compute Green`s functions from energy eigenvalues and eigenstates in the lattice theory, and relate these to physical (renormalized) coupling constants, bound state energies and Green`s functions. Thus one can compute approximate physical quantities in a lattice theory that approximates a quantum field theory with specified physical coupling constants. I discuss the errors in both approximations. In principle, the errors can be made arbitrarily small by increasing the size of the lattice, decreasing the lattice spacing and computing sufficiently long. Unfortunately, I do not understand the infinite-volume and continuum limits well enough to quantify errors due to the lattice approximation. Thus the method is currently incomplete. I apply the method to real scalar field theories using a Fock basis of free particle states. All needed quantities can be calculated efficiently with this basis. The generalization to more complicated theories is straightforward. I describe a computer implementation of the method and present numerical results for simple quantum mechanical systems.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mao, Zhu; Wang, Fan; Lin, Jung-Fu

In this study, we performed synchrotron X-ray diffraction (XRD) and Mössbauer spectroscopy (SMS) measurements on two single-crystal bridgmanite samples [ Embedded Image and Embedded Image ] to investigate the combined effect of Fe and Al on the hyperfine parameters, lattice parameters, and equation of state (EoS) of bridgmanite up to 130 GPa. Our SMS results show that Fe2+ and Fe3+ in Bm6 and Al-Bm11 are predominantly located in the large pseudo-dodecahedral sites (A-site) at lower-mantle pressures. The observed drastic increase in the hyperfine quadrupole splitting (QS) between 13 and 32 GPa can be associated with an enhanced local distortion ofmore » the A-site Fe2+ in Bm6. In contrast to Bm6, the enhanced lattice distortion and the presence of extremely high QS values of Fe2+ are not observed in Al-Bm11 at high pressures. Our results here support the notion that the occurrence of the extremely high QS component of approximately 4 mm/s in bridgmanite is due to the lattice distortion in the high-spin (HS) A-site Fe2+, instead of the occurrence of the intermediate-spin state. Both A-site Fe2+ and Fe3+ in Bm6 and Al-Bm11 remain in the HS state at lower-mantle pressures. Together with XRD results, we present the first experimental evidence that the enhanced lattice distortion of A-site Fe2+ does not cause any detectable variation in the EoS parameters, but is associated with anomalous variations in the bond length, tilting angle, and shear strain in the octahedra of Bm6. Analysis of the obtained EoS parameters of bridgmanite at lower-mantle pressures indicates that the substitution of Fe in bridgmanite will cause an enhanced density and a reduced bulk sound velocity (VΦ), whereas the Al and Fe substitution has a reduced effect on density and a negligible effect on VΦ. These experimental results provide new insight into the correlation between lattice, hyperfine, and EoS parameters of bridgmanite in the Earth’s lower mantle.« less

Characterization of Strain Due to Nitrogen Doping Concentration Variations in Heavy Doped 4H-SiC

NASA Astrophysics Data System (ADS)

Yang, Yu; Guo, Jianqiu; Raghothamachar, Balaji; Chan, Xiaojun; Kim, Taejin; Dudley, Michael

2018-02-01

Highly doped 4H-SiC will show a significant lattice parameter difference with respect to the undoped material. We have applied the recently developed monochromatic contour mapping technique for 4H-SiC crystals to a 4H-SiC wafer crystal characterized by nitrogen doping concentration variation across the whole sample surface using a synchrotron monochromatic x-ray beam. Strain maps of 0008 and - 2203 planes were derived by deconvoluting the lattice parameter variations from the lattice tilt. Analysis reveals markedly different strain values within and out of the basal plane indicating the strain induced by nitrogen doping is anisotropic in the 4H-SiC hexagonal crystal structure. The highest strain calculated along growth direction [0001] and along [1-100] on the closed packed basal plane is up to - 4 × 10-4 and - 2.7 × 10-3, respectively. Using an anisotropic elasticity model by separating the whole bulk crystal into numerous identical rectangular prism units, the measured strain was related to the doping concentration and the calculated highest nitrogen level inside wafer crystal was determined to be 1.5 × 1020 cm-3. This is in agreement with observation of double Shockley stacking faults in the highly doped region that are predicted to nucleate at nitrogen levels above 2 × 1019 cm-3.

Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys: Lattice dynamics and thermoelectric properties of nc Si-Ge alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Claudio, Tania; Stein, Niklas; Petermann, Nils

2015-10-26

The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon–germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low-temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000°C. A peak figure of merit zT=0.88 at 900°C is observed and is comparatively insensitive to the aforementioned parameter variations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu Tangkui, E-mail: zhutangkui@sohu.com; Li, Miaoquan, E-mail: honeymli@nwpu.edu.cn

Effect of hydrogen content on the lattice parameter of Ti-6Al-4V alloy has been investigated by X-ray diffraction. The experimental results show that the solution of hydrogen in the Ti-6Al-4V alloy affects significantly on the lattice parameters of {alpha}, {beta} and {delta} phases, especially the {beta} phase. Furthermore, the critical hydrogen content of {delta} hydride formation for Ti-6Al-4V alloy is 0.385 wt.%. When the hydrogen content is lower than the critical hydrogen content, the {delta} hydride cannot precipitate and the lattice parameter ({alpha}) of {beta} phase linearly increases with the increasing of hydrogen content. When the hydrogen content is higher thanmore » the critical hydrogen content, the {delta} hydride precipitates and the lattice parameter ({alpha}) of {beta} phase varies inconspicuously with hydrogen content. In addition, the effects of lattice variations and {delta} hydride formation on microstructure are discussed. The {alpha}/{beta} interfaces of lamellar transformed {beta} phase become fuzzy with the increasing of hydrogen content because of the lattice expansion of {beta} phase. Compared with that of the Ti-6Al-4V alloy at low hydrogen content ({<=} 0.385 wt.%), the contrasts of primary {alpha} phase and transformed {beta} phase of Ti-6Al-4V alloy at high hydrogen content ({>=} 0.385 wt.%) were completely reversed due to the formation of {delta} hydride. - Research Highlights: {yields} A novel method for determining {delta} hydride in Ti-6Al-4V alloy is presented. {yields} The critical hydrogen content of {delta} hydride formation is 0.385 wt.%. {yields} The lattice parameter of {beta} phase can be expressed as follows: a=0.323(1+9.9x10{sup -2}C{sub H}) . {yields} Precipitation of {delta} hydride has a significant influence on the microstructure. {yields} The {alpha}/{beta} interfaces of transformed {beta} phase became fuzzy in the hydrogenated alloy.« less

Non-invasive imaging of the crystalline structure within a human tooth.

PubMed

Egan, Christopher K; Jacques, Simon D M; Di Michiel, Marco; Cai, Biao; Zandbergen, Mathijs W; Lee, Peter D; Beale, Andrew M; Cernik, Robert J

2013-09-01

The internal crystalline structure of a human molar tooth has been non-destructively imaged in cross-section using X-ray diffraction computed tomography. Diffraction signals from high-energy X-rays which have large attenuation lengths for hard biomaterials have been collected in a transmission geometry. Coupling this with a computed tomography data acquisition and mathematically reconstructing their spatial origins, diffraction patterns from every voxel within the tooth can be obtained. Using this method we have observed the spatial variations of some key material parameters including nanocrystallite size, organic content, lattice parameters, crystallographic preferred orientation and degree of orientation. We have also made a link between the spatial variations of the unit cell lattice parameters and the chemical make-up of the tooth. In addition, we have determined how the onset of tooth decay occurs through clear amorphization of the hydroxyapatite crystal, and we have been able to map the extent of decay within the tooth. The described method has strong prospects for non-destructive probing of mineralized biomaterials. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Spin foam models for quantum gravity from lattice path integrals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bonzom, Valentin

2009-09-15

Spin foam models for quantum gravity are derived from lattice path integrals. The setting involves variables from both lattice BF theory and Regge calculus. The action consists in a Regge action, which depends on areas, dihedral angles and includes the Immirzi parameter. In addition, a measure is inserted to ensure a consistent gluing of simplices, so that the amplitude is dominated by configurations that satisfy the parallel transport relations. We explicitly compute the path integral as a sum over spin foams for a generic measure. The Freidel-Krasnov and Engle-Pereira-Rovelli models correspond to a special choice of gluing. In this case,more » the equations of motion describe genuine geometries, where the constraints of area-angle Regge calculus are satisfied. Furthermore, the Immirzi parameter drops out of the on-shell action, and stationarity with respect to area variations requires spacetime geometry to be flat.« less

Lattice parameters and stability of the spinel compounds in relation to the ionic radii and electronegativities of constituting chemical elements.

PubMed

Brik, Mikhail G; Suchocki, Andrzej; Kamińska, Agata

2014-05-19

A thorough consideration of the relation between the lattice parameters of 185 binary and ternary spinel compounds, on one side, and ionic radii and electronegativities of the constituting ions, on the other side, allowed for establishing a simple empirical model and finding its linear equation, which links together the above-mentioned quantities. The derived equation gives good agreement between the experimental and modeled values of the lattice parameters in the considered group of spinels, with an average relative error of about 1% only. The proposed model was improved further by separate consideration of several groups of spinels, depending on the nature of the anion (oxygen, sulfur, selenium/tellurium, nitrogen). The developed approach can be efficiently used for prediction of lattice constants for new isostructural materials. In particular, the lattice constants of new hypothetic spinels ZnRE2O4, CdRE2S4, CdRE2Se4 (RE = rare earth elements) are predicted in the present Article. In addition, the upper and lower limits for the variation of the ionic radii, electronegativities, and their certain combinations were established, which can be considered as stability criteria for the spinel compounds. The findings of the present Article offer a systematic overview of the structural properties of spinels and can serve as helpful guides for synthesis of new spinel compounds.

Discretization effects in the topological susceptibility in lattice QCD

NASA Astrophysics Data System (ADS)

Hart, A.

2004-04-01

We study the topological susceptibility χ in QCD with two quark flavors using lattice field configurations that have been produced with an O(a)-improved clover quark action. We find clear evidence for the expected suppression at a small quark mass mq and examine the variation of χ with this mass and the lattice spacing a. A joint continuum and chiral extrapolation yields good agreement with theoretical expectations as a,mq→0. A moderate increase in autocorrelation is observed on the more chiral ensembles, but within large statistical errors. Finite volume effects are negligible for the Leutwyler-Smilga parameter xLS≳10, and no evidence for a nearby phase transition is observed.

Shape, size and temperature dependency of thermal expansion, lattice parameter and bulk modulus in nanomaterials

NASA Astrophysics Data System (ADS)

Goyal, M.; Gupta, B. R. K.

2018-06-01

A theoretical model is described here for studying the effect of temperature on nanomaterials. The thermodynamic equation of state (EoS) proposed by Goyal and Gupta in High Temp.-High Press. 45, 163 (2016); Oriental J. Chem. 32( 4), 2193 (2016), is extended in the present study using Qi and Wang model [ Mater. Chem. Phys. 88, 280 (2004)]. The thermal expansion coefficient is expressed in terms of shape and size and used to obtain the isobaric EoS of nanomaterials for the change in volume V/{V_0}. The variation in V/{V_0} with temperature is estimated for spherical nanoparticles, nanowires and nanofilms. It is found that the volume thermal expansivity decreases as size of the nanomaterial increases, whereas V/{V_0} increases with temperature across nanomaterials of different sizes. The lattice parameter variation with temperature is studied in Zn nanowires, Se and Ag nanoparticles. It is found that lattice constant increases with increase in temperature. Also, bulk modulus is found to increase with temperature in nanomaterials. The results obtained from the present model are compared with the available experimental data. A good consistency between the compared results confirms the suitability of the present model for studying thermal properties of the nanomaterials.

Synchrotron Bragg diffraction imaging characterization of synthetic diamond crystals for optical and electronic power device applications1 1

PubMed Central

Tran Thi, Thu Nhi; Morse, J.; Caliste, D.; Fernandez, B.; Eon, D.; Härtwig, J.; Mer-Calfati, C.; Tranchant, N.; Arnault, J. C.; Lafford, T. A.; Baruchel, J.

2017-01-01

Bragg diffraction imaging enables the quality of synthetic single-crystal diamond substrates and their overgrown, mostly doped, diamond layers to be characterized. This is very important for improving diamond-based devices produced for X-ray optics and power electronics applications. The usual first step for this characterization is white-beam X-ray diffraction topography, which is a simple and fast method to identify the extended defects (dislocations, growth sectors, boundaries, stacking faults, overall curvature etc.) within the crystal. This allows easy and quick comparison of the crystal quality of diamond plates available from various commercial suppliers. When needed, rocking curve imaging (RCI) is also employed, which is the quantitative counterpart of monochromatic Bragg diffraction imaging. RCI enables the local determination of both the effective misorientation, which results from lattice parameter variation and the local lattice tilt, and the local Bragg position. Maps derived from these parameters are used to measure the magnitude of the distortions associated with polishing damage and the depth of this damage within the volume of the crystal. For overgrown layers, these maps also reveal the distortion induced by the incorporation of impurities such as boron, or the lattice parameter variations associated with the presence of growth-incorporated nitrogen. These techniques are described, and their capabilities for studying the quality of diamond substrates and overgrown layers, and the surface damage caused by mechanical polishing, are illustrated by examples. PMID:28381981

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michal, V. P., E-mail: vincent.michal@cea.fr

The formalism for analyzing the magnetic field distribution in the vortex lattice of Pauli-limit heavy-electron superconductors is applied to the evaluation of the vortex lattice static linewidth relevant to the muon spin rotation ({mu}SR) experiment. Based on the Ginzburg-Landau expansion for the superconductor free energy, we study the evolution with respect to the external field of the static linewidth both in the limit of independent vortices (low magnetic field) with a variational expression for the order parameter and in the near H{sub c2}{sup P}(T) regime with an extension of the Abrikosov analysis to Pauli-limit superconductors. We conclude that in themore » Ginzburg-Landau regime in the Pauli-limit, anomalous variations of the static linewidth with the applied field are predicted as a result of the superconductor spin response around a vortex core that dominates the usual charge-response screening supercurrents. We propose the effect as a benchmark for studying new puzzling vortex lattice properties recently observed in CeCoIn{sub 5}.« less

Basic electronic properties of iron selenide under variation of structural parameters

NASA Astrophysics Data System (ADS)

Guterding, Daniel; Jeschke, Harald O.; Valentí, Roser

2017-09-01

Since the discovery of high-temperature superconductivity in the thin-film FeSe /SrTiO3 system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the electronic structures that could be realized in iron selenide if the structural parameters could be tuned at liberty. We calculate the momentum dependence of the susceptibility and investigate the symmetry of electron pairing within the random phase approximation. Both the susceptibility and the symmetry of electron pairing depend on the structural parameters in a nontrivial way. These results are consistent with the known experimental behavior of binary iron chalcogenides and, at the same time, reveal two promising ways of tuning superconducting transition temperatures in these materials: on one hand by expanding the iron lattice of FeSe at constant iron-selenium distance and, on the other hand, by increasing the iron-selenium distance with unchanged iron lattice.

Lattice Dynamical, Elastic and Thermodynamical Properties of III-V Semiconductor AlSb, GaSb and Their Mixed Semiconductor Ga_{1-x}AlxSb

NASA Astrophysics Data System (ADS)

Kushwaha, A. K.

2017-07-01

A proposed eleven-parameter three-body shell model is used to study the lattice dynamical properties such as phonon dispersion relations along high symmetry directions, phonon density of states, variation of specific heat and Debye characteristic temperature with absolute temperature, elastic constants and related properties for III-V semiconductor AlSb, GaSb and their mixed semiconductor Ga_{1-x}AlxSb having zinc-blende structure. We found an overall good agreement with the available experimental and theoretical results available in the literature.

Chiral helimagnetic state in a Kondo lattice model with the Dzyaloshinskii-Moriya interaction

NASA Astrophysics Data System (ADS)

Okumura, Shun; Kato, Yasuyuki; Motome, Yukitoshi

2018-05-01

Monoaxial chiral magnets can form a noncollinear twisted spin structure called the chiral helimagnetic state. We study magnetic properties of such a chiral helimagnetic state, with emphasis on the effect of itinerant electrons. Modeling a monoaxial chiral helimagnet by a one-dimensional Kondo lattice model with the Dzyaloshinskii-Moriya interaction, we perform a variational calculation to elucidate the stable spin configuration in the ground state. We obtain a chiral helimagnetic state as a candidate for the ground state, whose helical pitch is modulated by the model parameters: the Kondo coupling, the Dzyaloshinski-Moriya interaction, and electron filling.

New way for determining electron energy levels in quantum dots arrays using finite difference method

NASA Astrophysics Data System (ADS)

Dujardin, F.; Assaid, E.; Feddi, E.

2018-06-01

Electronic states are investigated in quantum dots arrays, depending on the type of cubic Bravais lattice (primitive, body centered or face centered) according to which the dots are arranged, the size of the dots and the interdot distance. It is shown that the ground state energy level can undergo significant variations when these parameters are modified. The results were obtained by means of finite difference method which has proved to be easily adaptable, efficient and precise. The symmetry properties of the lattice have been used to reduce the size of the Hamiltonian matrix.

Hard-thermal-loop perturbation theory to two loops

NASA Astrophysics Data System (ADS)

Andersen, Jens O.; Braaten, Eric; Petitgirard, Emmanuel; Strickland, Michael

2002-10-01

We calculate the pressure for pure-glue QCD at high temperature to two-loop order using hard-thermal-loop (HTL) perturbation theory. At this order, all the ultraviolet divergences can be absorbed into renormalizations of the vacuum energy density and the HTL mass parameter. We determine the HTL mass parameter by a variational prescription. The resulting predictions for the pressure fail to agree with results from lattice gauge theory at temperatures for which they are available.

FAST TRACK COMMUNICATION: Variation of equation of state parameters in the Mg2(Si1 - xSnx) alloys

NASA Astrophysics Data System (ADS)

Pulikkotil, J. J.; Alshareef, H. N.; Schwingenschlögl, U.

2010-09-01

Thermoelectric performance peaks up for intermediate Mg2(Si1 - xSnx) alloys, but not for isomorphic and isoelectronic Mg2(Si1 - xGex) alloys. A comparative study of the equation of state parameters is performed using density functional theory, Green's function technique, and the coherent potential approximation. Anomalous variation of the bulk modulus is found in Mg2(Si1 - xSnx) but not in the Mg2(Si1 - xGex) analogs. Assuming a Debye model, linear variations of the unit cell volume and pressure derivative of the bulk modulus suggest that lattice effects are important for the thermoelectric response. From the electronic structure perspective, Mg2(Si1 - xSnx) is distinguished by a strong renormalization of the anion-anion hybridization.

Growth of coincident site lattice matched semiconductor layers and devices on crystalline substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J

2013-08-13

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a substrate having a crystalline surface with a known lattice parameter (a). The method further includes growing a crystalline semiconductor layer on the crystalline substrate surface by coincident site lattice matched epitaxy, without any buffer layer between the crystalline semiconductor layer and the crystalline surface of the substrate. The crystalline semiconductor layer will be prepared to have a lattice parameter (a') that is related to the substrate lattice parameter (a). The lattice parameter (a') maybe related to the lattice parameter (a) by a scaling factor derived from a geometric relationship between the respective crystal lattices.

Variational theory of valence fluctuations: Ground states and quasiparticle excitations of the Anderson lattice model

NASA Astrophysics Data System (ADS)

Brandow, B. H.

1986-01-01

A variational study of ground states of the orbitally nondegenerate Anderson lattice model, using a wave function with one variational parameter per Bloch state k, has been extended to deal with essentially metallic systems having a nonintegral number of electrons per site. Quasiparticle excitations are obtained by direct appeal to Landau's original definition for interacting Fermi liquids, scrEqp(k,σ)=δEtotal/δn qp(k,σ). This approach provides a simple and explicit realization of the Luttinger picture of a periodic Fermi liquid. A close correspondence is maintained between the ``interacting'' (U=∞) system and the corresponding ``noninteracting'' (U=0) case, i.e., ordinary band theory; the result can be described as a renormalized band or renormalized hybridization theory. The occupation-number distribution for the conduction orbitals displays a finite discontinuity at the Fermi surface. If the d-f hybridization is nonzero throughout the Brillouin zone, the quasiparticle spectrum will always exhibit a gap, although this gap becomes exponentially small (i.e., of order TK) in the Kondo-lattice regime. In the ``ionic'' case with precisely two electrons per site, such a system may therefore exhibit an insulating (semiconducting) gap. The quasiparticle state density exhibits a prominent spike on each side of the spectral gap, just as in the elementary hybridization model (the U=0 case). For the metallic case, with a nonintegral number of electrons per site, the Fermi level falls within one of the two sharp density peaks. The effective mass at the Fermi surface tends to be very large; enhancements by a factor >~102 are quite feasible. The foregoing variational theory has also been refined by means of a trial wave function having two variational parameters per Bloch state k. The above qualitative features are all retained, with some quantitative differences, but there are also some qualitatively new features. The most interesting of these is the appearance, within the Kondo regime, of a significant quasiparticle contribution to the f spectral weight in the vicinity of ɛf. The present ``one-parameter'' and ``two-parameter'' versions can be viewed as lattice generalizations of the first two approximations of the (1/Nf)-expansion school, although our treatment of lattice aspects departs from strict 1/Nf methodology. The two versions have Wilson ratios ≡1 and ≠1, respectively, consistent with (1/Nf)-expansion studies of the single-impurity model, and a number of other features likewise show good correspondence with (1/Nf)-expansion results. Implications are presented for the finite-temperature behaviors of several properties, especially the specific heat and electrical resistivity. Comparison with experiment then leads to some inferences about the band structures of heavy-fermion materials. A new mechanism is presented for breakup of the coherent Fermi-liquid behavior, as temperature is increased. There are two main approximations: (a) Neglect of the ``site exclusion'' problem, i.e., within cluster-expansion terms we ignore the requirement that interacting sites must all be distinct. (b) Assumption of a low density of excited quasiparticles (those excited from the ``far'' side of the hybridization gap) limits the present treatment to very low temperatures, T<

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Neuefiend, J.; Weber, H.-P.; Proffen, T.; VonDreele, R.; Palosz, W.;

Rocking curve imaging of high quality sapphire crystals in backscattering geometry

DOE PAGES

Jafari, A.; European Synchrotron Radiation Facility; Univ. of Liege,; ...

2017-01-23

Here, we report on the characterization of high quality sapphire single crystals suitable for high-resolution X-ray optics at high energy. Investigations using rocking curve imaging reveal the crystals to be of uniformly good quality at the level of ~10 -4 in lattice parameter variations, deltad/d. But, investigations using backscattering rocking curve imaging with lattice spacing resolution of deltad/d ~ 5.10 -8 shows very diverse quality maps for all crystals. Our results highlight nearly ideal areas with edge length of 0.2-0.5 mm in most crystals, but a comparison of the back re ection peak positions shows that even neighboring ideal areasmore » exhibit a relative difference in the lattice parameters on the order of deltad/d = 10-20.10 -8; this is several times larger than the rocking curve width. Furthermore, the stress-strain analysis suggests that an extremely stringent limit on the strain at a level of ~100 kPa in the growth process is required in order to produce crystals with large areas of the quality required for X-ray optics at high energy.« less

N-Ω Interaction from High-Energy Heavy Ion Collisions

NASA Astrophysics Data System (ADS)

Morita, Kenji; Ohnishi, Akira; Hatsuda, Tetsuo

We discuss possible observation of the N-Ω interaction from intensity correlation function in high energy heavy ion collisions. Recently a lattice QCD simulation by the HAL QCD collaboration predicts the existence of a N-Ω bound state in the 5S2 channel. We adopt the N-Ω interaction potential obtained by the lattice simulation and use it to calculate the N-Ω correlation function. We also study the variation of the correlation function with respect to the change of the binding energy and scattering parameters. Our result indicates that heavy ion collisions at RHIC and LHC may provide information on the possible existence of the N-Ω dibaryon.

Influences of Sr dose on the crystal structure parameters and Sr distributions of Sr-incorporated hydroxyapatite.

PubMed

Guo, D G; Hao, Y Z; Li, H Y; Fang, C Q; Sun, L J; Zhu, H; Wang, J; Huang, X F; Ni, P F; Xu, K W

2013-10-01

Stoichiometric strontium-incorporated hydroxyapatite (Sr-HA) with different Sr concentrations [Sr/(Sr+Ca)] were synthesized using a wet chemical approach and characterized by X-ray diffraction, Fourier-transformed infrared absorption, X-ray photoelectron spectroscopy, and Rietveld Structure Refinement. The crystal lattice parameter, Sr distribution, chemical state of Sr, and also the relationships between their variations and the Sr concentrations have been intensively studied. The results show that both the crystal lattice parameters and crystal plane space of Sr-HA remarkably increase with the Sr concentration increasing. Whether Sr preferably occupies the Ca(I) site or Ca(II) site after incorporated into apatite lattice depends on the Sr number incorporated into apatite. All the Sr ions completely occupy the Ca(II) sites when the Sr concentration is below 5%. With the exception of partial Sr ions occupying the Ca(II) sites, the other Sr ions start to occupy the Ca(I) sites when the Sr concentration doped in HA is beyond 10%. The ratio of Sr ions occupying the Ca(I) sites increases with the further raising Sr concentration up to 20%. The Sr ions inherit the chemical state and environment of the original Ca(I) or Ca(II) site after incorporated into apatite. Copyright © 2013 Wiley Periodicals, Inc.

Temperature and pressure dependent structural and thermo-physical properties of quaternary CoVTiAl alloy

NASA Astrophysics Data System (ADS)

Yousuf, Saleem; Gupta, Dinesh C.

2017-09-01

Investigation of band structure and thermo-physical response of new quaternary CoVTiAl Heusler alloy within the frame work of density functional theory has been analyzed. 100% spin polarization with ferromagnetic stable ground state at the optimized lattice parameter of 6.01 Å is predicted for the compound. Slater-Pauling rule for the total magnetic moment of 3 μB and an indirect semiconducting behavior is also seen for the compound. In order to perfectly analyze the thermo-physical response, the lattice thermal conductivity and thermodynamic properties have been calculated. Thermal effects on some macroscopic properties of CoVTiAl are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variations of the lattice constant, volume expansion coefficient, heat capacities, and Debye temperature with pressure and temperature in the ranges of 0 GPa to 15 GPa and 0 K to 800 K have been obtained.

Transmission Electron Microscope Measures Lattice Parameters

NASA Technical Reports Server (NTRS)

Pike, William T.

1996-01-01

Convergent-beam microdiffraction (CBM) in thermionic-emission transmission electron microscope (TEM) is technique for measuring lattice parameters of nanometer-sized specimens of crystalline materials. Lattice parameters determined by use of CBM accurate to within few parts in thousand. Technique developed especially for use in quantifying lattice parameters, and thus strains, in epitaxial mismatched-crystal-lattice multilayer structures in multiple-quantum-well and other advanced semiconductor electronic devices. Ability to determine strains in indivdual layers contributes to understanding of novel electronic behaviors of devices.

Cation displacements and the structures of the superconducting pyrochlore osmates AOs2O6 ( A=K , Rb, and Cs)

NASA Astrophysics Data System (ADS)

Galati, Rosa; Simon, Charles; Henry, Paul F.; Weller, Mark T.

2008-03-01

Variable temperature, 2K

Solid solutions of gadolinium doped zinc oxide nanorods by combined microwave-ultrasonic irradiation assisted crystallization

NASA Astrophysics Data System (ADS)

Kiani, Armin; Dastafkan, Kamran; Obeydavi, Ali; Rahimi, Mohammad

2017-12-01

Nanocrystalline solid solutions consisting of un-doped and gadolinium doped zinc oxide nanorods were fabricated by a modified sol-gel process utilizing combined ultrasonic-microwave irradiations. Polyvinylpyrrolidone, diethylene glycol, and triethylenetetramine respectively as capping, structure directing, and complexing agents were used under ultrasound dynamic aging and microwave heating to obtain crystalline nanorods. Crystalline phase monitoring, lattice parameters and variation, morphology and shape, elemental analysis, functional groups, reducibility, and the oxidation state of emerged species were examined by PXRD, FESEM, TEM, EDX, FTIR, micro Raman, H2-TPR, and EPR techniques. Results have verified that irradiation mechanism of gelation and crystallization reduces the reaction time, augments the crystal quality, and formation of hexagonal close pack structure of Wurtzite morphology. Besides, dissolution of gadolinium within host lattice involves lattice deformation, unit cell distortion, and angular position variation. Structure related shape and growth along with compositional purity were observed through microscopic and spectroscopic surveys. Furthermore, TPR and EPR studies elucidated more detailed behavior upon exposure to the exerted irradiations and subsequent air-annealing including the formed oxidation states and electron trapping centers, presence of gadolinium, zinc, and oxygen disarrays and defects, as well as alteration in the host unit cell via gadolinium addition.

Ab-initio study on the absorption spectrum of color change sapphire based on first-principles calculations with considering lattice relaxation-effect

NASA Astrophysics Data System (ADS)

Novita, Mega; Nagoshi, Hikari; Sudo, Akiho; Ogasawara, Kazuyoshi

2018-01-01

In this study, we performed an investigation on α-Al2O3: V3+ material, or the so-called color change sapphire, based on first-principles calculations without referring to any experimental parameter. The molecular orbital (MO) structure was estimated by the one-electron MO calculations using the discrete variational-Xα (DV-Xα) method. Next, the absorption spectra were estimated by the many-electron calculations using the discrete variational multi-electron (DVME) method. The effect of lattice relaxation on the crystal structures was estimated based on the first-principles band structure calculations. We performed geometry optimizations on the pure α-Al2O3 and with the impurity V3+ ion using Cambridge Serial Total Energy Package (CASTEP) code. The effect of energy corrections such as configuration dependence correction and correlation correction was also investigated in detail. The results revealed that the structural change on the α-Al2O3: V3+ resulted from the geometry optimization improved the calculated absorption spectra. By a combination of both the lattice relaxation-effect and the energy correction-effect improve the agreement to the experiment fact.

Spin-phonon and lattice contributions to the ground-state splitting of Gd3+ and Eu2+ in scheelite crystals

NASA Astrophysics Data System (ADS)

Gorlov, A. D.

2015-07-01

The EPR spectra of Gd3+ in CaWO4 single crystals have been studied at temperatures T = 1.8, 4.2, and 114-300 K, and the temperature dependence of the parameters b {/n m } ( T) of the spin Hamiltonian has been found. The behavior of b {2/0}( T) has been analyzed. The spin-phonon and static lattice contributions b {2/0}( F) and b {2/0}( L) to b {2/0}( T) have been revealed. For this purpose, the variation of b {2/0}( L) has been calculated taking into account the thermal shifts of oxygen ions in CaWO4. Similar analysis has been carried out for CaWO4: Eu2+ based on the EPR data of other authors (Bronstein, Voterra and Harvey, Kiefte). It has been shown that at b {2/0}( F) > 0, the variation of b {2/0}( F) as a function of T for these impurity centers is described well by the Pfister model and a sign change of b {2/0}( T) for Eu2+ is determined by thermal expansion of the lattice.

Synthesis and dielectric properties of zinc oxide nanoparticles using a biotemplate

DOE Office of Scientific and Technical Information (OSTI.GOV)

P, Sharmila P, E-mail: sharmilavishram@gmail.com; Tharayil, Nisha J., E-mail: nishajohntharayil@gmail.com

Zinc Oxide nanoparticles are synthesized using DNA as capping agent. Zinc oxide nanoparticles are synthesized using DNA as a capping agent. Structural and morphological characterizations are done using SEM, FTIR and XRD. The particle size and lattice parameters are calculated from the diffraction data. The optical properties are studied using UV-Vis absorption spectroscopy and bandgap variation with temperature is determined. The dielectric property of nanoparticles is studied by varying temperature and frequency. The dielectric constant and dispersion parameters are found out. Method of Cole-Cole analysis is used to study the high temperature dispersion of relaxation time. The variation of bothmore » AC and DC conductivity are studied and activation energy calculated.« less

Enhancement of the in-field Jc of MgB2 via SiCl4 doping

NASA Astrophysics Data System (ADS)

Wang, Xiao-Lin; Dou, S. X.; Hossain, M. S. A.; Cheng, Z. X.; Liao, X. Z.; Ghorbani, S. R.; Yao, Q. W.; Kim, J. H.; Silver, T.

2010-06-01

We present the following results. (1) We introduce a doping source for MgB2 , liquid SiCl4 , which is free of C, to significantly enhance the irreversibility field (Hirr) , the upper critical field (Hc2) , and the critical current density (Jc) with a little reduction in the critical temperature (Tc) . (2) Although Si can not be incorporated into the crystal lattice, a significant reduction in the a -axis lattice parameter was found, to the same extent as for carbon doping. (3) Based on the first-principles calculation, it is found that it is reliable to estimate the C concentration just from the reduction in the a -lattice parameter for C-doped MgB2 polycrystalline samples that are prepared at high sintering temperatures, but not for those prepared at low sintering temperatures. Strain effects and magnesium deficiency might be reasons for the a -lattice reduction in non-C or some of the C-added MgB2 samples. (4) The SiCl4 -doped MgB2 shows much higher Jc with superior field dependence above 20 K compared to undoped MgB2 and MgB2 doped with various carbon sources. (5) We introduce a parameter, RHH (Hc2/Hirr) , which can clearly reflect the degree of flux-pinning enhancement, providing us with guidance for further enhancing Jc . (6) It was found that spatial variation in the charge-carrier mean free path is responsible for the flux-pinning mechanism in the SiCl4 treated MgB2 with large in-field Jc .

Lattice Parameter Behavior with Different Nd and O Concentrations in (U 1-yNd y)O 2±x Solid Solution

DOE PAGES

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.; ...

2016-02-02

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Lattice matched crystalline substrates for cubic nitride semiconductor growth

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2015-02-24

Disclosed embodiments include methods of fabricating a semiconductor layer or device and devices fabricated thereby. The methods include, but are not limited to, providing a substrate having a cubic crystalline surface with a known lattice parameter and growing a cubic crystalline group III-nitride alloy layer on the cubic crystalline substrate by coincident site lattice matched epitaxy. The cubic crystalline group III-nitride alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter of the substrate (a). The group III-nitride alloy may be a cubic crystalline In.sub.xGa.sub.yAl.sub.1-x-yN alloy. The lattice parameter of the In.sub.xGa.sub.yAl.sub.1-x-yN or other group III-nitride alloy may be related to the substrate lattice parameter by (a')= 2(a) or (a')=(a)/ 2. The semiconductor alloy may be prepared to have a selected band gap.

A variational theory of Hall effect of Anderson lattice model: Application to colossal magnetoresistance manganites (Re1-x Ax MnO3)

NASA Astrophysics Data System (ADS)

Panwar, Sunil; Kumar, Vijay; Singh, Ishwar

2017-10-01

An anomalous Hall constant RH has been observed in various rare earth manganites doped with alkaline earths namely Re1-xAxMnO3 (where Re = La, Pr, Nd etc., and A = Ca, Sr, Ba etc.) which exhibit colossal magnetoresistance (CMR), metal- insulator transition and many other poorly understood phenomena. We show that this phenomenon of anomalous Hall constant can be understood using two band (ℓ-b) Anderson lattice model Hamiltonian alongwith (ℓ-b) hybridization recently studied by us for manganites in the strong electron-lattice Jahn-Teller (JT) coupling regime an approach similar to the two - fluid models. We use a variational method in this work to study the temperature variation of Hall constant RH (T) in these compounds. We have already used this variational method to study the zero field electrical resistivity ρ (T) and magnetic susceptibility of doped CMR manganites. In the present study, we find that the Hall constant RH (T) reduces with increasing magnetic field parameters h&m and the metal-insulator transition temperature (Tρ) shifts towards higher temperature region. We have also observed the role of the model parameters e.g. local Coulomb repulsion U, Hund's rule coupling JH between eg spins and t2g spins, ferromagnetic nearest neighbor exchange coupling JF between t2g core spins and hybridization Vk between ℓ-polarons and d-electrons on Hall constant RH (T) of these materials at different magnetic fields. Here we find that RH (T) for a particular value of h and m shows a rapid initial increase, followed by a sharp peak at low temperature say 50 K in our case and a slow decrease at high temperatures, resembling with the key feature of many CMR compounds like La0.8Ba0.2 MnO3.The magnitude of RH (T) reduces and the anomaly (sharp peak) in RH becomes broader and shifts towards higher temperature region on increasing Vk or JH or doping x and even vanishes on further increasing these parameters. Our results of anomalous Hall constant (RH) have same qualitative behavior as the zero-field electrical resistivity. Moreover Hall Constant (RH) shows positive values indicating that the carriers in these manganites are holes.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Seung Min; Knight, Travis W.; Voit, Stwart L.

The solid solution of (U1-yFPy)O- 2±x, has the same fluorite structure as UO 2±x lambda, and the lattice parameter is affected by dissolved fission product and oxygen concentrations. We investigated the relation between the lattice parameter and the concentrations of neodymium and oxygen in the fluorite structure of (U 1-yNd y)O 2±x using X-ray diffraction. Moreover, the lattice parameter behavior in the (U 1-yNd y)O 2±x, solid solution shows a linear change as a function of the oxygen-to-metal ratio and solubility of neodymium. The lattice parameter depends on the radii of ions forming the fluorite structure and also can bemore » expressed by a particular rule (modified Vegard's law). Furthermore, the numerical analyses of the lattice parameters for the stoichiometric and nonstoichionietric solid solutions were conducted, and the lattice parameter model for the (U1-yNdy)O 2±x, solid solution was assessed. There is a very linear relationship between the lattice parameter and the Nd and O concentration for the stoichiometry and nonstoichiometry of the (U 1-yNd y)O 2±x solid solution was verified.« less

Thin film growth of CaFe2As2 by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Hatano, T.; Kawaguchi, T.; Fujimoto, R.; Nakamura, I.; Mori, Y.; Harada, S.; Ujihara, T.; Ikuta, H.

2016-01-01

Film growth of CaFe2As2 was realized by molecular beam epitaxy on six different substrates that have a wide variation in the lattice mismatch to the target compound. By carefully adjusting the Ca-to-Fe flux ratio, we obtained single-phase thin films for most of the substrates. Interestingly, an expansion of the CaFe2As2 lattice to the out-of-plane direction was observed for all films, even when an opposite strain was expected. A detailed microstructure observation of the thin film grown on MgO by transmission electron microscope revealed that it consists of cube-on-cube and 45°-rotated domains. The latter domains were compressively strained in plane, which caused a stretching along the c-axis direction. Because the domains were well connected across the boundary with no appreciable discontinuity, we think that the out-of-plane expansion in the 45°-rotated domains exerted a tensile stress on the other domains, resulting in the unexpectedly large c-axis lattice parameter, despite the apparently opposite lattice mismatch.

Role of biaxial strain and microscopic ordering for structural and electronic properties of InxGa1 -xN

NASA Astrophysics Data System (ADS)

Cui, Ying; Lee, Sangheon; Freysoldt, Christoph; Neugebauer, Jörg

2015-08-01

The structural and electronic properties of InxGa1 -xN alloys are studied as a function of c -plane biaxial strain and In ordering by density functional theory with the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. A nonlinear variation of the c lattice parameter with In content is observed in biaxial strain and should be taken into account when deducing In content from interplanar distances. From compressive to tensile strain, the character of the top valence-band state changes, leading to a nonlinear variation of the band gap in InxGa1 -xN . Interestingly, the well-known bowing of the InxGa1 -xN band gap is largely removed for alloys grown strictly coherently on GaN, while the actual values for band gaps at x <0.33 are hardly affected by strain. Ordering plays a minor role for lattice constants but may induce changes of the band gap up to 0.15 eV.

Safe and simple detection of sparse hydrogen by Pd-Au alloy/air based 1D photonic crystal sensor

NASA Astrophysics Data System (ADS)

Mitra, S.; Biswas, T.; Chattopadhyay, R.; Ghosh, J.; Bysakh, S.; Bhadra, S. K.

2016-11-01

A simple integrated hydrogen sensor using Pd-Au alloy/air based one dimensional photonic crystal with an air defect layer is theoretically modeled. Structural parameters of the photonic crystal are delicately scaled to generate photonic band gap frequencies in a visible spectral regime. An optimized defect thickness permits a localized defect mode operating at a frequency within the photonic band gap region. Hydrogen absorption causes modification in the band gap characteristics due to variation of refractive index and lattice parameters of the alloy. As a result, the transmission peak appeared due to the resonant defect state gets shifted. This peak shifting is utilized to detect sparse amount of hydrogen present in the surrounding environment. A theoretical framework is built to calculate the refractive index profile of hydrogen loaded alloy using density functional theory and Bruggeman's effective medium approximation. The calculated refractive index variation of Pd3Au alloy film due to hydrogen loading is verified experimentally by measuring the reflectance characteristics. Lattice expansion properties of the alloy are studied through X-ray diffraction analyses. The proposed structure shows about 3 nm red shift of the transmission peak for a rise of 1% atomic hydrogen concentration in the alloy.

Evolution of magnetic Dirac bosons in a honeycomb lattice

NASA Astrophysics Data System (ADS)

Boyko, D.; Balatsky, A. V.; Haraldsen, J. T.

2018-01-01

We examine the presence and evolution of magnetic Dirac nodes in the Heisenberg honeycomb lattice. Using linear spin theory, we evaluate the collinear phase diagram as well as the change in the spin dynamics with various exchange interactions. We show that the ferromagnetic structure produces bosonic Dirac and Weyl points due to the competition between the interactions. Furthermore, it is shown that the criteria for magnetic Dirac nodes are coupled to the magnetic structure and not the overall crystal symmetry, where the breaking of inversion symmetry greatly affects the antiferromagnetic configurations. The tunability of the nodal points through variation of the exchange parameters leads to the possibility of controlling Dirac symmetries through an external manipulation of the orbital interactions.

Bond Dilution Effects on Bethe Lattice the Spin-1 Blume-Capel Model

NASA Astrophysics Data System (ADS)

Albayrak, Erhan

2017-09-01

The bond dilution effects are investigated for the spin-1 Blume-Capel model on the Bethe lattice by using the exact recursion relations. The bilinear interaction parameter is either turned on ferromagnetically with probability p or turned off with probability 1 - p between the nearest-neighbor spins. The thermal variations of the order-parameters are studied in detail to obtain the phase diagrams on the possible planes spanned by the temperature (T), probability (p) and crystal field (D) for the coordination numbers q = 3, 4, and 6. The lines of the second-order phase transitions, Tc-lines, combined with the first-order ones, Tt-lines, at the tricritical points (TCP) are always found for any p and q on the (T, D)-planes. It is also found that the model gives only Tc-lines, Tc-lines combined with the Tt-lines at the TCP’s and only Tt-lines with the consecutively decreasing values of D on the (T, p)-planes for all q.

Modified screening interaction potential on dust lattice waves in dusty plasma ring

NASA Astrophysics Data System (ADS)

He, Kerong; Chen, Hui; Liu, Sanqiu

2017-05-01

In the present paper, the modified screening interaction potential was adopted to investigate the dust lattice waves in dusty ring. Firstly, the influence of parameter ε on the modified screening interaction potential was analyzed; and it was found that the parameter ε has a long-range effect on the pairwise interaction between the particles. Secondly, the dispersion relations of longitudinal and transverse waves are obtained, and the effect of long-range action parameter ε, dimensionless lattice parameter α and dimensionless shielding parameter \\tilde{κ } on the dust lattice waves propagation in dusty ring are studied. Some interesting phenomena, such as the coupling of longitudinal and transverse waves, and instabilities of transverse waves are found, which are in good agreement with some previous works. Finally, the transverse wave instabilities and the relevant critical lattice parameter αc are presented and discussed.

Elastic and failure response of imperfect three-dimensional metallic lattices: the role of geometric defects induced by Selective Laser Melting

NASA Astrophysics Data System (ADS)

Liu, Lu; Kamm, Paul; García-Moreno, Francisco; Banhart, John; Pasini, Damiano

2017-10-01

This paper examines three-dimensional metallic lattices with regular octet and rhombicuboctahedron units fabricated with geometric imperfections via Selective Laser Sintering. We use X-ray computed tomography to capture morphology, location, and distribution of process-induced defects with the aim of studying their role in the elastic response, damage initiation, and failure evolution under quasi-static compression. Testing results from in-situ compression tomography show that each lattice exhibits a distinct failure mechanism that is governed not only by cell topology but also by geometric defects induced by additive manufacturing. Extracted from X-ray tomography images, the statistical distributions of three sets of defects, namely strut waviness, strut thickness variation, and strut oversizing, are used to develop numerical models of statistically representative lattices with imperfect geometry. Elastic and failure responses are predicted within 10% agreement from the experimental data. In addition, a computational study is presented to shed light into the relationship between the amplitude of selected defects and the reduction of elastic properties compared to their nominal values. The evolution of failure mechanisms is also explained with respect to strut oversizing, a parameter that can critically cause failure mode transitions that are not visible in defect-free lattices.

A simple method of obtaining concentration depth-profiles from X-ray diffraction

NASA Technical Reports Server (NTRS)

Wiedemann, K. E.; Unnam, J.

1984-01-01

The construction of composition profiles from X-ray intensity bands was investigated. The intensity band-to-composition profile transformation utilizes a solution which can be easily evaluated. The technique can be applied to thin films and thick speciments for which the variation of lattice parameters, linear absorption coefficient, and reflectivity with composition are known. A deconvolution scheme with corrections for the instrumental broadening and ak-alfadoublet is discussed.

The structural and magnetic investigation of ( x) BiFe0.95Co0.05O3: (1- x) La0.7Ca0.3MnO3 composites

NASA Astrophysics Data System (ADS)

Zhang, Hongguang; Fu, Dexiang; Wang, Yang; Xie, Liang; Li, Yongtao; Chen, Wei

2017-12-01

The structural and magnetic behaviors are studied in the composites ( x) BiFe0.95Co0.05O3: (1- x) La0.7Ca0.3MnO3. An influence on the lattice parameters and magnetic states of BiFe0.95Co0.05O3 (BFCO) to the La0.7Ca0.3MnO3 (LCMO) are investigated. Although the variation of the relative X-ray intensity of LCMO to BFCO with composition ( x) in XRD patterns and the randomly distributed small nanoparticle of LCMO ( 200 nm) mixed in the large nanoparticle of BFCO ( 900 nm) given by SEM images indicate an almost immiscibility of BFCO and LCMO in composites obtained by solid solution method, an obvious change of lattice parameters indicates their mutual influence on lattice structure. A detail magnetic investigation of the composites shows that the Griffiths phase is increased with increase of composition x due to the incorporation of ferromagnetism of BFCO to the paramagnetic phase of LCMO. An approximate magnetic phase diagram for the composites is established, which would be helpful for understanding the magnetic singularity of the composites with colossal magnetoresistance and multiferroics.

Proposal for generating synthetic magnetic fields in hexagonal optical lattices

NASA Astrophysics Data System (ADS)

Tian, Binbin; Endres, Manuel; Pekker, David

2015-05-01

We propose a new approach to generating synthetic magnetic fields in ultra cold atom systems that does not rely on either Raman transitions nor periodic drive. Instead, we consider a hexagonal optical lattice produced by the intersection of three laser beams at 120 degree angles, where the intensity of one or more of the beams is spatially non-uniform. The resulting optical lattice remains hexagonal, but has spatially varying hopping matrix elements. For atoms near the Dirac points, these spatial variations appear as a gauge field, similar to the fictitious gauge field that is induced for for electrons in strained graphene. We suggest that a robust way to generate a gauge field that corresponds to a uniform flux is to aligning three gaussian beams to intersect in an equilateral triangle. Using realistic experimental parameters, we show how the proposed setup can be used to observe cyclotron motion of an atom cloud - the conventional Hall effect and distinct Landau levels - the integer quantum Hall effect.

Gap Solitons of Superfluid Fermi Gas in FS Optical Lattices

NASA Astrophysics Data System (ADS)

Chen, Yan; Zhang, Ke-Zhi; He, Yong-Lin; Liu, Zhen-Lai; Zhu, Liao

2018-01-01

By employing the mean-field theory and hydrodynamic scheme, we study the gap solitons of superfluid Fermi gas in Fourier-Synthesized(FS) optical lattices. By means of numerical methods and variational approximation, the atomic interaction, the chemical potential, the potential depth of the lattice and relative phase of the Fermi system are derived along the Bose-Enstein condensation(BEC)side to the Bardeen-Cooper-Schrieffer (BCS)side. It means that the condition exciting gap solitons is obtained. Moreover, we analyze the fundamental gap soltions of the superfluid Fermi gas. It is found that the relative phase α impacts greatly on the properties of fundamental gap solitons for superfluid Fermi gas. Especially, the nonlinearity interaction term g decreases with α. Add, due to Fermi pressure, curvature changes of g in the BEC limit( γ = 1, here, γ is a function of an interaction parameter) is larger than that at unitary ( γ = 2/3). Spatial distribution of gap solitons exhibit very obvious different when the system transit from the BEC side to BCS side.

Generalization of Equivalent Crystal Theory to Include Angular Dependence

NASA Technical Reports Server (NTRS)

Ferrante, John; Zypman, Fredy R.

2004-01-01

In the original Equivalent Crystal Theory, each atomic site in the real crystal is assigned an equivalent lattice constant, in general different from the ground state one. This parameter corresponds to a local compression or expansion of the lattice. The basic method considers these volumetric transformations and, in addition, introduces the possibility that the reference lattice is anisotropically distorted. These distortions however, were introduced ad-hoc. In this work, we generalize the original Equivalent Crystal Theory by systematically introducing site-dependent directional distortions of the lattice, whose corresponding distortions account for the dependence of the energy on anisotropic local density variations. This is done in the spirit of the original framework, but including a gradient term in the density. This approach is introduced to correct a deficiency in the original Equivalent Crystal Theory and other semiempirical methods in quantitatively obtaining the correct ratios of the surface energies of low index planes of cubic metals (100), (110), and (111). We develop here the basic framework, and apply it to the calculation of Fe (110) and Fe (111) surface energy formation. The results, compared with first principles calculations, show an improvement over previous semiempirical approaches.

Bulk diffusion in a kinetically constrained lattice gas

NASA Astrophysics Data System (ADS)

Arita, Chikashi; Krapivsky, P. L.; Mallick, Kirone

2018-03-01

In the hydrodynamic regime, the evolution of a stochastic lattice gas with symmetric hopping rules is described by a diffusion equation with density-dependent diffusion coefficient encapsulating all microscopic details of the dynamics. This diffusion coefficient is, in principle, determined by a Green-Kubo formula. In practice, even when the equilibrium properties of a lattice gas are analytically known, the diffusion coefficient cannot be computed except when a lattice gas additionally satisfies the gradient condition. We develop a procedure to systematically obtain analytical approximations for the diffusion coefficient for non-gradient lattice gases with known equilibrium. The method relies on a variational formula found by Varadhan and Spohn which is a version of the Green-Kubo formula particularly suitable for diffusive lattice gases. Restricting the variational formula to finite-dimensional sub-spaces allows one to perform the minimization and gives upper bounds for the diffusion coefficient. We apply this approach to a kinetically constrained non-gradient lattice gas in two dimensions, viz. to the Kob-Andersen model on the square lattice.

Lattice parameters guide superconductivity in iron-arsenides

NASA Astrophysics Data System (ADS)

Konzen, Lance M. N.; Sefat, Athena S.

2017-03-01

The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.

Lattice parameters guide superconductivity in iron-arsenides.

PubMed

Konzen, Lance M N; Sefat, Athena S

2017-03-01

The discovery of superconducting materials has led to their use in technological marvels such as magnetic-field sensors in MRI machines, powerful research magnets, short transmission cables, and high-speed trains. Despite such applications, the uses of superconductors are not widespread because they function much below room-temperature, hence the costly cooling. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), much intense effort has tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped 'parent' materials that undergo a superconducting transition upon small chemical substitutions in them. As it is currently unclear which 'dopants' can favor superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-arsenide-based crystals (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce 'in-plane' superconductivity. The review of lattice parameter trends in iron-arsenides presented here should guide synthesis of new materials and provoke theoretical input, giving clues for HTS.

Lattice parameters guide superconductivity in iron-arsenides

DOE PAGES

Konzen, Lance M. N.; Sefat, Athena S.

2017-01-12

The discovery of superconducting materials has led to their use in modern technological marvels, such as magnetic field sensors in MRI machines, powerful research magnets, and high-speed trains. Despite such applications, the uses of superconductors are not widespread due to high cooling costs. Since the discovery of Cu- and Fe-based high-temperature superconductors (HTS), numerous studies have tried to explain and understand the superconducting phenomenon. While no exact explanations are given, several trends are reported in relation to the materials basis in magnetism and spin excitations. In fact, most HTS have antiferromagnetic undoped ‘parent’ materials that undergo a superconducting transition uponmore » small chemical substitutions in them. As it is currently unclear which ‘dopants’ can favor of superconductivity, this manuscript investigates crystal structure changes upon chemical substitutions, to find clues in lattice parameters for the superconducting occurrence. We review the chemical substitution effects on the crystal lattice of iron-based materials (2008 to present). We note that (a) HTS compounds have nearly tetragonal structures with a-lattice parameter close to 4 Å, and (b) superconductivity can depend strongly on the c-lattice parameter changes with chemical substitution. For example, a decrease in c-lattice parameter is required to induce ‘in-plane’ superconductivity. The review of lattice parameter trends in iron-based superconductors presented here, should guide synthesis of new materials and give clues for superconductivity.« less

Two-loop hard-thermal-loop thermodynamics with quarks

NASA Astrophysics Data System (ADS)

Andersen, Jens O.; Petitgirard, Emmanuel; Strickland, Michael

2004-08-01

We calculate the quark contribution to the free energy of a hot quark-gluon plasma to two-loop order using hard-thermal-loop (HTL) perturbation theory. All ultraviolet divergences can be absorbed into renormalizations of the vacuum energy and the HTL quark and gluon mass parameters. The quark and gluon HTL mass parameters are determined self-consistently by a variational prescription. Combining the quark contribution with the two-loop HTL perturbation theory free energy for pure glue we obtain the total two-loop QCD free energy. Comparisons are made with lattice estimates of the free energy for Nf=2 and with exact numerical results obtained in the large-Nf limit.

Lattice matched semiconductor growth on crystalline metallic substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2013-11-05

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a metal or metal alloy substrate having a crystalline surface with a known lattice parameter (a). The methods further include growing a crystalline semiconductor alloy layer on the crystalline substrate surface by coincident site lattice matched epitaxy. The semiconductor layer may be grown without any buffer layer between the alloy and the crystalline surface of the substrate. The semiconductor alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter (a). The semiconductor alloy may further be prepared to have a selected band gap.

The 57Fe Mössbauer parameters of pyrite and marcasite with different provenances

USGS Publications Warehouse

Evans, B.J.; Johnson, R.G.; Senftle, F.E.; Cecil, C.B.; Dulong, F.

1982-01-01

The Mössbauer parameters of pyrite and marcasite exhibit appreciable variations, which bear no simple relationship to the geological environment in which they occur but appear to be selectively influenced by impurities, especially arsenic, in the pyrite lattice. Quantitative and qualitative determinations of pyrite/marcasite mechanical mixtures are straightforward at 298 K and 77 K but do require least-squares computer fittings and are limited to accuracies ranging from ±5 to ±15 per cent by uncertainties in the parameter values of the pure phases. The methodology and results of this investigation are directly applicable to coals for which the presence and relative amounts of pyrite and marcasite could be of considerable genetic significance.

Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

DOE PAGES

Kelly, B.G.; Loether, A.; DiChiara, A. D.; ...

2017-04-20

An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

Lattice parameter evolution in Pt nanoparticles during photo-thermally induced sintering and grain growth

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kelly, B.G.; Loether, A.; DiChiara, A. D.

An in-situ optical pump/x-ray probe technique has been used to study the size dependent lattice parameter of Pt nanoparticles subjected to picosecond duration optical laser pulses. The as-prepared Pt nanoparticles exhibited a contracted lattice parameter consistent with the response of an isolated elastic sphere to a compressive surface stress. During photo-thermally induced sintering and grain growth, however, the Pt lattice parameter did not evolve with the inverse particle size dependence predicted by simple surface stress models. Lastly, the observed behavior could be attributed to the combined effects of a compressive surface/interface stress and a tensile stress arising from intergranular material.

Nonperturbative evaluation of the physical classical velocity in the lattice heavy quark effective theory

NASA Astrophysics Data System (ADS)

Mandula, Jeffrey E.; Ogilvie, Michael C.

1998-02-01

In the lattice formulation of heavy quark effective theory, the value of the ``classical velocity'' v, as defined through the separation of the four-momentum of a heavy quark into a part proportional to the heavy quark mass and a residual part that remains finite in the heavy quark limit (P=Mv+p), is different from its value as it appears in the bare heavy quark propagator [S-1(p)=v.p]. The origin of the difference, which is effectively a lattice-induced renormalization, is the reduction of Lorentz [or O(4)] invariance to (hyper)cubic invariance. The renormalization is finite and depends specifically on the form of the discretization of the reduced heavy quark Dirac equation. For the forward time, centered space discretization, we compute this renormalization nonperturbatively, using an ensemble of lattices at β=6.1 provided by the Fermilab ACP-MAPS Collaboration. The calculation makes crucial use of a variationally optimized smeared operator for creating composite heavy-light mesons. It has the property that its propagator achieves an asymptotic plateau in just a few Euclidean time steps. For comparison, we also compute the shift perturbatively, to one loop in lattice perturbation theory. The nonperturbative calculation of the leading multiplicative shift in the classical velocity is considerably different from the one-loop estimate and indicates that for the above parameters v--> is reduced by about 10-13 %.

Lattice parameters and structural phase transition of lanthanum titanate perovskite, La0.68(Ti0.95,Al0.05)O3.

PubMed

Ali, Roushown; Yashima, Masatomo

2003-05-01

Lattice parameters and the structural phase transition of La(0.68)(Ti(0.95),Al(0.05))O(3) have been investigated in situ in the temperature range 301-689 K by the synchrotron radiation powder diffraction (SR-PD) technique. High-angular-resolution SR-PD is confirmed to be a powerful technique for determining precise lattice parameters around a phase-transition temperature. The title compound exhibits a reversible phase transition between orthorhombic and tetragonal phases at 622.3 +/- 0.6 K. The following results were obtained: (i) the lattice parameters increased continuously with temperature, while the b/a ratio decreased continuously with temperature and became unity at the orthorhombic-tetragonal transition point; (ii) no hysteresis was observed between the lattice-parameter values measured on heating and on cooling. Results (i) and (ii) indicate that the orthorhombic-tetragonal phase transition is continuous and reversible. The b/a ratio is found to exhibit a more continuous temperature evolution than does the order parameter for a typical second-order phase transition based on Landau theory.

Atomistic models of Cu diffusion in CuInSe2 under variations in composition

NASA Astrophysics Data System (ADS)

Sommer, David E.; Dunham, Scott T.

2018-03-01

We construct an analytic model for the composition dependence of the vacancy-mediated Cu diffusion coefficient in undoped CuInSe2 using parameters from density functional theory. The applicability of this model is supported numerically with kinetic lattice Monte Carlo and Onsager transport tensors. We discuss how this model relates to experimental measurements of Cu diffusion, arguing that our results can account for significant contributions to the bulk diffusion of Cu tracers in non-stoichiometric CuInSe2.

Influence of martensitic transformation on the magnetic transition in Ni-Mn-Ga

NASA Astrophysics Data System (ADS)

Kokorin, V. V.; Konoplyuk, S. M.; Dalinger, A.; Maier, H. J.

2017-06-01

The magnetic transition with a temperature hysteresis of about 7 K was observed in the martensitic phase of Ni51.9Mn27Ga211. The measurements of AC magnetic susceptibility in constant magnetic fields up to 570 kA/m have proved its magnetic origin. The transport and caloric measurements were used to gain better understanding of the nature of this phenomenon. The variation of the martensite lattice parameters with temperature is suggested to account for the hysteresis of the magnetic transition.

Bond length variation in Zn substituted NiO studied from extended X-ray absorption fine structure

NASA Astrophysics Data System (ADS)

Singh, S. D.; Poswal, A. K.; Kamal, C.; Rajput, Parasmani; Chakrabarti, Aparna; Jha, S. N.; Ganguli, Tapas

2017-06-01

Bond length behavior for Zn substituted NiO is determined through extended x-ray absorption fine structure (EXAFS) measurements performed at ambient conditions. We report bond length value of 2.11±0.01 Å for Zn-O of rock salt (RS) symmetry, when Zn is doped in RS NiO. Bond length for Zn substituted NiO RS ternary solid solutions shows relaxed behavior for Zn-O bond, while it shows un-relaxed behavior for Ni-O bond. These observations are further supported by first-principles calculations. It is also inferred that Zn sublattice remains nearly unchanged with increase in lattice parameter. On the other hand, Ni sublattice dilates for Zn compositions up to 20% to accommodate increase in the lattice parameter. However, for Zn compositions more than 20%, it does not further dilate. It has been attributed to the large disorder that is incorporated in the system at and beyond 20% of Zn incorporation in the cubic RS lattice of ternary solid solutions. For these large percentages of Zn incorporation, the Ni and the Zn atoms re-arrange themselves microscopically about the same nominal bond length rather than systematically increase in magnitude to minimize the energy of the system. This results in an increase in the Debye-Waller factor with increase in the Zn concentration rather than a systematic increase in the bond lengths.

Monte Carlo simulations of backscattering process in dislocation-containing SrTiO3 single crystal

NASA Astrophysics Data System (ADS)

Jozwik, P.; Sathish, N.; Nowicki, L.; Jagielski, J.; Turos, A.; Kovarik, L.; Arey, B.

2014-05-01

Studies of defects formation in crystals are of obvious importance in electronics, nuclear engineering and other disciplines where materials are exposed to different forms of irradiation. Rutherford Backscattering/Channeling (RBS/C) and Monte Carlo (MC) simulations are the most convenient tool for this purpose, as they allow one to determine several features of lattice defects: their type, concentration and damage accumulation kinetic. On the other hand various irradiation conditions can be efficiently modeled by ion irradiation method without leading to the radioactivity of the sample. Combination of ion irradiation with channeling experiment and MC simulations appears thus as a most versatile method in studies of radiation damage in materials. The paper presents the results on such a study performed on SrTiO3 (STO) single crystals irradiated with 320 keV Ar ions. The samples were analyzed also by using HRTEM as a complementary method which enables the measurement of geometrical parameters of crystal lattice deformation in the vicinity of dislocations. Once the parameters and their variations within the distance of several lattice constants from the dislocation core are known, they may be used in MC simulations for the quantitative determination of dislocation depth distribution profiles. The final outcome of the deconvolution procedure are cross-sections values calculated for two types of defects observed (RDA and dislocations).

Superconductivity in the Penson-Kolb Model on a Triangular Lattice

NASA Astrophysics Data System (ADS)

Ptok, A.; Mierzejewski, M.

2008-07-01

We investigate properties of the two-dimensional Penson-Kolb model with repulsive pair hopping interaction. In the case of a bipartite square lattice this interaction may lead to the η-type pairing, when the phase of superconducting order parameter changes from one lattice site to the neighboring one. We show that this interaction may be responsible for the onset of superconductivity also for a triangular lattice. We discuss the spatial dependence of the superconducting order parameter and demonstrate that the total momentum of the paired electrons is determined by the lattice geometry.

A novel analytical model for scattering limited electron transport in nano-dimensional InAlAs/InGaAs heterostructure for cryogenic applications

NASA Astrophysics Data System (ADS)

Sharma, Neetika; Verma, Neha; Jogi, Jyotika

2017-11-01

This paper models the scattering limited electron transport in a nano-dimensional In0.52Al0.48As/In0.53Ga0.47As/InP heterostructure. An analytical model for temperature dependent sheet carrier concentration and carrier mobility in a two dimensional electron gas, confined in a triangular potential well has been developed. The model accounts for all the major scattering process including ionized impurity scattering and lattice scattering. Quantum mechanical variational technique is employed for studying the intrasubband scattering mechanism in the two dimensional electron gas. Results of various scattering limited structural parameters such as energy band-gap and functional parameters such as sheet carrier concentration, scattering rate and mobility are presented. The model corroborates the dominance of ionized impurity scattering mechanism at low temperatures and that of lattice scattering at high temperatures, both in turn limiting the carrier mobility. Net mobility obtained taking various scattering mechanisms into account has been found in agreement with earlier reported results, thus validating the model.

Emergence of intercolonial variation in termite shelter tube patterns and prediction of its underlying mechanism

PubMed Central

2015-01-01

Building behaviours occur in various organisms from bacteria to humans. Social insects build various structures such as large nests and underground galleries, achieved by self-organization. Structures built by social insects have recently been demonstrated to vary widely in size and shape within a species, even under the same environmental conditions. However, little is known about how intraspecific variation in structures emerges from collective behaviours. Here we show that the colony variation of structures can be generated by simply changing two behavioural parameters of group members, even with the same building algorithm. Our laboratory experiment of termite shelter tube construction demonstrated clear intercolonial variation, and a two-dimensional lattice model showed that it can be attributed to the extent of positive feedback and the number of individuals engaged in building. This study contributes to explaining the great diversity of structures emerging from collective building in social insects. PMID:26715997

Ultra-narrow surface lattice resonances in plasmonic metamaterial arrays for biosensing applications.

PubMed

Danilov, Artem; Tselikov, Gleb; Wu, Fan; Kravets, Vasyl G; Ozerov, Igor; Bedu, Frederic; Grigorenko, Alexander N; Kabashin, Andrei V

2018-05-01

When excited over a periodic metamaterial lattice of gold nanoparticles (~ 100nm), localized plasmon resonances (LPR) can be coupled by a diffraction wave propagating along the array plane, which leads to a drastic narrowing of plasmon resonance lineshapes (down to a few nm full-width-at-half-maximum) and the generation of singularities of phase of reflected light. These phenomena look very promising for the improvement of performance of plasmonic biosensors, but conditions of implementation of such diffractively coupled plasmonic resonances, also referred to as plasmonic surface lattice resonances (PSLR), are not always compatible with biosensing arrangement implying the placement of the nanoparticles between a glass substrate and a sample medium (air, water). Here, we consider conditions of excitation and properties of PSLR over arrays of glass substrate-supported single and double Au nanoparticles (~ 100-200nm), arranged in a periodic metamaterial lattice, in direct and Attenuated Total Reflection (ATR) geometries, and assess their sensitivities to variations of refractive index (RI) of the adjacent sample dielectric medium. First, we identify medium (PSLR air , PSLR wat for air and water, respectively) and substrate (PSLR sub ) modes corresponding to the coupling of individual plasmon oscillations at medium- and substrate-related diffraction cut-off edges. We show that spectral sensitivity of medium modes to RI variations is determined by the lattice periodicity in both direct and ATR geometries (~ 320nm per RIU change in our case), while substrate mode demonstrates much lower sensitivity. We also show that phase sensitivity of PSLR can exceed 10 5 degrees of phase shift per RIU change and thus outperform the relevant parameter for all other plasmonic sensor counterparts. We finally demonstrate the applicability of surface lattice resonances in plasmonic metamaterial arrays to biosensing using standard streptavidin-biotin affinity model. Combining advantages of nanoscale architectures, including drastic concentration of electric field, possibility of manipulation at the nanoscale etc, and high phase and spectral sensitivities, PSLRs promise the advancement of current state-of-the-art plasmonic biosensing technology toward single molecule label-free detection. Copyright © 2017 Elsevier B.V. All rights reserved.

Ground-state properties of 4He and 16O extrapolated from lattice QCD with pionless EFT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Contessi, L.; Lovato, A.; Pederiva, F.

Here, we extend the prediction range of Pionless Effective Field Theory with an analysis of the ground state of 16O in leading order. To renormalize the theory, we use as input both experimental data and lattice QCD predictions of nuclear observables, which probe the sensitivity of nuclei to increased quark masses. The nuclear many-body Schrödinger equation is solved with the Auxiliary Field Diffusion Monte Carlo method. For the first time in a nuclear quantum Monte Carlo calculation, a linear optimization procedure, which allows us to devise an accurate trial wave function with a large number of variational parameters, is adopted.more » The method yields a binding energy of 4He which is in good agreement with experiment at physical pion mass and with lattice calculations at larger pion masses. At leading order we do not find any evidence of a 16O state which is stable against breakup into four 4He, although higher-order terms could bind 16O.« less

Ground-state properties of 4He and 16O extrapolated from lattice QCD with pionless EFT

DOE PAGES

Contessi, L.; Lovato, A.; Pederiva, F.; ...

2017-07-26

Here, we extend the prediction range of Pionless Effective Field Theory with an analysis of the ground state of 16O in leading order. To renormalize the theory, we use as input both experimental data and lattice QCD predictions of nuclear observables, which probe the sensitivity of nuclei to increased quark masses. The nuclear many-body Schrödinger equation is solved with the Auxiliary Field Diffusion Monte Carlo method. For the first time in a nuclear quantum Monte Carlo calculation, a linear optimization procedure, which allows us to devise an accurate trial wave function with a large number of variational parameters, is adopted.more » The method yields a binding energy of 4He which is in good agreement with experiment at physical pion mass and with lattice calculations at larger pion masses. At leading order we do not find any evidence of a 16O state which is stable against breakup into four 4He, although higher-order terms could bind 16O.« less

Impact of hydrogen and oxygen defects on the lattice parameter of chemical vapor deposited zinc sulfide

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCloy, John S.; Wolf, Walter; Wimmer, Erich

2013-01-09

The lattice parameter of cubic chemical vapor deposited (CVD) ZnS with measured oxygen concentrations < 0.6 at.% and hydrogen impurities of < 0.015 at.% have been measured and found to vary between -0.10% and +0.09% relative to the reference lattice parameter (5.4093 Å) of oxygen-free cubic ZnS as reported in the literature. Defects other than substitutional O must be invoked to explain these observed volume changes. The structure and thermodynamic stability of a wide range of native and impurity induced defects in ZnS have been determined by Ab initio calculations. Lattice contraction is caused by S-vacancies, substitutional O on Smore » sites, Zn vacancies, H in S vacancies, peroxy defects, and dissociated water in S-vacancies. The lattice is expanded by interstitial H, H in Zn vacancies, dihydroxy defects, interstitial oxygen, Zn and [ZnHn] complexes (n=1,…,4), interstitial Zn, and S2 dumbbells. Oxygen, though present, likely forms substitutional defects for sulfur resulting in lattice contraction rather than as interstitial oxygen resulting in lattice expansion. It is concluded based on measurement and calculations that excess zinc atoms either at anti-sites (i.e. Zn atoms on S-sites) or possibly as interstitial Zn are responsible for the relative increase of the lattice parameter of commercially produced CVD ZnS.« less

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate—Part I: Cu(II)—a case of orthorhombic symmetry

NASA Astrophysics Data System (ADS)

Sambasiva Rao, P.; Rajendiran, T. M.; Venkatesan, R.; Madhu, N.; Chandrasekhar, A. V.; Reddy, B. J.; Reddy, Y. P.; Ravikumar, R. V. S. S. N.

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are gxx=2.188, gyy=2.032, gzz=2.373, Axx=50 G, Ayy=65.0 G and Azz=80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

Crystallographic and magnetic properties of the spinel-type ferrites ZnxCo1-xFe2O4 (0.0 ≤ x ≤ 0.75)

NASA Astrophysics Data System (ADS)

Azad, A. K.; Zakaria, A. K. M.; Jewel, Md. Yusuf; Khan, Abu Saeed; Yunus, S. M.; Kamal, I.; Datta, T. K.; Eriksson, S.-G.

2015-05-01

Ultrahigh frequencies (UHF) have applications in signal and power electronics to minimize product sizes, increase production quantity and lower manufacturing cost. In the UHF range of 300 MHz to 3 GHz, ferrimagnetic iron oxides (ferrites) are especially useful because they combine the properties of a magnetic material with that of an electrical insulator. Ferrites have much higher electrical resistivity than metallic ferromagnetic materials, resulting in minimization of the eddy current losses, and total penetration of the electromagnetic (EM) field. Hence ferrites are frequently applied as circuit elements, magnetic storage media like read/write heads, phase shifters and Faraday rotators. The electromagnetic properties of ferrites are affected by operating conditions such as field strength, temperature and frequency. The spinel system ZnxCo1-xFe2O4 (x=0.0, 0.25, 0.50 and 0.75) has been prepared by the standard solid state sintering method. X-ray and neutron powder diffraction measurements were performed at room temperature. Neutron diffraction data analysis confirms the cubic symmetry corresponding to the space group Fd3m. The distribution of three cations Zn2+, Co2+ and Fe3+ over the spinel lattice and other crystallographic parameters like lattice constant, oxygen position parameter, overall temperature factor and occupancies of different ions in different lattice sites for the samples have been determined from the analysis of neutron diffraction data. The lattice constant increases with increasing Zn content in the system. The magnetic structure was found to be ferrimagnetic for the samples with x≤0.50. Magnetization measurements show that with the increase of Zn content in the system the value of saturation magnetization first increases and then decreases. The variation of the magnetic moment with Zn substitution has been discussed in terms of the distribution of magnetic and non-magnetic ions over the A and B sub-lattices and their exchange coupling.

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1-x Mn x )2O4.

PubMed

Das, Debashish; Ghosh, Subhradip

2017-02-08

Cation disorder over different crystallographic sites in spinel oxides is known to affect their properties. Recent experiments on Mn doped multiferroic [Formula: see text] indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role conversions of the magnetic constituents. In this work, we have investigated the thermodynamics of cation disorder in [Formula: see text] system and its consequences on the structural, electronic and magnetic properties, using results from first-principles electronic structure calculations. We have computed the variations in the cation-disorder as a function of Mn concentration and the temperature and found that at the annealing temperature of the experiment many of the systems exhibit cation disorder. Our results support the interpretations of the experimental results regarding the qualitative variations in the sub-lattice occupancies and the associated magnetisation behaviour, with composition. We have analysed the variations in structural, magnetic and electronic properties of this system with variations in the compositions and the degree of cation disorder from the variations in their electronic structures and by using the ideas from crystal field theory. Our study provides a complete microscopic picture of the effects that are responsible for composition dependent behavioural differences of the properties of this system. This work lays down a general framework, based upon results from first-principles calculations, to understand and analyse the substitutional magnetic spinel oxides [Formula: see text] in presence of cation disorder.

Determination of lattice parameters, strain state and composition in semipolar III-nitrides using high resolution X-ray diffraction

NASA Astrophysics Data System (ADS)

Frentrup, Martin; Hatui, Nirupam; Wernicke, Tim; Stellmach, Joachim; Bhattacharya, Arnab; Kneissl, Michael

2013-12-01

In group-III-nitride heterostructures with semipolar or nonpolar crystal orientation, anisotropic lattice and thermal mismatch with the buffer or substrate lead to a complex distortion of the unit cells, e.g., by shearing of the lattice. This makes an accurate determination of lattice parameters, composition, and strain state under assumption of the hexagonal symmetry impossible. In this work, we present a procedure to accurately determine the lattice constants, strain state, and composition of semipolar heterostructures using high resolution X-ray diffraction. An analysis of the unit cell distortion shows that four independent lattice parameters are sufficient to describe this distortion. Assuming only small deviations from an ideal hexagonal structure, a linear expression for the interplanar distances dhkl is derived. It is used to determine the lattice parameters from high resolution X-ray diffraction 2ϑ-ω-scans of multiple on- and off-axis reflections via a weighted least-square fit. The strain and composition of ternary alloys are then evaluated by transforming the elastic parameters (using Hooke's law) from the natural crystal-fixed coordinate system to a layer-based system, given by the in-plane directions and the growth direction. We illustrate our procedure taking an example of (112¯2) AlκGa1-κN epilayers with Al-contents over the entire composition range. We separately identify the in-plane and out-of-plane strains and discuss origins for the observed anisotropy.

Investigation of the spin-lattice coupling in M n3G a1 -xS nxN antiperovskites

NASA Astrophysics Data System (ADS)

Shi, Kewen; Sun, Ying; Colin, Claire V.; Wang, Lei; Yan, Jun; Deng, Sihao; Lu, Huiqing; Zhao, Wenjun; Kazunari, Yamaura; Bordet, Pierre; Wang, Cong

2018-02-01

The magnetovolume effects (MVEs) of M n3G a1 -xS nxN antiperovskite compounds have been investigated by means of neutron powder diffraction. Increasing the Sn-doping content at the Ga site leads to the broadening of the magnetic phase transition temperature range and the thermal expansion behavior changes from negative to positive. We establish the relationship between the square of the ordered magnetic moment m2 and the volume variation Δ ωm for the antiferromagnetic phase (Γ5 g magnetic structure with rhombohedral symmetry R 3 ¯m ). The temperature variations of Δ ωm(T ) , m2(T ) and the magnetoelastic coupling constant C (T ) are also quantitatively analyzed according to the itinerant-electron theory. Moreover, the increase of the phonon contribution to the thermal expansion induced by Sn doping and the corresponding decrease of dm/dT are revealed to be the key parameters for tuning the MVEs. Our results allow elucidating and quantifying the mechanism of the spin-lattice coupling and can be used to design magnetic functional materials with controlled thermal expansion behaviors for specific applications.

Variational method for lattice spectroscopy with ghosts

DOE Office of Scientific and Technical Information (OSTI.GOV)

Burch, Tommy; Hagen, Christian; Gattringer, Christof

2006-01-01

We discuss the variational method used in lattice spectroscopy calculations. In particular we address the role of ghost contributions which appear in quenched or partially quenched simulations and have a nonstandard euclidean time dependence. We show that the ghosts can be separated from the physical states. Our result is illustrated with numerical data for the scalar meson.

Possibility of adjusting the photoluminescence spectrum of Ca scheelites to the emission spectrum of incandescent lamps: [ nCaWO4-(1- n)CaMoO4]: Eu3+ solid solutions

NASA Astrophysics Data System (ADS)

Bakovets, V. V.; Zolotova, E. S.; Antonova, O. V.; Korol'kov, I. V.; Yushina, I. V.

2016-12-01

The specific features of the photoluminescence of [ nCaWO4-(1- n)CaMoO4]:Eu3+ solid solutions with the scheelite structure are examined using X-ray phase analysis and photoluminescence, Raman scattering, and diffuse reflectance spectroscopy. The studied features are associated with a change in the long- and short-range orders of the crystal lattice upon variations in the composition of solutions in the range n = 0-1.0 (with a pitch of 0.2) at a concentration of red photoluminescence activator Eu3+ of 2 mol %. The mechanism of the modification of photoluminescence of solid solutions upon variations in their composition has been discussed. Anomalies in the variations in parameters of the crystal lattice, its short-range order, and luminescence spectra have been observed in the transition from pure compounds CaMoO4:Eu3+ and CaWO4:Eu3+ to solutions; the concentration of Eu3+ ions in the centrosymmetric localization increases (decreases) in the transition from the molybdate (tungstate). It has been demonstrated that the spectral radiant emittance of solid solution [0.4CaWO4-0.6CaMoO4]:Eu3+ (2 mol %) is the closest to that of an incandescent lamp.

Logarithmic Superdiffusion in Two Dimensional Driven Lattice Gases

NASA Astrophysics Data System (ADS)

Krug, J.; Neiss, R. A.; Schadschneider, A.; Schmidt, J.

2018-03-01

The spreading of density fluctuations in two-dimensional driven diffusive systems is marginally anomalous. Mode coupling theory predicts that the diffusivity in the direction of the drive diverges with time as (ln t)^{2/3} with a prefactor depending on the macroscopic current-density relation and the diffusion tensor of the fluctuating hydrodynamic field equation. Here we present the first numerical verification of this behavior for a particular version of the two-dimensional asymmetric exclusion process. Particles jump strictly asymmetrically along one of the lattice directions and symmetrically along the other, and an anisotropy parameter p governs the ratio between the two rates. Using a novel massively parallel coupling algorithm that strongly reduces the fluctuations in the numerical estimate of the two-point correlation function, we are able to accurately determine the exponent of the logarithmic correction. In addition, the variation of the prefactor with p provides a stringent test of mode coupling theory.

Determination of s- and p-wave I = 1/2 Kπ scattering amplitudes in Nf = 2 + 1 lattice QCD

NASA Astrophysics Data System (ADS)

Brett, Ruairí; Bulava, John; Fallica, Jacob; Hanlon, Andrew; Hörz, Ben; Morningstar, Colin

2018-07-01

The elastic I = 1 / 2, s- and p-wave kaon-pion scattering amplitudes are calculated using a single ensemble of anisotropic lattice QCD gauge field configurations with Nf = 2 + 1 flavors of dynamical Wilson-clover fermions at mπ = 230 MeV. A large spatial extent of L = 3.7 fm enables a good energy resolution while partial wave mixing due to the reduced symmetries of the finite volume is treated explicitly. The p-wave amplitude is well described by a Breit-Wigner shape with parameters mK* /mπ = 3.808 (18) and gK*Kπ BW = 5.33 (20) which are insensitive to the inclusion of d-wave mixing and variation of the s-wave parametrization. An effective range description of the near-threshold s-wave amplitude yields mπa0 = - 0.353 (25).

Variational principle for scattering of light by dielectric particles

NASA Technical Reports Server (NTRS)

Yung, Y. L.

1978-01-01

Consideration is given to the work of Purcell and Pennypacker (1973) where a dielectric particle is taken to be an aggregate of N polarizable elements mounted on a cubic lattice. The simultaneous equations which result from the scattering problem are presented. This theory has been discussed in the case of nonspherical and inhomogeneous objects whose dimensions are smaller than or comparable to the wavelength of incident light. A more precise numerical treatment is derived for further progress. The variational principle is invoked and the practical limit for the current version of the scheme is a dipole array on the order of 10,000 atoms. Limits to the scattering parameter due to the phase difference between neighboring atoms are discussed.

LATTICE/hor ellipsis/a beam transport program

DOE Office of Scientific and Technical Information (OSTI.GOV)

Staples, J.

1987-06-01

LATTICE is a computer program that calculates the first order characteristics of synchrotrons and beam transport systems. The program uses matrix algebra to calculate the propagation of the betatron (Twiss) parameters along a beam line. The program draws on ideas from several older programs, notably Transport and Synch, adds many new ones and incorporates them into an interactive, user-friendly program. LATTICE will calculate the matched functions of a synchrotron lattice and display them in a number of ways, including a high resolution Tektronix graphics display. An optimizer is included to adjust selected element parameters so the beam meets a setmore » of constraints. LATTICE is a first order program, but the effect of sextupoles on the chromaticity of a synchrotron lattice is included, and the optimizer will set the sextupole strengths for zero chromaticity. The program will also calculate the characteristics of beam transport systems. In this mode, the beam parameters, defined at the start of the transport line, are propagated through to the end. LATTICE has two distinct modes: the lattice mode which finds the matched functions of a synchrotron, and the transport mode which propagates a predefined beam through a beam line. However, each mode can be used for either type of problem: the transport mode may be used to calculate an insertion for a synchrotron lattice, and the lattice mode may be used to calculate the characteristics of a long periodic beam transport system.« less

Overcoming the sign problem at finite temperature: Quantum tensor network for the orbital eg model on an infinite square lattice

NASA Astrophysics Data System (ADS)

Czarnik, Piotr; Dziarmaga, Jacek; Oleś, Andrzej M.

2017-07-01

The variational tensor network renormalization approach to two-dimensional (2D) quantum systems at finite temperature is applied to a model suffering the notorious quantum Monte Carlo sign problem—the orbital eg model with spatially highly anisotropic orbital interactions. Coarse graining of the tensor network along the inverse temperature β yields a numerically tractable 2D tensor network representing the Gibbs state. Its bond dimension D —limiting the amount of entanglement—is a natural refinement parameter. Increasing D we obtain a converged order parameter and its linear susceptibility close to the critical point. They confirm the existence of finite order parameter below the critical temperature Tc, provide a numerically exact estimate of Tc, and give the critical exponents within 1 % of the 2D Ising universality class.

Process for depositing epitaxial alkaline earth oxide onto a substrate and structures prepared with the process

DOEpatents

McKee, Rodney A.; Walker, Frederick J.

1996-01-01

A process and structure involving a silicon substrate utilize molecular beam epitaxy (MBE) and/or electron beam evaporation methods and an ultra-high vacuum facility to grow a layup of epitaxial alkaline earth oxide films upon the substrate surface. By selecting metal constituents for the oxides and in the appropriate proportions so that the lattice parameter of each oxide grown closely approximates that of the substrate or base layer upon which oxide is grown, lattice strain at the film/film or film/substrate interface of adjacent films is appreciably reduced or relieved. Moreover, by selecting constituents for the oxides so that the lattice parameters of the materials of adjacent oxide films either increase or decrease in size from one parameter to another parameter, a graded layup of films can be grown (with reduced strain levels therebetween) so that the outer film has a lattice parameter which closely approximates that of, and thus accomodates the epitaxial growth of, a pervoskite chosen to be grown upon the outer film.

Variational methods in supersymmetric lattice field theory: The vacuum sector

DOE Office of Scientific and Technical Information (OSTI.GOV)

Duncan, A.; Meyer-Ortmanns, H.; Roskies, R.

1987-12-15

The application of variational methods to the computation of the spectrum in supersymmetric lattice theories is considered, with special attention to O(N) supersymmetric sigma models. Substantial cancellations are found between bosonic and fermionic contributions even in approximate Ansa$uml: tze for the vacuum wave function. The nonlinear limit of the linear sigma model is studied in detail, and it is shown how to construct an appropriate non-Gaussian vacuum wave function for the nonlinear model. The vacuum energy is shown to be of order unity in lattice units in the latter case, after infinite cancellations.

LINEAR LATTICE AND TRAJECTORY RECONSTRUCTION AND CORRECTION AT FAST LINEAR ACCELERATOR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romanov, A.; Edstrom, D.; Halavanau, A.

2017-07-16

The low energy part of the FAST linear accelerator based on 1.3 GHz superconducting RF cavities was successfully commissioned [1]. During commissioning, beam based model dependent methods were used to correct linear lattice and trajectory. Lattice correction algorithm is based on analysis of beam shape from profile monitors and trajectory responses to dipole correctors. Trajectory responses to field gradient variations in quadrupoles and phase variations in superconducting RF cavities were used to correct bunch offsets in quadrupoles and accelerating cavities relative to their magnetic axes. Details of used methods and experimental results are presented.

Hidden symmetries of the extended Kitaev-Heisenberg model: Implications for the honeycomb-lattice iridates A2IrO3

NASA Astrophysics Data System (ADS)

Chaloupka, Jiří; Khaliullin, Giniyat

2015-07-01

We have explored the hidden symmetries of a generic four-parameter nearest-neighbor spin model, allowed in honeycomb-lattice compounds under trigonal compression. Our method utilizes a systematic algorithm to identify all dual transformations of the model that map the Hamiltonian on itself, changing the parameters and providing exact links between different points in its parameter space. We have found the complete set of points of hidden SU(2) symmetry at which a seemingly highly anisotropic model can be mapped back on the Heisenberg model and inherits therefore its properties such as the presence of gapless Goldstone modes. The procedure used to search for the hidden symmetries is quite general and may be extended to other bond-anisotropic spin models and other lattices, such as the triangular, kagome, hyperhoneycomb, or harmonic-honeycomb lattices. We apply our findings to the honeycomb-lattice iridates Na2IrO3 and Li2IrO3 , and illustrate how they help to identify plausible values of the model parameters that are compatible with the available experimental data.

Update on ɛK with lattice QCD inputs

NASA Astrophysics Data System (ADS)

Jang, Yong-Chull; Lee, Weonjong; Lee, Sunkyu; Leem, Jaehoon

2018-03-01

We report updated results for ɛK, the indirect CP violation parameter in neutral kaons, which is evaluated directly from the standard model with lattice QCD inputs. We use lattice QCD inputs to fix B\\hatk,|Vcb|,ξ0,ξ2,|Vus|, and mc(mc). Since Lattice 2016, the UTfit group has updated the Wolfenstein parameters in the angle-only-fit method, and the HFLAV group has also updated |Vcb|. Our results show that the evaluation of ɛK with exclusive |Vcb| (lattice QCD inputs) has 4.0σ tension with the experimental value, while that with inclusive |Vcb| (heavy quark expansion based on OPE and QCD sum rules) shows no tension.

Gate-tunable gigantic lattice deformation in VO{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okuyama, D., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp; Hatano, T.; Nakano, M., E-mail: okuyama@riken.jp, E-mail: nakano@imr.tohoku.ac.jp, E-mail: iwasa@ap.t.u-tokyo.ac.jp

2014-01-13

We examined the impact of electric field on crystal lattice of vanadium dioxide (VO{sub 2}) in a field-effect transistor geometry by in-situ synchrotron x-ray diffraction measurements. Whereas the c-axis lattice parameter of VO{sub 2} decreases through the thermally induced insulator-to-metal phase transition, the gate-induced metallization was found to result in a significant increase of the c-axis length by almost 1% from that of the thermally stabilized insulating state. We also found that this gate-induced gigantic lattice deformation occurs even at the thermally stabilized metallic state, enabling dynamic control of c-axis lattice parameter by more than 1% at room temperature.

High-order regularization in lattice-Boltzmann equations

NASA Astrophysics Data System (ADS)

Mattila, Keijo K.; Philippi, Paulo C.; Hegele, Luiz A.

2017-04-01

A lattice-Boltzmann equation (LBE) is the discrete counterpart of a continuous kinetic model. It can be derived using a Hermite polynomial expansion for the velocity distribution function. Since LBEs are characterized by discrete, finite representations of the microscopic velocity space, the expansion must be truncated and the appropriate order of truncation depends on the hydrodynamic problem under investigation. Here we consider a particular truncation where the non-equilibrium distribution is expanded on a par with the equilibrium distribution, except that the diffusive parts of high-order non-equilibrium moments are filtered, i.e., only the corresponding advective parts are retained after a given rank. The decomposition of moments into diffusive and advective parts is based directly on analytical relations between Hermite polynomial tensors. The resulting, refined regularization procedure leads to recurrence relations where high-order non-equilibrium moments are expressed in terms of low-order ones. The procedure is appealing in the sense that stability can be enhanced without local variation of transport parameters, like viscosity, or without tuning the simulation parameters based on embedded optimization steps. The improved stability properties are here demonstrated using the perturbed double periodic shear layer flow and the Sod shock tube problem as benchmark cases.

Single crystal EPR and optical studies of paramagnetic ions doped zinc potassium phosphate hexahydrate--part I: Cu(II)--a case of orthorhombic symmetry.

PubMed

Sambasiva Rao, P; Rajendiran, T M; Venkatesan, R; Madhu, N; Chandrasekhar, A V; Reddy, B J; Reddy, Y P; Ravikumar, R V

2001-12-01

Single crystal electron paramagnetic resonance (EPR) studies on Cu(II) doped zinc potassium phosphate hexahydrate (ZPPH) were carried out at room temperature. The angular variation spectra in the three orthogonal planes indicate that the paramagnetic impurity has entered the lattice substitutionally in place of Zn(II) and the spin Hamiltonian parameters calculated from these spectra are g(xx) = 2.188, g(yy) = 2.032, g(zz) = 2.373, Axx = 50 G, Ayy = 65.0 G and Azz = 80 G. The g and A tensors were coincident and these values matched fairly well with the values obtained from powder spectrum. The bonding parameters have also been calculated.

Nanoparticle Superlattice Engineering with DNA

NASA Astrophysics Data System (ADS)

Mirkin, Chad

2012-02-01

Recent developments in strategies for assembling nanomaterials have allowed us to draw a direct analogy between the assembly of solid state atomic lattices and the construction of nanoparticle superlattices. Herein, we present a set of six design rules for using DNA as a programmable linker to deliberately stabilize nine distinct colloidal crystal structures, with lattice parameters that are tailorable over the 25-150 nm size regime. These rules are analogous to those put forth by Pauling decades ago to explain the relative stability of lattices composed of atoms and small molecules. It is ideal to use DNA as a nanoscale bond to connect nanoparticles to achieve colloidal superlattice structures in this system, since its programmable nature allows for facile control over nanoparticle bond length and strength, and nanoparticle bond selectivity. This assembly method affords simultaneous and independent control over nanoparticle structure, crystallographic symmetry, and lattice parameters with nanometer scale precision. Further, we have developed a phase diagram that predicts the design parameters necessary to achieve a lattice with a given symmetry and lattice parameters a priori. The rules developed in this work present a major advance towards true materials by design, as they effectively separate the identity of a particle core (and thereby its physical properties) from the variables that control its assembly.

Lattice mismatch modeling of aluminum alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shin, Dongwon; Roy, Shibayan; Watkins, Thomas R.

We present a theoretical framework to accurately predict the lattice mismatch between the fcc matrix and precipitates in the multi-component aluminum alloys as a function of temperature and composition. We use a computational thermodynamic approach to model the lattice parameters of the multi-component fcc solid solution and θ'-Al2Cu precipitate phase. Better agreement between the predicted lattice parameters of fcc aluminum in five commercial alloys (206, 319, 356, A356, and A356 + 0.5Cu) and experimental data from the synchrotron X-ray diffraction (SXD) has been obtained when simulating supersaturated rather than equilibrium solid solutions. We use the thermal expansion coefficient of thermodynamicallymore » stable θ-Al2Cu to describe temperature-dependent lattice parameters of meta-stable θ' and to show good agreement with the SXD data. Both coherent and semi-coherent interface mismatches between the fcc aluminum matrix and θ' in Al-Cu alloys are presented as a function of temperature. Our calculation results show that the concentration of solute atoms, particularly Cu, in the matrix greatly affects the lattice mismatch« less

Coercivity scaling in antidot lattices in Fe, Ni, and NiFe thin films

NASA Astrophysics Data System (ADS)

Gräfe, Joachim; Schütz, Gisela; Goering, Eberhard J.

2016-12-01

Antidot lattices can be used to artificially engineer magnetic properties in thin films, however, a conclusive model that describes the coercivity enhancement in this class of magnetic nano-structures has so far not been found. We prepared Fe, Ni, and NiFe thin films and patterned each with 21 square antidot lattices with different geometric parameters and measured their hysteretic behavior. On the basis of this extensive dataset we are able to provide a model that can describe both the coercivity scaling over a wide range of geometric lattice parameters and the influence of different materials.

Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

2006-01-15

For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zeromore » and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters.« less

Random Blume-Emery-Griffiths model on the Bethe lattice

NASA Astrophysics Data System (ADS)

Albayrak, Erhan

2015-12-01

The random phase transitions of the Blume-Emery-Griffiths (BEG) model for the spin-1 system are investigated on the Bethe lattice and the phase diagrams of the model are obtained. The biquadratic exchange interaction (K) is turned on, i.e. the BEG model, with probability p either attractively (K > 0) or repulsively (K < 0) and turned off, which leads to the BC model, with the probability (1 - p) throughout the Bethe lattice. By taking the bilinear exchange interaction parameter J as a scaling parameter, the effects of the competitions between the reduced crystal fields (D / J), reduced biquadratic exchange interaction parameter (K / J) and the reduced temperature (kT / J) for given values of the probability when the coordination number is q=4, i.e. on a square lattice, are studied in detail.

Potential for a Near Term Very Low Energy Antiproton Source at Brookhaven National Laboratory.

DTIC Science & Technology

1989-04-01

9 Table III-1: Cost Summary . . . . * . . .. . * 10 IV. Lattice and Stretcher Properties . . . . . . .............. 11 Fig. IV-1 Cell... lattice functions . . . . . . . . . . 12 Fig. IV-2 Insertion region lattice . . . . . . . . . 12 Fig. IV-3 Superperiod lattice functions . . . . . . 12...8217 * . . . 13 Table IV-Ib Parameters after lattice matching . . . . 13 Table IV-lc Components specification. . . 13 Table IV-2 Random multipoles. .. . . .. 15

Nanoscale size dependence parameters on lattice thermal conductivity of Wurtzite GaN nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mamand, S.M., E-mail: soran.mamand@univsul.net; Omar, M.S.; Muhammad, A.J.

2012-05-15

Graphical abstract: Temperature dependence of calculated lattice thermal conductivity of Wurtzite GaN nanowires. Highlights: Black-Right-Pointing-Pointer A modified Callaway model is used to calculate lattice thermal conductivity of Wurtzite GaN nanowires. Black-Right-Pointing-Pointer A direct method is used to calculate phonon group velocity for these nanowires. Black-Right-Pointing-Pointer 3-Gruneisen parameter, surface roughness, and dislocations are successfully investigated. Black-Right-Pointing-Pointer Dislocation densities are decreases with the decrease of wires diameter. -- Abstract: A detailed calculation of lattice thermal conductivity of freestanding Wurtzite GaN nanowires with diameter ranging from 97 to 160 nm in the temperature range 2-300 K, was performed using a modified Callaway model.more » Both longitudinal and transverse modes are taken into account explicitly in the model. A method is used to calculate the Debye and phonon group velocities for different nanowire diameters from their related melting points. Effect of Gruneisen parameter, surface roughness, and dislocations as structure dependent parameters are successfully used to correlate the calculated values of lattice thermal conductivity to that of the experimentally measured curves. It was observed that Gruneisen parameter will decrease with decreasing nanowire diameters. Scattering of phonons is assumed to be by nanowire boundaries, imperfections, dislocations, electrons, and other phonons via both normal and Umklapp processes. Phonon confinement and size effects as well as the role of dislocation in limiting thermal conductivity are investigated. At high temperatures and for dislocation densities greater than 10{sup 14} m{sup -2} the lattice thermal conductivity would be limited by dislocation density, but for dislocation densities less than 10{sup 14} m{sup -2}, lattice thermal conductivity would be independent of that.« less

Kinetic rate laws as derived from order parameter theory I: Theoretical concepts

NASA Astrophysics Data System (ADS)

Salje, Ekhard

1988-03-01

A theoretical concept is outlined, which links the kinetics of structural transformations with thermodynamic theories of structural phase transitions. Starting from Landau theory and Markovian processes, the general rate laws for crystals with long correlation lengths are derived. The rate laws in Ginzburg-Landau theory are 269_2004_Article_BF00311038_TeX2GIFE1.gif 1{text{n }}Δ Q - 1{text{n }}fleft( Q right) ∝ - t/tau {text{ for }}T ≪ T_c {text{ and }}T ≫ T_c and Q 2∝ for T ≈ T c . The physical meaning of the time constant τ and the correction term f( Q) are explained. Fluctuations of the order parameter lead to damping behaviour with explicit dependence on the wavelength of the fluctuation wave and modulation-dependent variations of the lattice strain. Lattice relaxations and activation processes are discussed. Typical rate laws are found to follow 269_2004_Article_BF00311038_TeX2GIFE2.gif begin{gathered} ln Δ Q = rlnΔ t, \\ lnQ/Q + {1\\varepsilon }/{2k_B T}left( {Q^2 - Q_0^2 } right) = {Δ t}/{tau *} \\ which leads for short time intervals to a linear rate law 269_2004_Article_BF00311038_TeX2GIFE3.gif Δ Q ∝ Δ t It is shown that linear terms in the Landau potential are equivalent to a logarithmic decay of the excess entropy Δ S ∝ ln Δ t which is also expected to be the dominant rate law in field-induced pseudo-spin glasses: 269_2004_Article_BF00311038_TeX2GIFE4.gif Δ Q ∝ 1{text{n }}Δ t{text{ and }}1{text{n}}left( {Δ {text{Q}} \\cdot Δ {text{t}}} right) = A{text{ }}Δ t + B Fluctuations lead to spatially heterogeneous distributions of the order parameter. A two phase field is found in this case where the nucleation energy is overcome by fluctuation processes. Random fields, arising, for example, from lattice imperfections, lead also to spacially inhomogeneous material. The dominant microstructure is the lattice modulation mostly in the form of a cross hatched pattern (tweed) but also in the form of incommensurate modulations.

Machine learning action parameters in lattice quantum chromodynamics

NASA Astrophysics Data System (ADS)

Shanahan, Phiala E.; Trewartha, Daniel; Detmold, William

2018-05-01

Numerical lattice quantum chromodynamics studies of the strong interaction are important in many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. The high information content and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.

Sensitivity analysis of TRX-2 lattice parameters with emphasis on epithermal /sup 238/U capture. Final report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tomlinson, E.T.; deSaussure, G.; Weisbin, C.R.

1977-03-01

The main purpose of the study is the determination of the sensitivity of TRX-2 thermal lattice performance parameters to nuclear cross section data, particularly the epithermal resonance capture cross section of /sup 238/U. An energy-dependent sensitivity profile was generated for each of the performance parameters, to the most important cross sections of the various isotopes in the lattice. Uncertainties in the calculated values of the performance parameters due to estimated uncertainties in the basic nuclear data, deduced in this study, were shown to be small compared to the uncertainties in the measured values of the performance parameter and compared tomore » differences among calculations based upon the same data but with different methodologies.« less

Optimization of chiral lattice based metastructures for broadband vibration suppression using genetic algorithms

NASA Astrophysics Data System (ADS)

Abdeljaber, Osama; Avci, Onur; Inman, Daniel J.

2016-05-01

One of the major challenges in civil, mechanical, and aerospace engineering is to develop vibration suppression systems with high efficiency and low cost. Recent studies have shown that high damping performance at broadband frequencies can be achieved by incorporating periodic inserts with tunable dynamic properties as internal resonators in structural systems. Structures featuring these kinds of inserts are referred to as metamaterials inspired structures or metastructures. Chiral lattice inserts exhibit unique characteristics such as frequency bandgaps which can be tuned by varying the parameters that define the lattice topology. Recent analytical and experimental investigations have shown that broadband vibration attenuation can be achieved by including chiral lattices as internal resonators in beam-like structures. However, these studies have suggested that the performance of chiral lattice inserts can be maximized by utilizing an efficient optimization technique to obtain the optimal topology of the inserted lattice. In this study, an automated optimization procedure based on a genetic algorithm is applied to obtain the optimal set of parameters that will result in chiral lattice inserts tuned properly to reduce the global vibration levels of a finite-sized beam. Genetic algorithms are considered in this study due to their capability of dealing with complex and insufficiently understood optimization problems. In the optimization process, the basic parameters that govern the geometry of periodic chiral lattices including the number of circular nodes, the thickness of the ligaments, and the characteristic angle are considered. Additionally, a new set of parameters is introduced to enable the optimization process to explore non-periodic chiral designs. Numerical simulations are carried out to demonstrate the efficiency of the optimization process.

Generation of localized patterns in anharmonic lattices with cubic-quintic nonlinearities and fourth-order dispersion via a variational approach

NASA Astrophysics Data System (ADS)

Wamba, Etienne; Tchakoutio Nguetcho, Aurélien S.

2018-05-01

We use the time-dependent variational method to examine the formation of localized patterns in dynamically unstable anharmonic lattices with cubic-quintic nonlinearities and fourth-order dispersion. The governing equation is an extended nonlinear Schrödinger equation known for modified Frankel-Kontorova models of atomic lattices and here derived from an extended Bose-Hubbard model of bosonic lattices with local three-body interactions. In presence of modulated waves, we derive and investigate the ordinary differential equations for the time evolution of the amplitude and phase of dynamical perturbation. Through an effective potential, we find the modulationally unstable domains of the lattice and discuss the effect of the fourth-order dispersion in the dynamics. Direct numerical simulations are performed to support our analytical results, and a good agreement is found. Various types of localized patterns, including breathers and solitonic chirped-like pulses, form in the system as a result of interplay between the cubic-quintic nonlinearities and the second- and fourth-order dispersions.

Immersed boundary lattice Boltzmann model based on multiple relaxation times

NASA Astrophysics Data System (ADS)

Lu, Jianhua; Han, Haifeng; Shi, Baochang; Guo, Zhaoli

2012-01-01

As an alterative version of the lattice Boltzmann models, the multiple relaxation time (MRT) lattice Boltzmann model introduces much less numerical boundary slip than the single relaxation time (SRT) lattice Boltzmann model if some special relationship between the relaxation time parameters is chosen. On the other hand, most current versions of the immersed boundary lattice Boltzmann method, which was first introduced by Feng and improved by many other authors, suffer from numerical boundary slip as has been investigated by Le and Zhang. To reduce such a numerical boundary slip, an immerse boundary lattice Boltzmann model based on multiple relaxation times is proposed in this paper. A special formula is given between two relaxation time parameters in the model. A rigorous analysis and the numerical experiments carried out show that the numerical boundary slip reduces dramatically by using the present model compared to the single-relaxation-time-based model.

Ultracold Nonreactive Molecules in an Optical Lattice: Connecting Chemistry to Many-Body Physics.

PubMed

Doçaj, Andris; Wall, Michael L; Mukherjee, Rick; Hazzard, Kaden R A

2016-04-01

We derive effective lattice models for ultracold bosonic or fermionic nonreactive molecules (NRMs) in an optical lattice, analogous to the Hubbard model that describes ultracold atoms in a lattice. In stark contrast to the Hubbard model, which is commonly assumed to accurately describe NRMs, we find that the single on-site interaction parameter U is replaced by a multichannel interaction, whose properties we elucidate. Because this arises from complex short-range collisional physics, it requires no dipolar interactions and thus occurs even in the absence of an electric field or for homonuclear molecules. We find a crossover between coherent few-channel models and fully incoherent single-channel models as the lattice depth is increased. We show that the effective model parameters can be determined in lattice modulation experiments, which, consequently, measure molecular collision dynamics with a vastly sharper energy resolution than experiments in a free-space ultracold gas.

Ab-initio investigation of Rb substitution in KTP single crystal

NASA Astrophysics Data System (ADS)

Ghoohestani, Marzieh; Arab, Ali; Hashemifar, S. Javad; Sadeghi, Hossein

2018-01-01

The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.

Mott Transition in GdMnO3: an Ab Initio Study

NASA Astrophysics Data System (ADS)

Ferreira, W. S.; Moreira, E.; Frazão, N. F.

2018-04-01

Orthorhombic GdMnO3 is studied using density functional theory considering the pseudo-potential plane-wave method within local-spin-density approximation, LSDA. The electronic band structure and density of states, for several hydrostatic pressures, are studied. The Mott transition was observed at 60 GPa. Calculated lattice parameters are close to the experimental measurements, and some indirect band gaps (S→Γ) were obtained within the LSDA level of calculation, between the occupied O-2 p and unoccupied Gd-4 f states. The variation of the gap reduces with increasing pressure, being well fitted to a quadratic function.

Machine learning action parameters in lattice quantum chromodynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shanahan, Phiala; Trewartha, Daneil; Detmold, William

Numerical lattice quantum chromodynamics studies of the strong interaction underpin theoretical understanding of many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. Finally, the high information contentmore » and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.« less

Machine learning action parameters in lattice quantum chromodynamics

DOE PAGES

Shanahan, Phiala; Trewartha, Daneil; Detmold, William

2018-05-16

Numerical lattice quantum chromodynamics studies of the strong interaction underpin theoretical understanding of many aspects of particle and nuclear physics. Such studies require significant computing resources to undertake. A number of proposed methods promise improved efficiency of lattice calculations, and access to regions of parameter space that are currently computationally intractable, via multi-scale action-matching approaches that necessitate parametric regression of generated lattice datasets. The applicability of machine learning to this regression task is investigated, with deep neural networks found to provide an efficient solution even in cases where approaches such as principal component analysis fail. Finally, the high information contentmore » and complex symmetries inherent in lattice QCD datasets require custom neural network layers to be introduced and present opportunities for further development.« less

High temperature XRD of Cu2.1Zn0.9SnSe4

NASA Astrophysics Data System (ADS)

Chetty, Raju; Mallik, Ramesh Chandra

2014-04-01

Quaternary compound with chemical composition Cu2.1Zn0.9SnSe4 is prepared by solid state synthesis. High temperature XRD (X-Ray Diffraction) of this compound is used in studying the effect of temperature on lattice parameters and thermal expansion coefficients. Thermal expansion coefficient is one of the important quantities in evaluating the Grüneisen parameter which further useful in determining the lattice thermal conductivity of the material. The high temperature XRD of the material revealed that the lattice parameters as well as thermal expansion coefficients of the material increased with increase in temperature which confirms the presence of anharmonicty.

Microstructure and Properties of a Refractory NbCrMo0.5Ta0.5ZrTi Alloy (Preprint)

DTIC Science & Technology

2011-10-01

slightly enriched with Nb , Mo and Ta and depleted with Zr and Cr, and its lattice parameter after HIP was a = 324.76 ± 0.16 pm. The BCC2 phase was...FCC phase was highly enriched with Cr and it was identified as a Laves C15 phase, ( Zr ,Ta)(Cr,Mo, Nb )2, with the lattice parameter a = 733.38 ± 0.18 pm...with Nb , Mo and Ta and depleted with Zr and Cr, and its lattice parameter after HIP was a = 324.76 ± 0.16 pm. The BCC2 phase was enriched with Zr and Ti

Nonequilibrium self-energy functional theory

NASA Astrophysics Data System (ADS)

Hofmann, Felix; Eckstein, Martin; Arrigoni, Enrico; Potthoff, Michael

2013-10-01

The self-energy functional theory (SFT) is generalized to describe the real-time dynamics of correlated lattice-fermion models far from thermal equilibrium. This is achieved by starting from a reformulation of the original equilibrium theory in terms of double-time Green's functions on the Keldysh-Matsubara contour. With the help of a generalized Luttinger-Ward functional, we construct a functional Ω̂[Σ] which is stationary at the physical (nonequilibrium) self-energy Σ and which yields the grand potential of the initial thermal state Ω at the physical point. Nonperturbative approximations can be defined by specifying a reference system that serves to generate trial self-energies. These self-energies are varied by varying the reference system's one-particle parameters on the Keldysh-Matsubara contour. In the case of thermal equilibrium, this approach reduces to the conventional SFT. Contrary to the equilibrium theory, however, “unphysical” variations, i.e., variations that are different on the upper and the lower branches of the Keldysh contour, must be considered to fix the time dependence of the optimal physical parameters via the variational principle. Functional derivatives in the nonequilibrium SFT Euler equation are carried out analytically to derive conditional equations for the variational parameters that are accessible to a numerical evaluation via a time-propagation scheme. Approximations constructed by means of the nonequilibrium SFT are shown to be inherently causal, internally consistent, and to respect macroscopic conservation laws resulting from gauge symmetries of the Hamiltonian. This comprises the nonequilibrium dynamical mean-field theory but also dynamical-impurity and variational-cluster approximations that are specified by reference systems with a finite number of degrees of freedom. In this way, nonperturbative and consistent approximations can be set up, the numerical evaluation of which is accessible to an exact-diagonalization approach.

First-principles investigations into the thermodynamics of cation disorder and its impact on electronic structure and magnetic properties of spinel Co(Cr1-x Mn x )2O4

NASA Astrophysics Data System (ADS)

Das, Debashish; Ghosh, Subhradip

2017-02-01

Cation disorder over different crystallographic sites in spinel oxides is known to affect their properties. Recent experiments on Mn doped multiferroic \\text{CoC}{{\\text{r}}2}{{\\text{O}}4} indicate that a possible distribution of Mn atoms among tetrahedrally and octahedrally coordinated sites in the spinel lattice give rise to different variations in the structural parameters and saturation magnetisations in different concentration regimes of Mn atoms substituting the Cr. A composition dependent magnetic compensation behaviour points to the role conversions of the magnetic constituents. In this work, we have investigated the thermodynamics of cation disorder in \\text{Co}{{≤ft(\\text{C}{{\\text{r}}1-x}\\text{M}{{\\text{n}}x}\\right)}2}{{\\text{O}}4} system and its consequences on the structural, electronic and magnetic properties, using results from first-principles electronic structure calculations. We have computed the variations in the cation-disorder as a function of Mn concentration and the temperature and found that at the annealing temperature of the experiment many of the systems exhibit cation disorder. Our results support the interpretations of the experimental results regarding the qualitative variations in the sub-lattice occupancies and the associated magnetisation behaviour, with composition. We have analysed the variations in structural, magnetic and electronic properties of this system with variations in the compositions and the degree of cation disorder from the variations in their electronic structures and by using the ideas from crystal field theory. Our study provides a complete microscopic picture of the effects that are responsible for composition dependent behavioural differences of the properties of this system. This work lays down a general framework, based upon results from first-principles calculations, to understand and analyse the substitutional magnetic spinel oxides A{{≤ft({{B}1-x}{{C}x}\\right)}2}{{\\text{O}}4} in presence of cation disorder.

Extreme conditions magnetostriction study of the Shastry-Sutherland sample SCBO

NASA Astrophysics Data System (ADS)

Grockowiak, Audrey; Wehinger, BjöRn; Coniglio, William; Ruegg, Chistian; Tozer, Stanley; National High Magnetic Field Laboratory Team; Paul Scherrer Institute Collaboration

The Shasty-Sutherland model, which consists of a set of spin 1/2 dimers on a 2D square lattice, is simple and soluble but captures a central theme of condensed matter physics by sitting precariously on the quantum edge between isolated, gapped excitations and collective, ordered ground states. This model is realized in SrCu2(BO3)2. Recent x-ray diffraction data revealed a direct correlation of the lattice with magnetic susceptibility measurements at low temperatures. The variation of the lattice parameters with temperature is thus directly linked to the spin response of the system. Indeed, scattering intensities from the spin waves, measured by inelastic neutron scattering experiments, decay accordingly. The magnetic correlations can thus be monitored by the lattice parameters and are thus sensitive to magnetostriction. Ambient pressure magnetostriction up to 100.7 T show clear signatures related to the magnetization plateaus at 30, 40 and 80T. Together with total energy calculations these studies revealed a strong magneto elastic coupling driven by the super exchange angle CuOCu. Applying hydrostatic external pressure results in continuous and discontinuous quantum phase transitions. Zero field high pressure neutron spectroscopy measurements have revealed so far three phases : spin dimer from 0 to 2GPa, antiferromagnetic from 4 to 6 GPa, and a 4-spin plaquette singlet state was recently identified in the 2 to 4GPa region. We report here on high pressure (up to 2GPa), high magnetic field (up to 65T) and 3He temperature magnetostriction experiments, using FBGs. Fiber Bragg Grating (FBG) Dilatometry permits to measure the magnetostriction of a sample in function of the response of an optical fiber to applied strain. This work was performed at the NHMFL, supported by the NSF Cooperative Agreement No. DMR-1157490 and the State of Florida, and the DOE NNSA DE-NA0001979 Grant.

Monte Carlo simulation of liquid bridge rupture: Application to lung physiology

NASA Astrophysics Data System (ADS)

Alencar, Adriano M.; Wolfe, Elie; Buldyrev, Sergey V.

2006-08-01

In the course of certain lung diseases, the surface properties and the amount of fluids coating the airways changes and liquid bridges may form in the small airways blocking the flow of air, impairing gas exchange. During inhalation, these liquid bridges may rupture due to mechanical instability and emit a discrete sound event called pulmonary crackle, which can be heard using a simple stethoscope. We hypothesize that this sound is a result of the acoustical release of energy that had been stored in the surface of liquid bridges prior to its rupture. We develop a lattice gas model capable of describing these phenomena. As a step toward modeling this process, we address a simpler but related problem, that of a liquid bridge between two planar surfaces. This problem has been analytically solved and we use this solution as a validation of the lattice gas model of the liquid bridge rupture. Specifically, we determine the surface free energy and critical stability conditions in a system containing a liquid bridge of volume Ω formed between two parallel planes, separated by a distance 2h , with a contact angle Θ using both Monte Carlo simulation of a lattice gas model and variational calculus based on minimization of the surface area with the volume and the contact angle constraints. In order to simulate systems with different contact angles, we vary the parameters between the constitutive elements of the lattice gas. We numerically and analytically determine the phase diagram of the system as a function of the dimensionless parameters hΩ-1/3 and Θ . The regions of this phase diagram correspond to the mechanical stability and thermodynamical stability of the liquid bridge. We also determine the conditions for the symmetrical versus asymmetrical rupture of the bridge. We numerically and analytically compute the release of free energy during rupture. The simulation results are in agreement with the analytical solution. Furthermore, we discuss the results in connection to the rupture of similar bridges that exist in diseased lungs.

Front propagation in a vortex lattice: dependence on boundary conditions and vortex depth.

PubMed

Beauvier, E; Bodea, S; Pocheau, A

2016-11-04

We experimentally address the propagation of reaction-diffusion fronts in vortex lattices by combining, in a Hele-Shaw cell and at low Reynolds number, forced electroconvective flows and an autocatalytic reaction in solution. We consider both vortex chains and vortex arrays, the former referring to mixed free/rigid boundary conditions for vortices and the latter to free boundary conditions. Varying the depth of the fluid layer, we observe no variation of the mean front velocities for vortex arrays and a noticeable variation for vortex chains. This questions the two-dimensional character of front propagation in low Reynolds number vortex lattices, as well as the mechanisms of this dependence.

Conditions of excitation and sensitivity of diffractively-coupled surface lattice resonances over plasmonic nanoparticle arrays in ATR geometry

NASA Astrophysics Data System (ADS)

Danilov, Artem; Tselikov, Gleb; Wu, Fan; Kravets, Vasyl G.; Ozerov, Igor; Bedu, Frederic; Grigorenko, Alexander N.; Kabashin, Andrei V.

2018-02-01

We investigate conditions of excitation and properties of Plasmonic Surface Lattice Resonances (PSLR) over glass substrate-supported Au nanoparticle dimers ( 100-200 nm) arranged in a periodic metamaterial lattice, in Attenuated Total Reflection (ATR) optical excitation geometry, and assess their sensitivities to variations of refractive index (RI) of the adjacent sample dielectric medium. We show that spectral sensitivity of PSLR to RI variations is determined by the lattice periodicity ( 320 nm per RIU change in our case), while ultranarrow resonance lineshapes (down to a few nm full-widthat-half-maximum) provide very high figure-of-merit values evidencing the possibility of ultrasensitive biosensing measurements. Combining advantages of nanoscale architectures, including a strong concentration of electric field, the possibility of manipulation at the nanoscale etc, and high phase and spectral sensitivities, PSLRs promise a drastic advancement of current state-of-the-art plasmonic biosensing technology.

Crystallographic Determination of Molecular Parameters for K2SiF6: A Physical Chemistry Laboratory Experiment.

ERIC Educational Resources Information Center

Loehlin, James H.; Norton, Alexandra P.

1988-01-01

Describes a crystallography experiment using both diffraction-angle and diffraction-intensity information to determine the lattice constant and a lattice independent molecular parameter, while still employing standard X-ray powder diffraction techniques. Details the method, experimental details, and analysis for this activity. (CW)

Anisotropic nanocrystalline MnBi with high coercivity at high temperature

NASA Astrophysics Data System (ADS)

Yang, J. B.; Yang, Y. B.; Chen, X. G.; Ma, X. B.; Han, J. Z.; Yang, Y. C.; Guo, S.; Yan, A. R.; Huang, Q. Z.; Wu, M. M.; Chen, D. F.

2011-08-01

Magnetic hard nanocrystalline MnBi has been prepared by melt spinning and subsequent low temperature annealing. A coercivity of 2.5 T can be achieved at 540 K for MnBi with an average grain size of about 20-30 nm. The coercivity iHc, mainly controlled by the coherent magnetization rotation, shows a strong dependence on the time of grinding and exhibits a positive temperature coefficient from 100 up to 540 K. The unique temperature dependent behavior of the coercivity (magnetocrystalline anisotropy) has a relationship with the variations in the crystal lattice ratio of c/a with temperatures. In addition, discontinuity can not be found in the lattice parameters of a, c, and c/a ratio at the magnetostructural transition temperature. The nanocrystalline MnBi powder fixed in an epoxy resin and under an applied magnetic field of 24 kOe shows a maximum energy product of 7.1 MGOe at room temperature and shows anisotropic characteristics with high Mr/Ms ratio up to 560 K.

Phonon transport in a curved aluminum thin film due to laser short pulse irradiation

NASA Astrophysics Data System (ADS)

Mansoor, Saad Bin; Yilbas, Bekir Sami

2018-05-01

Laser short-pulse heating of a curved aluminum thin film is investigated. The Boltzmann transport equation is incorporated to formulate the heating situation. A Gaussian laser intensity distribution is considered along the film arc and time exponentially decaying of pulse intensity is incorporated in the analysis. The governing equations of energy transport in the electron and lattice sub-systems are coupled through the electron-phonon coupling parameter. To quantify the phonon intensity distribution in the thin film, equivalent equilibrium temperature is introduced, which is associated with the average energy of all phonons around a local point when the phonon energies are redistributed adiabatically to an equilibrium state. It is found the numerical simulations that electron temperature follows similar trend to the spatial distribution of the laser pulse intensity at the film edge. Temporal variation of electron temperature does not follow the laser pulse intensity distribution. The rise of temperature in the electron sub-system is fast while it remains slow in the lattice sub-system.

Evidence for Symmetry Reduction in Ti3(Al1-δCuδ)C2 MAX Phase Solid Solutions.

PubMed

Nechiche, Mustapha; Cabioc'h, Thierry; Caspi, Elad N; Rivin, Oleg; Hoser, Andreas; Gauthier-Brunet, Véronique; Chartier, Patrick; Dubois, Sylvain

2017-12-04

Ti 3 [Al 1-δ Cu δ ]C 2 MAX phase solid solutions have been synthesized by sintering compacted Ti 3 AlC 2 -Cu composites produced by mechanical milling. Using X-ray and neutron diffraction techniques, it is demonstrated that the Cu mixing into the Al site is accompanied by lattice distortion, which leads to symmetry reduction from a hexagonal to a monoclinic structure. Such symmetry reduction likely results from this mixing through deviation of the A-site position from the special (0, 0, 1 / 4 ) position within the P6 3 /mmc space group of the original Ti 3 AlC 2 structure. Moreover, it is demonstrated that the Cu admixture into the A site can be adjusted from the composition of the reactant mixture. The lattice parameter variation of the solid solution compounds, with 10-50 atom % Cu in the A site, is found to be consistent with Vegard's law.

Duality symmetry and power-law fading of frustration in a quantum multiconnected superconductor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, S.N.; Ralston, J.P.

1991-03-01

We generalize the Alexander--de Gennes equations to a new system of superconducting-wire networks, allowing for variation of the cross-sectional area of wires. The generalized equations are solved for a square lattice of different cross-sectional-area ratios {lambda} in the {ital x} and {ital y} directions. A symmetry of {lambda}{r arrow}1/{lambda} is related to the Aubry-Andre duality and an obvious geometric property. We find that even a slight geometric asymmetry can soften the fine structure of the magnetic phase boundary considerably. We obtain a power-law dependence on the parameter {lambda} as {lambda}{r arrow}{infinity} and {lambda}{r arrow}0. For a finite-area ratio {lambda}, wemore » speculate that a simple analytic fit incorporating the dual symmetry is close to the exact nonperturbative behavior. The system is also related analytically to a recent study of Hu and Chen, which revealed a power-law behavior for a rectangular lattice.« less

Structural elucidation and magnetic behavior evaluation of Cu-Cr doped BaCo-X hexagonal ferrites

NASA Astrophysics Data System (ADS)

Azhar Khan, Muhammad; Hussain, Farhat; Rashid, Muhammad; Mahmood, Asif; Ramay, Shahid M.; Majeed, Abdul

2018-04-01

Ba2-xCuxCo2CryFe28-yO46 (x = 0.0, 0.1, 0.2, 0.3, 0.4, y = 0.0, 0.2, 0.4, 0.6, 0.8) X-type hexagonal ferrites were synthesized via micro-emulsion route. The techniques which were applied to characterize the prepared samples are as follows: X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Dielectric measurements and vibrating sample magnetometer (VSM). The structural parameters i.e. lattice constant (a, c), cell volume (V), X-ray density, bulk density and crystallite size of all the prepared samples were obtained using XRD analysis. The lattice parameters 'a' and 'c' increase from 5.875 Å to 5.934 Å and 83.367 Å to 83.990 Å respectively. The crystallite size of investigated samples lies in the range of 28-32 nm. The magnetic properties of all samples have been calculated by vibrating sample magnetometer (VSM) analysis. The increase in coercivity (Hc) was observed with the increase of doping contents. It was observed that the coercivity (Hc) of all prepared samples is inversely related to the crystalline size which reflects that all materials are super-paramagnetic. The dielectric parameters i.e. dielectric constant, dielectric loss, tangent loss etc were obtained in the frequency range of 1 MHz-3 GHz and followed the Maxwell-Wagner's model. The significant variation the dielectric parameters are observed with increasing frequency. The maximum Q value is obtained at ∼2 GHz due to which these materials are used for high frequency multilayer chip inductors.

Impacts of neodymium on structural, spectral and dielectric properties of LiNi0.5Fe2O4 nanocrystalline ferrites fabricated via micro-emulsion technique

NASA Astrophysics Data System (ADS)

Gilani, Zaheer Abbas; Warsi, Muhammad Farooq; Khan, Muhammad Azhar; Shakir, Imran; Shahid, Muhammad; Anjum, Muhammad Naeem

2015-09-01

Soft ferrites are technologically advanced smart materials and their properties can be tailored by controlling the chemical composition and judicial choice of the metal elements. In this article we discussed the effect of rare earth neodymium (Nd3+) on various properties of LiNi0.5NdxFe2-xO4 spinel ferrites. These ferrites have been synthesized by facile micro-emulsion route and characterized by X-ray diffraction (XRD), fourier transform infrared spectroscopy (FTIR), a.c. electrical conductivity and thermal analysis. The influence of Nd3+ doping on structural and electrical parameters has been investigated. XRD analysis revealed the formation of single cubic spinel structure for x≤0.07. Few traces of secondary phase (NdFeO3) were found for x≥0.105. The secondary phase induced owing to the solubility limit of Nd3+ cations in these ferrites. The lattice parameter (a) and crystallite size (D) both exhibit non-linear relation. The values of "a" and "D" were found in the range 8.322-8.329 Å and 25-32 nm respectively. These variations were attributed to the larger ionic radius of Nd3+ cations as compared to the host cations and lattice strain produced in these ferrites. The dielectric parameters were studied in the range 1 MHz to 3 GHz and these parameters were damped by Nd3+ incorporation and also by increasing the frequency. The reduced dielectric parameters observed in wide frequency range proposed that these nanocrystalline ferrites are potential candidates for fabricating the devices which are required to operate at GHz frequencies.

Influences of vanadium on magnetocrystalline anisotropy and magnetic properties of Gd2Co17-xVx

NASA Astrophysics Data System (ADS)

Chu, W. G.; Rao, G. H.; Liu, G. Y.; Yang, H. F.; Liu, W. F.; Ouyang, Z. W.; Feng, X. M.; Liang, J. K.

2002-12-01

Single-phase Gd2Co17-xVx compounds (x=0.0-1.5) crystallizing in the rhombohedral Th2Zn17 structure have been synthesized. The lattice parameters a and c of the compounds increase linearly with increasing V content, and the rate of increase of c is about 2.5 times as large as that of a. Substitution of a small amount of V atoms (x=0.3) for Co atoms leads to the occurrence of uniaxial magnetocrystalline anisotropy of Gd2Co17-xVx. The anisotropy field HA increases drastically with increasing V content. The variations of both the lattice parameters and the magnetocrystalline anisotropy with V content suggest a preferential occupation of the V atoms at the 6c dumbbell site. The Curie temperature TC, saturation moment MS, and average Co moment <μCo> of the compounds decrease greatly as the V content increases. The rapid decrease of TC is essentially attributed to a serious weakening of the Co-Co interactions due to the preferential occupation of the V atoms at the 6c site. The effect of a strong hybridization between the V and Co atoms is plausibly responsible for the decreases of the MS and <μCo>.

Ordering process in the diffusively coupled logistic lattice

NASA Astrophysics Data System (ADS)

Conrado, Claudine V.; Bohr, Tomas

1991-08-01

We study the ordering process in a lattice of diffusively coupled logistic maps for increasing lattice size. Within a window of parameters, the system goes into a weakly chaotic state with long range "antiferromagnetic" order. This happens for arbitrary lattice size L and the ordering time behaves as t ~ L2 as we would expect from a picture of diffusing defects.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meisner, Ludmila, E-mail: llm@ispms.tsc.ru; Meisner, Stanislav, E-mail: msn@ispms.tsc.ru; Mironov, Yurii, E-mail: myp@ispms.tsc.ru

The paper considers the effects arising on X-ray diffraction patterns taken in different diffraction geometries and how these effects can be interpreted to judge structural states in NiTi near-surface regions after electron and ion beam treatment. It is shown that qualitative and quantitative analysis of phase composition, lattice parameters of main phases, elastic stress states, and their in-depth variation requires X-ray diffraction patterns in both symmetric Bragg–Brentano and asymmetric Lambot–Vassamilleta geometries with variation in X-ray wavelengths and imaging conditions (with and with no β-filter). These techniques of structural phase analysis are more efficient when the thickness of modified NiTi surfacemore » layers is 1–10 μm (after electron beam treatment) and requires special imaging conditions when the thickness of modified NiTi surface layers is no greater than 1 μm (after ion beam treatment)« less

First-principle study of effect of variation of `x' on the band alignment in CZTS1-xSex

NASA Astrophysics Data System (ADS)

Ghemud, Vipul; Kshirsagar, Anjali

2018-04-01

The present work concentrates on the electronic structure study of CZTS1-xSex alloy with x ranging from 0 to 1. For the alloy study, we have carried out first-principles calculations employing generalized gradient approximation for structural optimization and further hybrid functional approach to compare the optical band gap with that obtained from the experiments. A systematic increase in the lattice parameters with lowering of band gap from 1.52eV to 1.04eV is seen with increasing Se concentration from 0 to 100%, however the lowering of valence band edge and conduction band edge is not linear with the concentration variation. Our results indicate that the lowering of band gap is a result increased Cu:d and Se:p hybridization with increasing `x'.

Analytical methods for describing charged particle dynamics in general focusing lattices using generalized Courant-Snyder theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qin, Hong; Davidson, Ronald C.; Burby, Joshua W.

2014-04-08

The dynamics of charged particles in general linear focusing lattices with quadrupole, skew-quadrupole, dipole, and solenoidal components, as well as torsion of the fiducial orbit and variation of beam energy is parametrized using a generalized Courant-Snyder (CS) theory, which extends the original CS theory for one degree of freedom to higher dimensions. The envelope function is generalized into an envelope matrix, and the phase advance is generalized into a 4D symplectic rotation, or a Uð2Þ element. The 1D envelope equation, also known as the Ermakov-Milne-Pinney equation in quantum mechanics, is generalized to an envelope matrix equation in higher dimensions. Othermore » components of the original CS theory, such as the transfer matrix, Twiss functions, and CS invariant (also known as the Lewis invariant) all have their counterparts, with remarkably similar expressions, in the generalized theory. The gauge group structure of the generalized theory is analyzed. By fixing the gauge freedom with a desired symmetry, the generalized CS parametrization assumes the form of the modified Iwasawa decomposition, whose importance in phase space optics and phase space quantum mechanics has been recently realized. This gauge fixing also symmetrizes the generalized envelope equation and expresses the theory using only the generalized Twiss function β. The generalized phase advance completely determines the spectral and structural stability properties of a general focusing lattice. For structural stability, the generalized CS theory enables application of the Krein-Moser theory to greatly simplify the stability analysis. The generalized CS theory provides an effective tool to study coupled dynamics and to discover more optimized lattice designs in the larger parameter space of general focusing lattices.« less

Isotope scattering and phonon thermal conductivity in light atom compounds: LiH and LiF

DOE PAGES

Lindsay, Lucas R.

2016-11-08

Engineered isotope variation is a pathway toward modulating lattice thermal conductivity (κ) of a material through changes in phonon-isotope scattering. The effects of isotope variation on intrinsic thermal resistance is little explored, as varying isotopes have relatively small differences in mass and thus do not affect bulk phonon dispersions. However, for light elements isotope mass variation can be relatively large (e.g., hydrogen and deuterium). Using a first principles Peierls-Boltzmann transport equation approach the effects of isotope variance on lattice thermal transport in ultra-low-mass compound materials LiH and LiF are characterized. The isotope mass variance modifies the intrinsic thermal resistance viamore » modulation of acoustic and optic phonon frequencies, while phonon-isotope scattering from mass disorder plays only a minor role. This leads to some unusual cases where values of isotopically pure systems ( 6LiH, 7Li 2H and 6LiF) are lower than the values from their counterparts with naturally occurring isotopes and phonon-isotope scattering. However, these differences are relatively small. The effects of temperature-driven lattice expansion on phonon dispersions and calculated κ are also discussed. This work provides insight into lattice thermal conductivity modulation with mass variation and the interplay of intrinsic phonon-phonon and phonon-isotope scattering in interesting light atom systems.« less

High temperature XRD of Cu{sub 2.1}Zn{sub 0.9}SnSe{sub 4}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chetty, Raju, E-mail: rcmallik@physics.iisc.ernet.in; Mallik, Ramesh Chandra, E-mail: rcmallik@physics.iisc.ernet.in

2014-04-24

Quaternary compound with chemical composition Cu{sub 2.1}Zn{sub 0.9}SnSe{sub 4} is prepared by solid state synthesis. High temperature XRD (X-Ray Diffraction) of this compound is used in studying the effect of temperature on lattice parameters and thermal expansion coefficients. Thermal expansion coefficient is one of the important quantities in evaluating the Grüneisen parameter which further useful in determining the lattice thermal conductivity of the material. The high temperature XRD of the material revealed that the lattice parameters as well as thermal expansion coefficients of the material increased with increase in temperature which confirms the presence of anharmonicty.

Time evolution and dynamical phase transitions at a critical time in a system of one-dimensional bosons after a quantum quench.

PubMed

Mitra, Aditi

2012-12-28

A renormalization group approach is used to show that a one-dimensional system of bosons subject to a lattice quench exhibits a finite-time dynamical phase transition where an order parameter within a light cone increases as a nonanalytic function of time after a critical time. Such a transition is also found for a simultaneous lattice and interaction quench where the effective scaling dimension of the lattice becomes time dependent, crucially affecting the time evolution of the system. Explicit results are presented for the time evolution of the boson interaction parameter and the order parameter for the dynamical transition as well as for more general quenches.

Field-controlled ultrafast magnetization dynamics in two-dimensional nanoscale ferromagnetic antidot arrays

PubMed Central

De, Anulekha; Mondal, Sucheta; Sahoo, Sourav; Barman, Saswati; Otani, Yoshichika; Mitra, Rajib Kumar

2018-01-01

Ferromagnetic antidot arrays have emerged as a system of tremendous interest due to their interesting spin configuration and dynamics as well as their potential applications in magnetic storage, memory, logic, communications and sensing devices. Here, we report experimental and numerical investigation of ultrafast magnetization dynamics in a new type of antidot lattice in the form of triangular-shaped Ni80Fe20 antidots arranged in a hexagonal array. Time-resolved magneto-optical Kerr effect and micromagnetic simulations have been exploited to study the magnetization precession and spin-wave modes of the antidot lattice with varying lattice constant and in-plane orientation of the bias-magnetic field. A remarkable variation in the spin-wave modes with the orientation of in-plane bias magnetic field is found to be associated with the conversion of extended spin-wave modes to quantized ones and vice versa. The lattice constant also influences this variation in spin-wave spectra and spin-wave mode profiles. These observations are important for potential applications of the antidot lattices with triangular holes in future magnonic and spintronic devices. PMID:29719763

Graphene addition to MgB{sub 2} superconductor obtained by ex-situ spark plasma sintering technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aldica, G.; Burdusel, M.; Popa, S.

Highlights: • Graphene-added dense MgB{sub 2} was prepared by ex-situ spark plasma sintering. • There is a limited interaction between graphene and MgB{sub 2}. • Addition of graphene (G) shows a small enhancement of J{sub c} and μ{sub 0}H{sub irr}. • G is one of the least effective C-containing additions. - Abstract: Graphene nanopowder (G) with average thickness particle size of about 6–8 nm was added to MgB{sub 2} commercial powder. Starting composition was (MgB{sub 2}){sub (1−x)}(G){sub x}, x = 0.0125, 0.025, 0.05. Processing was performed by Spark Plasma Sintering (SPS) technique. All added samples have high density (above 95%).more » The critical temperature (T{sub c}) and the lattice parameter a (c-axis lattice parameter is constant) show a small variation suggesting that carbon substitution for boron is low. TEM observations show the presence of un-reacted graphene plates supporting the T{sub c} and structural results. It also indicates that G-addition does not modify the MgB{sub 2} microstructure. Despite this, there is an optimum doped sample (MgB{sub 2}){sub 0.9875}(G){sub 0.0125} for which the critical current density at temperatures below 25 K is slightly higher at high magnetic fields than for the pristine sample. The addition of G is found as one of the least effective C-source additions enhancing J{sub c}. We discuss results as being strongly related to variation of the residual stress.« less

Irradiation effects and micro-structural changes in large grain uranium dioxide fuel investigated by micro-beam X-ray diffraction

NASA Astrophysics Data System (ADS)

Mieszczynski, C.; Kuri, G.; Degueldre, C.; Martin, M.; Bertsch, J.; Borca, C. N.; Grolimund, D.; Delafoy, Ch.; Simoni, E.

2014-01-01

Microstructural changes in a set of commercial grade UO2 fuel samples have been investigated using synchrotron based micro-focused X-ray fluorescence (μ-XRF) and X-ray diffraction (μ-XRD) techniques. The results are associated with conventional UO2 materials and relatively larger grain chromia-doped UO2 fuels, irradiated in a commercial light water reactor plant (average burn-up: 40 MW d kg-1). The lattice parameters of UO2 in fresh and irradiated specimens have been measured and compared with theoretical predictions. In the pristine state, the doped fuel has a somewhat smaller lattice parameter than the standard UO2 as a result of chromia doping. Increase in micro-strain and lattice parameter in irradiated materials is highlighted. All irradiated samples behave in a similar manner with UO2 lattice expansion occurring upon irradiation, where any Cr induced effect seems insignificant and accumulated lattice defects prevail. Elastic strain energy densities in the irradiated fuels are also evaluated based on the UO2 crystal lattice strain and non-uniform strain. The μ-XRD patterns further allow the evaluation of the crystalline domain size and sub-grain formation at different locations of the irradiated UO2 pellets.

Thermodynamic properties of rhodium at high temperature and pressure by using mean field potential approach

NASA Astrophysics Data System (ADS)

Kumar, Priyank; Bhatt, Nisarg K.; Vyas, Pulastya R.; Gohel, Vinod B.

2016-10-01

The thermophysical properties of rhodium are studied up to melting temperature by incorporating anharmonic effects due to lattice ions and thermally excited electrons. In order to account anharmonic effects due to lattice vibrations, we have employed mean field potential (MFP) approach and for thermally excited electrons Mermin functional. The local form of the pseudopotential with only one effective adjustable parameter rc is used to construct MFP and hence vibrational free energy due to ions - Fion. We have studied equation of state at 300 K and further, to access the applicability of present conjunction scheme, we have also estimated shock-Hugoniot and temperature along principle Hugoniot. We have carried out the study of temperature variation of several thermophysical properties like thermal expansion (βP), enthalpy (EH), specific heats at constant pressure and volume (CP and CV), specific heats due to lattice ions and thermally excited electrons ( and , isothermal and adiabatic bulk moduli (BT and Bs) and thermodynamic Gruneisen parameter (γth) in order to examine the inclusion of anharmonic effects in the present study. The computed results are compared with available experimental results measured by using different methods and previously obtained theoretical results using different theoretical philosophy. Our computed results are in good agreement with experimental findings and for some physical quantities better or comparable with other theoretical results. We conclude that local form of the pseudopotential used accounts s-p-d hybridization properly and found to be transferable at extreme environment without changing the values of the parameter. Thus, even the behavior of transition metals having complexity in electronic structure can be well understood with local pseudopotential without any modification in the potential at extreme environment. Looking to the success of present scheme (MFP + pseudopotential) we would like to extend it further for the study of liquid state properties as well as thermophysical properties of d and f block metals.

Additive-manufactured sandwich lattice structures: A numerical and experimental investigation

NASA Astrophysics Data System (ADS)

Fergani, Omar; Tronvoll, Sigmund; Brøtan, Vegard; Welo, Torgeir; Sørby, Knut

2017-10-01

The utilization of additive-manufactured lattice structures in engineered products is becoming more and more common as the competitiveness of AM as a production technology has increased during the past several years. Lattice structures may enable important weight reductions as well as open opportunities to build products with customized functional properties, thanks to the flexibility of AM for producing complex geometrical configurations. One of the most critical aspects related to taking AM into new application areas—such as safety critical products—is currently the limited understanding of the mechanical behavior of sandwich-based lattice structure mechanical under static and dynamic loading. In this study, we evaluate manufacturability of lattice structures and the impact of AM processing parameters on the structural behavior of this type of sandwich structures. For this purpose, we conducted static compression testing for a variety of geometry and manufacturing parameters. Further, the study discusses a numerical model capable of predicting the behavior of different lattice structure. A reasonably good correlation between the experimental and numerical results was observed.

Interplay Between Thin Film Ferroelectric Composition, Microstructure and Microwave Phase Shifter Performance

NASA Technical Reports Server (NTRS)

Mueller, Carl H.; VanKeuls, Frederick W.; Romanofsky, Robert R.; Alterovitz, Samuel A.; Miranda, Felix A.

2003-01-01

One of the keys to successfully incorporating ferroelectric films into Ku-band (12 to 18 GHz) phase shifters is to establish the composition, microstructure, and thickness required to meet the tuning needs, and tailor the film properties to meet these needs. Optimal performance is obtained when the film composition and device design are such that the device performance is limited by odd mode dielectric losses, and these losses are minimized as much as possible while still maintaining adequate tunability. The parameters required to maintain device performance will vary slightly depending on composition, but we can conclude that the best tuning-to-loss figures of merit (K-factor) are obtained when there is minimal variation between the in-plane and out-of-plane lattice parameters, and the full-width half maximum values of the BSTO (002) peaks are less than approximately 0.04 deg. We have observed that for phase shifters in which the ferroelectric crystalline quality and thickness are almost identical, higher losses are observed in films with higher BaISr ratios. The best performance was observed in phase shifters with Ba:Sr = 30:70. The superiority of this composition was attributed to several interacting factors: the B a: Sr ratio was such that the Curie temperature (180 K) was far removed from room temperature, the crystalline quality of the film was excellent, and there was virtually no difference between the inplane and out-of-plane lattice parameters of the film.

Effect of various sintering temperature on resistivity behaviour and magnetoresistance of La{sub 0.67}Ba{sub 0.33}MnO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pratama, R.; Kurniawan, B., E-mail: bkuru07@gmail.com; Manaf, A.

2016-04-19

A detail work was conducted in order to investigate effect of various sintering temperature on resistivity behavior and its relation with the magneto-resistance effect of La{sub 0.67}Ba{sub 0.33}MnO{sub 3} (LBMO). The LBMO samples were synthesized using solid state reaction. Characterization using X-ray diffraction shows that all LBMO samples have a single phase for each variation. Variation of sintering temperature on the LBMO samples affects its lattice parameters. The resistivity measurement in an absence and under applied magnetic field resulted in a highly significant different values. In one of the sintering temperature variation of LBMO, an increasing resistivity had shown atmore » a low temperature and had reached its maximum value at a specific temperature, and then the resistivity decreases to the lowest value near the room temperature. Similar result observed at higher varieties of sintering temperature but with significant lower maximum resistivity.« less

Phase Transformation and Lattice Parameter Changes of Non-trivalent Rare Earth-Doped YSZ as a Function of Temperature

NASA Astrophysics Data System (ADS)

Jiang, Shengli; Huang, Xiao; He, Zhang; Buyers, Andrew

2018-01-01

To examine the effect of doping/co-doping on high-temperature phase compositions of YSZ, stand-alone YSZ and CeO2 and Nb2O5 co-doped YSZ samples were prepared using mechanical alloy and high-temperature sintering. XRD analysis was performed on these samples from room temperature to 1100 °C. The results show that the structure for the co-doped samples tends to be thermally stable when the test temperature is higher than a critical value. Monoclinic phase was dominant in Nb2O5 co-doped YSZ at temperatures lower than 600 °C, while for the YSZ and CeO2 co-doped YSZ, cubic/tetragonal phase was dominant in the whole test temperature range. The lattice parameters for all the samples increase with increasing test temperature generally. The lattice parameters for the two non-trivalent rare earth oxides co-doped YSZ show that the lattice parameter a for the cubic phase of the Ce4+ co-doped YSZ is consistently greater than that of 7YSZ which is related to the presence of larger radius of Ce4+ in the matrix. The lattice parameters a, b, c for the monoclinic phase of Ce4+ co-doped YSZ are much closer to each other than that of the Nb5+ co-doped YSZ, indicating the former has better tendency to form cubic/tetragonal phase, which is desired for vast engineering applications.

Phase Transformation and Lattice Parameter Changes of Non-trivalent Rare Earth-Doped YSZ as a Function of Temperature

NASA Astrophysics Data System (ADS)

Jiang, Shengli; Huang, Xiao; He, Zhang; Buyers, Andrew

2018-05-01

To examine the effect of doping/co-doping on high-temperature phase compositions of YSZ, stand-alone YSZ and CeO2 and Nb2O5 co-doped YSZ samples were prepared using mechanical alloy and high-temperature sintering. XRD analysis was performed on these samples from room temperature to 1100 °C. The results show that the structure for the co-doped samples tends to be thermally stable when the test temperature is higher than a critical value. Monoclinic phase was dominant in Nb2O5 co-doped YSZ at temperatures lower than 600 °C, while for the YSZ and CeO2 co-doped YSZ, cubic/tetragonal phase was dominant in the whole test temperature range. The lattice parameters for all the samples increase with increasing test temperature generally. The lattice parameters for the two non-trivalent rare earth oxides co-doped YSZ show that the lattice parameter a for the cubic phase of the Ce4+ co-doped YSZ is consistently greater than that of 7YSZ which is related to the presence of larger radius of Ce4+ in the matrix. The lattice parameters a, b, c for the monoclinic phase of Ce4+ co-doped YSZ are much closer to each other than that of the Nb5+ co-doped YSZ, indicating the former has better tendency to form cubic/tetragonal phase, which is desired for vast engineering applications.

Non-Perturbative Renormalization of the Lattice Heavy Quark Classical Velocity

NASA Astrophysics Data System (ADS)

Mandula, Jeffrey E.; Ogilvie, Michael C.

1997-02-01

We discuss the renormalization of the lattice formulation of the Heavy Quark Effective Theory (LHQET). In addition to wave function and composite operator renormalizations, on the lattice the classical velocity is also renormalized. The origin of this renormalization is the reduction of Lorentz (or O(4)) invariance to (hyper)cubic invariance. We present results of a new, direct lattice simulation of this finite renormalization, and compare the results to the perturbative (one loop) result. The simulation results are obtained with the use of a variationally optimized heavy-light meson operator, using an ensemble of lattices provided by the Fermilab ACP-MAPS collaboration.

Comparative study on inorganic composition and crystallographic properties of cortical and cancellous bone.

PubMed

Wang, Xiao-Yan; Zuo, Yi; Huang, Di; Hou, Xian-Deng; Li, Yu-Bao

2010-12-01

To comparatively investigate the inorganic composition and crystallographic properties of cortical and cancellous bone via thermal treatment under 700 °C. Thermogravimetric measurement, infrared spectrometer, X-ray diffraction, chemical analysis and X-ray photo-electron spectrometer were used to test the physical and chemical properties of cortical and cancellous bone at room temperature 250 °C, 450 °C, and 650 °C, respectively. The process of heat treatment induced an extension in the a-lattice parameter and changes of the c-lattice parameter, and an increase in the crystallinity reflecting lattice rearrangement after release of lattice carbonate and possible lattice water. The mineral content in cortical and cancellous bone was 73.2wt% and 71.5wt%, respectively. For cortical bone, the weight loss was 6.7% at the temperature from 60 °C to 250 °C, 17.4% from 250 °C to 450 °C, and 2.7% from 450 °C to 700 °C. While the weight loss for the cancellous bone was 5.8%, 19.9%, and 2.8 % at each temperature range, the Ca/P ratio of cortical bone was 1.69 which is higher than the 1.67 of stoichiometric HA due to the B-type CO₃²⁻ substitution in apatite lattice. The Ca/P ratio of cancellous bone was lower than 1.67, suggesting the presence of more calcium deficient apatite. The collagen fibers of cortical bone were arrayed more orderly than those of cancellous bone, while their mineralized fibers ollkded similar. The minerals in both cortical and cancellous bone are composed of poorly crystallized nano-size apatite crystals with lattice carbonate and possible lattice water. The process of heat treatment induces a change of the lattice parameter, resulting in lattice rearrangement after the release of lattice carbonate and lattice water and causing an increase in crystal size and crystallinity. This finding is helpful for future biomaterial design, preparation and application. Copyright © 2010 The Editorial Board of Biomedical and Environmental Sciences. Published by Elsevier B.V. All rights reserved.

GaAs, AlAs, and AlxGa1-xAs: Material parameters for use in research and device applications

NASA Astrophysics Data System (ADS)

Adachi, Sadao

1985-08-01

The AlxGa1-xAs/GaAs heterostructure system is potentially useful material for high-speed digital, high-frequency microwave, and electro-optic device applications. Even though the basic AlxGa1-xAs/GaAs heterostructure concepts are understood at this time, some practical device parameters in this system have been hampered by a lack of definite knowledge of many material parameters. Recently, Blakemore has presented numerical and graphical information about many of the physical and electronic properties of GaAs [J. S. Blakemore, J. Appl. Phys. 53, R123 (1982)]. The purpose of this review is (i) to obtain and clarify all the various material parameters of AlxGa1-xAs alloy from a systematic point of view, and (ii) to present key properties of the material parameters for a variety of research works and device applications. A complete set of material parameters are considered in this review for GaAs, AlAs, and AlxGa1-xAs alloys. The model used is based on an interpolation scheme and, therefore, necessitates known values of the parameters for the related binaries (GaAs and AlAs). The material parameters and properties considered in the present review can be classified into sixteen groups: (1) lattice constant and crystal density, (2) melting point, (3) thermal expansion coefficient, (4) lattice dynamic properties, (5) lattice thermal properties, (6) electronic-band structure, (7) external perturbation effects on the band-gap energy, (8) effective mass, (9) deformation potential, (10) static and high-frequency dielectric constants, (11) magnetic susceptibility, (12) piezoelectric constant, (13) Fröhlich coupling parameter, (14) electron transport properties, (15) optical properties, and (16) photoelastic properties. Of particular interest is the deviation of material parameters from linearity with respect to the AlAs mole fraction x. Some material parameters, such as lattice constant, crystal density, thermal expansion coefficient, dielectric constant, and elastic constant, obey Vegard's rule well. Other parameters, e.g., electronic-band energy, lattice vibration (phonon) energy, Debye temperature, and impurity ionization energy, exhibit quadratic dependence upon the AlAs mole fraction. However, some kinds of the material parameters, e.g., lattice thermal conductivity, exhibit very strong nonlinearity with respect to x, which arises from the effects of alloy disorder. It is found that the present model provides generally acceptable parameters in good agreement with the existing experimental data. A detailed discussion is also given of the acceptability of such interpolated parameters from an aspect of solid-state physics. Key properties of the material parameters for use in research work and a variety of AlxGa1-xAs/GaAs device applications are also discussed in detail.

Inhomogeneous atomic Bose-Fermi mixtures in cubic lattices.

PubMed

Cramer, M; Eisert, J; Illuminati, F

2004-11-05

We determine the ground state properties of inhomogeneous mixtures of bosons and fermions in cubic lattices and parabolic confining potentials. For finite hopping we determine the domain boundaries between Mott-insulator plateaux and hopping-dominated regions for lattices of arbitrary dimension within mean-field and perturbation theory. The results are compared with a new numerical method that is based on a Gutzwiller variational approach for the bosons and an exact treatment for the fermions. The findings can be applied as a guideline for future experiments with trapped atomic Bose-Fermi mixtures in optical lattices.

Highly excited and exotic meson spectrum from dynamical lattice QCD.

PubMed

Dudek, Jozef J; Edwards, Robert G; Peardon, Michael J; Richards, David G; Thomas, Christopher E

2009-12-31

Using a new quark-field construction algorithm and a large variational basis of operators, we extract a highly excited isovector meson spectrum on dynamical anisotropic lattices. We show how carefully constructed operators can be used to reliably identify the continuum spin of extracted states, overcoming the reduced cubic symmetry of the lattice. Using this method we extract, with confidence, excited states, states with exotic quantum numbers (0+-, 1-+, and 2+-), and states of high spin, including, for the first time in lattice QCD, spin-four states.

Antiferroelectric Materials, Applications and Recent Progress on Multiferroic Heterostructures

NASA Astrophysics Data System (ADS)

Zhou, Ziyao; Yang, Qu; Liu, Ming; Zhang, Zhiguo; Zhang, Xinyang; Sun, Dazhi; Nan, Tianxiang; Sun, Nianxiang; Chen, Xing

2015-04-01

Antiferroelectric (AFE) materials with adjacent dipoles oriented in antiparallel directions have a double polarization hysteresis loops. An electric field (E-field)-induced AFE-ferroelectric (FE) phase transition takes place in such materials, leading to a large lattice strain and energy change. The high dielectric constant and the distinct phase transition in AFE materials provide great opportunities for the realization of energy storage devices like super-capacitors and energy conversion devices such as AFE MEMS applications. Lots of work has been done in this field since 60-70 s. Recently, the strain tuning of the spin, charge and orbital orderings and their interactions in complex oxides and multiferroic heterostructures have received great attention. In these systems, a single control parameter of lattice strain is used to control lattice-spin, lattice-phonon, and lattice-charge interactions and tailor properties or create a transition between distinct magnetic/electronic phases. Due to the large strain/stress arising from the phase transition, AFE materials are great candidates for integrating with ferromagnetic (FM) materials to realize in situ manipulation of magnetism and lattice-ordered parameters by voltage. In this paper, we introduce the AFE material and it's applications shortly and then review the recent progress in AFEs based on multiferroic heterostructures. These new multiferroic materials could pave a new way towards next generation light, compact, fast and energy efficient voltage tunable RF/microwave, spintronic and memory devices promising approaches to in situ manipulation of lattice-coupled order parameters is to grow epitaxial oxide films on FE/ferroelastic substrates.

Magnetic field-induced changes of lattice parameters and thermal expansion behavior of the CoMnSi compound

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kou, R. H.; Gao, J.; Wang, G.

2016-02-01

The crystal structure of the CoMnSi compound during zero-field cooling and field cooling from room temperature down to 200 K was studied using the synchrotron radiation X-ray diffraction technique. The results show that the lattice parameters and thermal expansion behavior of the sample are changed by the applied magnetic fields. The lattice contracts along the a axis, but expands along the b and c axes. Due to enlarged and anisotropic changes under a magnetic field of 6 T, the lattice shows an invar-like behavior along all three axes. Critical interatomic distances and bond angles also show large changes under themore » influence of such a high magnetic field. These magnetic field-induced changes of the lattice are discussed with respect to their contributions to the large magnetocaloric effect of the CoMnSi compound.« less

Chemical short-range order and lattice deformations in MgyTi1-yHx thin films probed by hydrogenography

NASA Astrophysics Data System (ADS)

Gremaud, R.; Baldi, A.; Gonzalez-Silveira, M.; Dam, B.; Griessen, R.

2008-04-01

A multisite lattice gas approach is used to model pressure-optical-transmission isotherms (PTIs) recorded by hydrogenography on MgyTi1-yHx sputtered thin films. The model reproduces the measured PTIs well and allows us to determine the chemical short-range order parameter s . The s values are in good agreement with those determined from extended x-ray absorption fine structure measurements. Additionally, the PTI multisite modeling yields a parameter L that accounts for the local lattice deformations with respect to the average MgyTi1-y lattice given by Vegard’s law. It is thus possible to extract two essential characteristics of a metastable alloy from hydrogenographic data.

Ab initio calculations of the lattice dynamics of silver halides

NASA Astrophysics Data System (ADS)

Gordienko, A. B.; Kravchenko, N. G.; Sedelnikov, A. N.

2010-12-01

Based on ab initio pseudopotential calculations, the results of investigations of the lattice dynamics of silver halides AgHal (Hal = Cl, Br, I) are presented. Equilibrium lattice parameters, phonon spectra, frequency densities and effective atomic-charge values are obtained for all types of crystals under study.

Dark Solitons in FPU Lattice Chain

NASA Astrophysics Data System (ADS)

Wang, Deng-Long; Yang, Ru-Shu; Yang, You-Tian

2007-11-01

Based on multiple scales method, we study the nonlinear properties of a new Fermi-Pasta-Ulam lattice model analytically. It is found that the lattice chain exhibits a novel nonlinear elementary excitation, i.e. a dark soliton. Moreover, the modulation depth of dark soliton is increasing as the anharmonic parameter increases.

Lattice instability and enhancement of superconductivity in YB6

NASA Astrophysics Data System (ADS)

Sluchanko, N.; Glushkov, V.; Demishev, S.; Azarevich, A.; Anisimov, M.; Bogach, A.; Voronov, V.; Gavrilkin, S.; Mitsen, K.; Kuznetsov, A.; Sannikov, I.; Shitsevalova, N.; Filipov, V.; Kondrin, M.; Gabáni, S.; Flachbart, K.

2017-10-01

The superconducting and normal state characteristics of yttrium hexaboride (YB6) have been investigated for the single crystals with a transition temperatures Tc ranging between 4.2 K and 7.6 K. The extracted set of microscopic parameters [the coherence length ξ (0 )˜320 -340 Å , the penetration depth λ (0 )˜1100 -3250 Å and the mean free path of charge carriers l =11 -58 Å , the Ginzburg-Landau-Maki parameters κ1 ,2(0 ) ˜3.3 -9.5, and the superconducting gap Δ (0 )˜6.2 -14.8 K] confirms the type II superconductivity in "dirty limit" (ξ ≫l ) with a medium to strong electron-phonon interaction (the electron-phonon interaction constant λe -ph=0.32 -0.96 ) and s -type pairing of charge carriers in this compound [2 Δ (0 ) /kBTc≈3 -4]. The comparative analysis of charge transport (resistivity, Hall and Seebeck coefficients) and thermodynamic (heat capacity, magnetization) properties in the normal state in YB6 allowed to assume a transition into the cage-glass state at T*˜50 K with a static disorder in the arrangement of the Y3 + ions. We argue that the significant Tc variations in YB6 single crystals are determined by two main factors: (i) the superconductivity enhancement is related with the increase of the number of vacancies, both at yttrium and boron sites, leading to nonstoichiometric composition, which is accompanied by the enhancement of electron-phonon interaction in the hexaboride lattice; (ii) stronger Tc depression is observed in near stoichiometric and more dense crystals and it is induced by the development of bcc lattice instability producing strong distortion, disordering, and formation of defect complexes in the matrix of YB6.

A Novel Microcharacterization Technique in the Measurement of Strain and Orientation Gradient in Advanced Materials

NASA Technical Reports Server (NTRS)

Garmestai, H.; Harris, K.; Lourenco, L.

1997-01-01

Representation of morphology and evolution of the microstructure during processing and their relation to properties requires proper experimental techniques. Residual strains, lattice distortion, and texture (micro-texture) at the interface and the matrix of a layered structure or a functionally gradient material and their variation are among parameters important in materials characterization but hard to measure with present experimental techniques. Current techniques available to measure changes in interred material parameters (residual stress, micro-texture, microplasticity) produce results which are either qualitative or unreliable. This problem becomes even more complicated in the case of a temperature variation. These parameters affect many of the mechanical properties of advanced materials including stress-strain relation, ductility, creep, and fatigue. A review of some novel experimental techniques using recent advances in electron microscopy is presented here to measure internal stress, (micro)texture, interracial strength and (sub)grain formation and realignment. Two of these techniques are combined in the chamber of an Environmental Scanning Electron Microscope to measure strain and orientation gradients in advanced materials. These techniques which include Backscattered Kikuchi Diffractometry (BKD) and Microscopic Strain Field Analysis are used to characterize metallic and intermetallic matrix composites and superplastic materials. These techniques are compared with the more conventional x-ray diffraction and indentation techniques.

Variations of Thermal Pressure for Solids along the Principal Hugoniot

NASA Astrophysics Data System (ADS)

Gong, Zizheng; Yu, Hui; Deng, Liwei; Zhang, Li; Yang, Jinke

2006-07-01

The behavior of thermal pressure PTH for all kinds of solid materials was investigated using the lattice dynamics theory up to 500GPa. The results show that for most metals, ionic crystal and minerals, the thermal pressure is approximately independent on volume, whereas the thermal pressure of a few solids has strong dependence on volume. The volume dependence of thermal pressure has no relation with the chemical bonding type and crystal structure of materials, but is correlated with the Debye temperature ΘD and the second Grüneisen parameter q. The ratio of the thermal pressure to the total pressure (PTH /PTotal) along the Hugoniot keeps constant over a wide compression range, not only for non-porous materials but also for porous materials within certain porosity, which could explain the existence of material constant parameter β along solid Hugoniot.

Pressure-induced increase of exciton-LO-phonon coupling in a ZnCdSe/ZnSe quantum well

NASA Astrophysics Data System (ADS)

Guo, Z. Z.; Liang, X. X.; Ban, S. L.

2003-07-01

The possibility of pressure-induced increase of exciton-LO-phonon coupling in ZnCdSe/ZnSe quantum wells is studied. The ground state binding energies of the heavy hole excitons are calculated using a variational method with consideration of the electron-phonon interaction and the pressure dependence of the parameters. The results show that for quantum wells with intermediate well width, the exciton binding energy and the LO-phonon energy may coincide in the course of pressure increasing, resulting in the increase of exciton-LO-phonon coupling. It is also found that among the pressure-dependent parameters, the influence of the lattice constant is the most important one. The changes of both the effective masses and the dielectric constants have obvious effects on the exciton binding energy, but their influences are counterbalanced.

Characteristics of YBa2Cu3O7 high-Tc superconductor with KCl

NASA Astrophysics Data System (ADS)

Yoon, Ki Hyun; Chang, Sung Sik

1990-03-01

The lattice parameters, microstructural change, transition temperature, and electrical properties of the YBa2-xKxCu3O7 high-Tc superconductor in the range from x=0 to x=0.25 have been investigated. The high-Tc orthorhombic phase increases with increasing KCl up to x=0.20, above which it decreases. The lattice parameters decrease with increasing KCl up to x=0.10, and then become nearly uniform. The grain size increases with increasing KCl up to x=0.20 due to its role as sintering agent. The specimens with x=0.2 have transition temperatures of 96 K and high magnetic susceptibility due to the contraction of lattice parameters a and b and the increase of orthorhombic distortion.

Chaos-Assisted Quantum Tunneling and Delocalization Caused by Resonance or Near-Resonance

NASA Astrophysics Data System (ADS)

Liang, Danfu; Zhang, Jiawei; Zhang, Xili

2018-05-01

We investigate the quantum transport of a single particle trapped in a tilted optical lattice modulated with periodical delta kicks, and attempt to figure out the relationship between chaos and delocalization or quantum tunneling. We illustrate some resonant parameter lines existing in both chaotic and regular parameter regions, and discover the velocity of delocalization of particle tends to faster in the resonant line as well as the lines in which the lattice tilt is an integral multiple n of tilt driving frequency in chaotic region. While the degree of localization is linked to the distance between parameter points and resonant lines. Those useful results can be experimentally applied to control chaos-assisted transport of single particle held in optical lattices.

Reduced lattice thermal conductivity of Fe-bearing bridgmanite in Earth's deep mantle: Reduced Conductivity of Fe-Bridgmanite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hsieh, Wen-Pin; Deschamps, Frédéric; Okuchi, Takuo

Complex seismic, thermal, and chemical features have been reported in Earth's lowermost mantle. In particular, possible iron enrichments in the large low shear-wave velocity provinces (LLSVPs) could influence thermal transport properties of the constituting minerals in this region, altering the lower mantle dynamics and heat flux across core-mantle boundary (CMB). Thermal conductivity of bridgmanite is expected to partially control the thermal evolution and dynamics of Earth's lower mantle. Importantly, the pressure-induced lattice distortion and iron spin and valence states in bridgmanite could affect its lattice thermal conductivity, but these effects remain largely unknown. Here we precisely measured the lattice thermalmore » conductivity of Fe-bearing bridgmanite to 120 GPa using optical pump-probe spectroscopy. The conductivity of Fe-bearing bridgmanite increases monotonically with pressure but drops significantly around 45 GPa due to pressure-induced lattice distortion on iron sites. Our findings indicate that lattice thermal conductivity at lowermost mantle conditions is twice smaller than previously thought. The decrease in the thermal conductivity of bridgmanite in mid-lower mantle and below would promote mantle flow against a potential viscosity barrier, facilitating slabs crossing over the 1000 km depth. Modeling of our results applied to LLSVPs shows that variations in iron and bridgmanite fractions induce a significant thermal conductivity decrease, which would enhance internal convective flow. Our CMB heat flux modeling indicates that while heat flux variations are dominated by thermal effects, variations in thermal conductivity also play a significant role. The CMB heat flux map we obtained is substantially different from those assumed so far, which may influence our understanding of the geodynamo.« less

Reduced Lattice Thermal Conductivity of Fe-bearing Bridgmanite in Earth's Deep Mantle

NASA Astrophysics Data System (ADS)

Hsieh, W. P.; Deschamps, F.; Okuchi, T.; Lin, J. F.

2017-12-01

Complex seismic and thermo-chemical features have been revealed in Earth's lowermost mantle. Particularly, possible iron enrichments in the large low shear-wave velocity provinces (LLSVPs) could influence thermal transport properties of the constituting minerals in this region, which, in turn, may alter the lower mantle dynamics and heat flux across core-mantle boundary (CMB). Thermal conductivity of bridgmanite is expected to partially control the thermal evolution and dynamics of Earth's lower mantle. Importantly, the pressure-induced lattice distortion in bridgmanite could affect its lattice thermal conductivity, but this effect remains largely unknown. Here we report our measurements of the lattice thermal conductivity of Fe-bearing and (Fe,Al)-bearing bridgmanites to 120 GPa using optical pump-probe spectroscopy. The thermal conductivity of Fe-bearing bridgmanite increases monotonically with pressure, but drops significantly around 45 GPa presumably due to pressure-induced lattice distortion on iron sites. Our findings indicate that lattice thermal conductivity at lowermost mantle conditions is twice smaller than previously thought. The decrease in the thermal conductivity of bridgmanite in mid-lower mantle and below would promote mantle flow against a potential viscosity barrier, facilitating slabs crossing over the 1000-km depth. Modeling of our results applied to the LLSVPs shows that variations in iron and bridgmanite fractions induce a significant thermal conductivity decrease, which would enhance internal convective flow. Our CMB heat flux modeling indicates that, while heat flux variations are dominated by thermal effects, variations in thermal conductivity also play a significant role. The CMB heat flux map we obtained is substantially different from those assumed so far, which may influence our understanding of the geodynamo.

Programmable superpositions of Ising configurations

NASA Astrophysics Data System (ADS)

Sieberer, Lukas M.; Lechner, Wolfgang

2018-05-01

We present a framework to prepare superpositions of bit strings, i.e., many-body spin configurations, with deterministic programmable probabilities. The spin configurations are encoded in the degenerate ground states of the lattice-gauge representation of an all-to-all connected Ising spin glass. The ground-state manifold is invariant under variations of the gauge degrees of freedom, which take the form of four-body parity constraints. Our framework makes use of these degrees of freedom by individually tuning them to dynamically prepare programmable superpositions. The dynamics combines an adiabatic protocol with controlled diabatic transitions. We derive an effective model that allows one to determine the control parameters efficiently even for large system sizes.

A comparison of techniques for nondestructive composition measurements in CdZnTe substrates

NASA Astrophysics Data System (ADS)

Tobin, S. P.; Tower, J. P.; Norton, P. W.; Chandler-Horowitz, D.; Amirtharaj, P. M.; Lopes, V. C.; Duncan, W. M.; Syllaios, A. J.; Ard, C. K.; Giles, N. C.; Lee, Jaesun; Balasubramanian, R.; Bollong, A. B.; Steiner, T. W.; Thewalt, M. L. W.; Bowen, D. K.; Tanner, B. K.

1995-05-01

We report an overview and a comparison of nondestructive optical techniques for determining alloy composition x in Cd1-xZnxTe substrates for HgCdTe epitaxy. The methods for single-point measurements include a new x-ray diffraction technique for precision lattice parameter measurements using a standard highresolution diffractometer, room-temperature photoreflectance, and low-temperature photoluminescence. We compare measurements on the same set of samples by all three techniques. Comparisons of precision and accuracy, with a discussion of the strengths and weaknesses of different techniques, are presented. In addition, a new photoluminescence excitation technique for full-wafer imaging of composition variations is described.

Rheed Investigation of Pd/Al Bimetallic System on KCl(001) Substrate

NASA Astrophysics Data System (ADS)

Masek, K.; Moroz, V.; Matolín, V.

Pd/Al alloys have very interesting properties from the point of view of their possible application in heterogeneous catalysis. Preparation of small heteroepitaxial Pd/Al alloy particles opens a new way in studies of the influence of Pd/Al crystallographic structure on the alloy catalytic properties. Pd/Al alloy particles were grown by the molecular beam epitaxy method. Their crystallographical structure was controlled by reflection high energy electron diffraction (RHEED). It was found that Pd deposited on epitaxial 3D Al particles grown on KCl is intermixing with Al. This process is accompanied by the variation of lattice parameter from the Al value to the Pd one.

Synthesis and structural investigation of new Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) compounds

NASA Astrophysics Data System (ADS)

Patel, Akhilesh K.; Singh, Harishchandra; Suresh, K. G.

2018-05-01

The new polycrystalline compounds Co1-xNixTeO4 (x = 0, 0.2, 0.5, 0.8 and 1) were prepared by sol-gel method and their structural properties have been studied. Structural investigation through Rietveld method shows monoclinic structure with space group P21/c for all compounds. All compounds polyhedral structure found to be in octahedral form with cations (M) at the center and six oxygen atoms at corner of octahedral structure. The lattice parameters variation with Ni substitution are found to be decreasing with Ni substitution.

Polarization-Independent Silicon Metadevices for Efficient Optical Wavefront Control.

PubMed

Chong, Katie E; Staude, Isabelle; James, Anthony; Dominguez, Jason; Liu, Sheng; Campione, Salvatore; Subramania, Ganapathi S; Luk, Ting S; Decker, Manuel; Neshev, Dragomir N; Brener, Igal; Kivshar, Yuri S

2015-08-12

We experimentally demonstrate a functional silicon metadevice at telecom wavelengths that can efficiently control the wavefront of optical beams by imprinting a spatially varying transmittance phase independent of the polarization of the incident beam. Near-unity transmittance efficiency and close to 0-2π phase coverage are enabled by utilizing the localized electric and magnetic Mie-type resonances of low-loss silicon nanoparticles tailored to behave as electromagnetically dual-symmetric scatterers. We apply this concept to realize a metadevice that converts a Gaussian beam into a vortex beam. The required spatial distribution of transmittance phases is achieved by a variation of the lattice spacing as a single geometric control parameter.

Static magnetic susceptibility, crystal field and exchange interactions in rare earth titanate pyrochlores.

PubMed

Malkin, B Z; Lummen, T T A; van Loosdrecht, P H M; Dhalenne, G; Zakirov, A R

2010-07-14

The experimental temperature dependence (T = 2-300 K) of single crystal bulk and site susceptibilities of rare earth titanate pyrochlores R(2)Ti(2)O(7) (R = Sm, Eu, Gd, Tb, Dy, Ho, Er, Yb) is analyzed in the framework of crystal field theory and a mean field approximation. Analytical expressions for the site and bulk susceptibilities of the pyrochlore lattice are derived taking into account long range dipole-dipole interactions and anisotropic exchange interactions between the nearest neighbor rare earth ions. The sets of crystal field parameters and anisotropic exchange coupling constants have been determined and their variations along the lanthanide series are discussed.

In-plane elastic properties of auxetic multilattices

NASA Astrophysics Data System (ADS)

Berinskii, Igor E.

2018-07-01

Numerous studies proposed the possible use of auxetic periodic structures in engineering applications. The regular cellular structures with several nodes in a unit cell of the lattice are referred to as multilattices. In this work, a homogenization procedure was applied to three types of plane multilattices: conventional and re-entrant honeycombs (REH), double arrowheads, and semi REH constructed from elastic ribs. It was shown, that for all considered lattices the components of effective tensors of elasticity can be obtained in an explicit way in the frames of the same approach taking stretching, bending and shear of the ribs into account. As a result, equivalent elastic in-plane properties were found analytically as the functions of geometrical parameters of the lattices and the elastic parameters of the ribs. The estimation of the limits for the elastic properties was also performed. It was investigated how the condition of constant density changes the dependence of the elastic constants on the angles between the nodes. Also, different lattices were investigated at the same reference density taken equal to the density of the honeycomb lattice. The most typical cases from the practical point of view were considered and the corresponding elastic parameters were calculated for them.

Wave Propagation Measurements on Two-Dimensional Lattice.

DTIC Science & Technology

1985-09-15

of boundaries, lattice member connectivities, and structural defects on these parameters. Perhaps, statistical energy analysis or pattern recognition techniques would also be of benefit in such efforts.

Epitaxial effects in thin films of high-Tc cuprates with the K2NiF4 structure

NASA Astrophysics Data System (ADS)

Naito, Michio; Sato, Hisashi; Tsukada, Akio; Yamamoto, Hideki

2018-03-01

La2-xSrxCuO4 (LSCO) and La2-xBaxCuO4 (LBCO) have been recognized as the archetype materials of "hole-doped" high-Tc superconductors. Their crystal structures are relatively simple with a small number of constituent cation elements. In addition, the doping level can be varied by the chemical substitution over a wide range enough to obtain the full spectrum of doping-dependent electronic and magnetic properties. These attractive features have dedicated many researchers to thin-film growth of LSCO and LBCO. The critical temperature (Tc) of LSCO and LBCO is sensitive to strain as manifested by a positive pressure coefficient of Tc in bulk samples. In general, films are strained if they are grown on lattice-mismatched substrates (epitaxial strain). Early attempts (before 1997) at the growth of LSCO and LBCO films resulted in depressed Tc below 30 K as they were grown on a commonly used SrTiO3 substrate (in-plane lattice parameter asub = 3.905 Å): the in-plane lattice parameters of LSCO and LBCO are ≤3.80 Å, and hence tensile epitaxial strain is introduced. The situation was changed by the use of LaSrAlO4 substrates with a slightly shorter in-plane lattice constant (asub = 3.756 Å). On LaSrAlO4 substrates, the Tc reaches 45 K in La1.85Sr0.15CuO4, 47 K in La1.85Ba0.15CuO4, and 56 K in ozone-oxidized La2CuO4+δ films, substantially higher than the Tc's of the bulk compounds. The Tc increase in La1.85Sr0.15CuO4 films on LaSrAlO4 and decrease on SrTiO3 are semi-quantitatively in accord with the phenomenological estimations based on the anisotropic strain coefficients of Tc (dTc/dεi). In this review article, we describe the growth and properties of films of cuprates having the K2NiF4 structure, mainly focusing on the increase/decrease of Tc by epitaxial strain and quasi-stable phase formation by epitaxial stabilization. We further extract the structural and/or physical parameters controlling Tc toward microscopic understanding of the variation of Tc by epitaxial strain.

Imaging nanoscale lattice variations by machine learning of x-ray diffraction microscopy data

DOE PAGES

Laanait, Nouamane; Zhang, Zhan; Schlepütz, Christian M.

2016-08-09

In this paper, we present a novel methodology based on machine learning to extract lattice variations in crystalline materials, at the nanoscale, from an x-ray Bragg diffraction-based imaging technique. By employing a full-field microscopy setup, we capture real space images of materials, with imaging contrast determined solely by the x-ray diffracted signal. The data sets that emanate from this imaging technique are a hybrid of real space information (image spatial support) and reciprocal lattice space information (image contrast), and are intrinsically multidimensional (5D). By a judicious application of established unsupervised machine learning techniques and multivariate analysis to this multidimensional datamore » cube, we show how to extract features that can be ascribed physical interpretations in terms of common structural distortions, such as lattice tilts and dislocation arrays. Finally, we demonstrate this 'big data' approach to x-ray diffraction microscopy by identifying structural defects present in an epitaxial ferroelectric thin-film of lead zirconate titanate.« less

Imaging nanoscale lattice variations by machine learning of x-ray diffraction microscopy data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Laanait, Nouamane; Zhang, Zhan; Schlepütz, Christian M.

In this paper, we present a novel methodology based on machine learning to extract lattice variations in crystalline materials, at the nanoscale, from an x-ray Bragg diffraction-based imaging technique. By employing a full-field microscopy setup, we capture real space images of materials, with imaging contrast determined solely by the x-ray diffracted signal. The data sets that emanate from this imaging technique are a hybrid of real space information (image spatial support) and reciprocal lattice space information (image contrast), and are intrinsically multidimensional (5D). By a judicious application of established unsupervised machine learning techniques and multivariate analysis to this multidimensional datamore » cube, we show how to extract features that can be ascribed physical interpretations in terms of common structural distortions, such as lattice tilts and dislocation arrays. Finally, we demonstrate this 'big data' approach to x-ray diffraction microscopy by identifying structural defects present in an epitaxial ferroelectric thin-film of lead zirconate titanate.« less

Spatiotemporal chaos of fractional order logistic equation in nonlinear coupled lattices

NASA Astrophysics Data System (ADS)

Zhang, Ying-Qian; Wang, Xing-Yuan; Liu, Li-Yan; He, Yi; Liu, Jia

2017-11-01

We investigate a new spatiotemporal dynamics with fractional order differential logistic map and spatial nonlinear coupling. The spatial nonlinear coupling features such as the higher percentage of lattices in chaotic behaviors for most of parameters and none periodic windows in bifurcation diagrams are held, which are more suitable for encryptions than the former adjacent coupled map lattices. Besides, the proposed model has new features such as the wider parameter range and wider range of state amplitude for ergodicity, which contributes a wider range of key space when applied in encryptions. The simulations and theoretical analyses are developed in this paper.

Spectroscopic Study of Deep Level Emissions from Acceptor Defects in ZnO Thin Films with Oxygen Rich Stoichiometry

NASA Astrophysics Data System (ADS)

Ilyas, Usman; Rawat, R. S.; Tan, T. L.

2013-10-01

This paper reports the tailoring of acceptor defects in oxygen rich ZnO thin films at different post-deposition annealing temperatures (500-800°C) and Mn doping concentrations. The XRD spectra exhibited the nanocrystalline nature of ZnO thin films along with inconsistent variation in lattice parameters suggesting the temperature-dependent activation of structural defects. Photoluminescence emission spectra revealed the temperature dependent variation in deep level emissions (DLE) with the presence of acceptors as dominating defects. The concentration of native defects was estimated to be increased with temperature while a reverse trend was observed for those with increasing doping concentration. A consistent decrease in DLE spectra, with increasing Mn content, revealed the quenching of structural defects in the optical band gap of ZnO favorable for good quality thin films with enhanced optical transparency.

Influence of Annealing on the Depth Microstructure of the Shot Peened Duplex Stainless Steel at Elevated Temperature

NASA Astrophysics Data System (ADS)

Feng, Qiang; She, Jia; Xiang, Yong; Wu, Xianyun; Wang, Chengxi; Jiang, Chuanhai

The depth profiles of residual stresses and lattice parameters in the surface layers of shot peened duplex stainless steel at elevated temperature were investigated utilizing X-ray diffraction analysis. At each deformation depth, residual stress distributions in both ferrite and austenite were studied by X-ray diffraction stress analysis which is performed on the basis of the sin2ψ method and the lattice parameters were explored by Rietveld method. The results reveal that difference changes of depth residual compressive stress profiles between ferrite and austenite under the same annealing condition are resulted from the diverse coefficient of thermal expansion, dislocation density, etc. for different phases in duplex stainless steel. The relaxations of depth residual stresses in austenite are more obvious than those in ferrite. The lattice parameters decrease in the surface layer with the extending of annealing time, however, they increase along the depth after annealing for 16min. The change of the depth lattice parameters can be ascribed to both thermal expansion and the relaxation of residual stress. The different changes of microstructure at elevated temperature between ferrite and austenite are discussed.

Lattice field theory applications in high energy physics

NASA Astrophysics Data System (ADS)

Gottlieb, Steven

2016-10-01

Lattice gauge theory was formulated by Kenneth Wilson in 1974. In the ensuing decades, improvements in actions, algorithms, and computers have enabled tremendous progress in QCD, to the point where lattice calculations can yield sub-percent level precision for some quantities. Beyond QCD, lattice methods are being used to explore possible beyond the standard model (BSM) theories of dynamical symmetry breaking and supersymmetry. We survey progress in extracting information about the parameters of the standard model by confronting lattice calculations with experimental results and searching for evidence of BSM effects.

Thermodynamic, electronic and magnetic properties of intermetallic compounds through statistical models

NASA Astrophysics Data System (ADS)

Cadeville, M. C.; Pierron-Bohnes, V.; Bouzidi, L.; Sanchez, J. M.

1993-01-01

Local and average electronic and magnetic properties of transition metal alloys are strongly correlated to the distribution of atoms on the lattice sites. The ability of some systems to form long range ordered structures at low temperature allows to discuss their properties in term of well identified occupation operators as those related to long range order (LRO) parameters. We show that using theoretical determinations of these LRO parameters through statistical models like the cluster variation method (CVM) developed to simulate the experimental phase diagrams, we are able to reproduce a lot of physical properties. In this paper we focus on two points: (i) a comparison between CVM results and an experimental determination of the LRO parameter by NMR at 59Co in a CoPt3 compound, and (ii) the modelling of the resistivity of ferromagnetic and paramagnetic intermetallic compounds belonging to Co-Pt, Ni-Pt and Fe-Al systems. All experiments were performed on samples in identified thermodynamic states, implying that kinetic effects are thoroughly taken into account.

EPR and optical investigation of Mn2+ doped L-histidine-4-nitrophenolate 4-nitrophenol single crystal

NASA Astrophysics Data System (ADS)

Prabakaran, R.; Subramanian, P.

2018-04-01

Single crystals of L-histidine-4-nitrophenolate 4-nitrophenol[LHFNP] complex doped with Mn2+ were grown by the slow evaporation method at room temperature. The EPR spectrum reveals the entry of one Mn2+ ion in the lattice. The angular variation plot was drawn between the angles and the magnetic field position. The spin Hamiltonian parameters were obtained by EPR-NMR program. The D and E values show the rhombic field around the ion and is an interstitial one. The g value obtained here suggests that the Mn2+ ion experiences a strong field and there is a transfer of electron from the metal ion to the ligand atom. The optical absorption study shows various bands and are assigned to the transition from the ground state 6A1g(S). The Racah and crystal field parameters have also been evaluated and fitted to the experimental values. The Racah parameter shows the covalent bonding between the metal ion to the ligand.

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

PubMed Central

Shore, Joel D.; Thurston, George M.

2018-01-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of 74 lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (pH-pK,W) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions. PMID:26764648

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field.

PubMed

Shore, Joel D; Thurston, George M

2015-12-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (pH-pK,W) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of pH-pK and W, and 1/W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of √74 lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (pH-pK,W) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions.

Charge-regulation phase transition on surface lattices of titratable sites adjacent to electrolyte solutions: An analog of the Ising antiferromagnet in a magnetic field

NASA Astrophysics Data System (ADS)

Shore, Joel D.; Thurston, George M.

2015-12-01

We report a charge-patterning phase transition on two-dimensional square lattices of titratable sites, here regarded as protonation sites, placed in a low-dielectric medium just below the planar interface between this medium and a salt solution. We calculate the work-of-charging matrix of the lattice with use of a linear Debye-Hückel model, as input to a grand-canonical partition function for the distribution of occupancy patterns. For a large range of parameter values, this model exhibits an approximate inverse cubic power-law decrease of the voltage produced by an individual charge, as a function of its in-lattice separation from neighboring titratable sites. Thus, the charge coupling voltage biases the local probabilities of proton binding as a function of the occupancy of sites for many neighbors beyond the nearest ones. We find that even in the presence of these longer-range interactions, the site couplings give rise to a phase transition in which the site occupancies exhibit an alternating, checkerboard pattern that is an analog of antiferromagnetic ordering. The overall strength W of this canonical charge coupling voltage, per unit charge, is a function of the Debye length, the charge depth, the Bjerrum length, and the dielectric coefficients of the medium and the solvent. The alternating occupancy transition occurs above a curve of thermodynamic critical points in the (p H-p K ,W ) plane, the curve representing a charge-regulation analog of variation of the Néel temperature of an Ising antiferromagnet as a function of an applied, uniform magnetic field. The analog of a uniform magnetic field in the antiferromagnet problem is a combination of p H-p K and W , and 1 /W is the analog of the temperature in the antiferromagnet problem. We use Monte Carlo simulations to study the occupancy patterns of the titratable sites, including interactions out to the 37th nearest-neighbor category (a distance of √{74 } lattice constants), first validating simulations through comparison with exact and approximate results for the nearest-neighbor case. We then use the simulations to map the charge-patterning phase boundary in the (p H-p K ,W ) plane. The physical parameters that determine W provide a framework for identifying and designing real surfaces that could exhibit charge-patterning phase transitions.

Ion beam sputtering of in situ superconducting Y-Ba-Cu-O films

NASA Astrophysics Data System (ADS)

Klein, J. D.; Yen, A.; Clauson, S. L.

1990-05-01

Oriented superconducting YBa2Cu3O7 thin films were deposited on yttria stabilized zirconia and SrTiO3 substrates by ion-beam sputtering of a nonstoichiometric oxide target. The films exhibited zero-resistance critical temperatures as high as 83.5 K without post-deposition anneals. Both the deposition rate and the c-lattice parameter data displayed two distinct regimes of dependence on the beam power of the ion source. Low-power sputtering yielded films with large c-dimensions and low Tc. Higher-power sputtering produced a continuous decrease in the c-lattice parameter and increase in critical temperature. Films having the smaller c-lattice parameters were Cu rich. The Cu content of films deposited at beam voltages of 800 V and above increased with increasing beam power.

B{sub K}-parameter from N{sub f}=2 twisted mass lattice QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Constantinou, M.; Panagopoulos, H.; Skouroupathis, A.

2011-01-01

We present an unquenched N{sub f}=2 lattice computation of the B{sub K} parameter which controls K{sup 0}-K{sup 0} oscillations. A partially quenched setup is employed with two maximally twisted dynamical (sea) light Wilson quarks, and valence quarks of both the maximally twisted and the Osterwalder-Seiler variety. Suitable combinations of these two kinds of valence quarks lead to a lattice definition of the B{sub K} parameter which is both multiplicatively renormalizable and O(a) improved. Employing the nonperturbative RI-MOM scheme, in the continuum limit and at the physical value of the pion mass we get B{sub K}{sup RGI}=0.729{+-}0.030, a number well inmore » line with the existing quenched and unquenched determinations.« less

Ising antiferromagnet on the Archimedean lattices.

PubMed

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

Ising antiferromagnet on the Archimedean lattices

NASA Astrophysics Data System (ADS)

Yu, Unjong

2015-06-01

Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.

Nanoscale control of competing interactions and geometrical frustration in a dipolar trident lattice.

PubMed

Farhan, Alan; Petersen, Charlotte F; Dhuey, Scott; Anghinolfi, Luca; Qin, Qi Hang; Saccone, Michael; Velten, Sven; Wuth, Clemens; Gliga, Sebastian; Mellado, Paula; Alava, Mikko J; Scholl, Andreas; van Dijken, Sebastiaan

2017-10-17

Geometrical frustration occurs when entities in a system, subject to given lattice constraints, are hindered to simultaneously minimize their local interactions. In magnetism, systems incorporating geometrical frustration are fascinating, as their behavior is not only hard to predict, but also leads to the emergence of exotic states of matter. Here, we provide a first look into an artificial frustrated system, the dipolar trident lattice, where the balance of competing interactions between nearest-neighbor magnetic moments can be directly controlled, thus allowing versatile tuning of geometrical frustration and manipulation of ground state configurations. Our findings not only provide the basis for future studies on the low-temperature physics of the dipolar trident lattice, but also demonstrate how this frustration-by-design concept can deliver magnetically frustrated metamaterials.Artificial magnetic nanostructures enable the study of competing frustrated interactions with more control over the system parameters than is possible in magnetic materials. Farhan et al. present a two-dimensional lattice geometry where the frustration can be controlled by tuning the unit cell parameters.

Chimera states in Gaussian coupled map lattices

NASA Astrophysics Data System (ADS)

Li, Xiao-Wen; Bi, Ran; Sun, Yue-Xiang; Zhang, Shuo; Song, Qian-Qian

2018-04-01

We study chimera states in one-dimensional and two-dimensional Gaussian coupled map lattices through simulations and experiments. Similar to the case of global coupling oscillators, individual lattices can be regarded as being controlled by a common mean field. A space-dependent order parameter is derived from a self-consistency condition in order to represent the collective state.

Application of Powder Diffraction Methods to the Analysis of Short- and Long-Range Atomic Order in Nanocrystalline Diamond and SiC: The Concept of the Apparent Lattice Parameter (alp)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.

2003-01-01

Two methods of the analysis of powder diffraction patterns of diamond and SiC nanocrystals are presented: (a) examination of changes of the lattice parameters with diffraction vector Q ('apparent lattice parameter', alp) which refers to Bragg scattering, and (b), examination of changes of inter-atomic distances based on the analysis of the atomic Pair Distribution Function, PDF. Application of these methods was studied based on the theoretical diffraction patterns computed for models of nanocrystals having (i) a perfect crystal lattice, and (ii), a core-shell structure, i.e. constituting a two-phase system. The models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the shell. X-ray and neutron experimental diffraction data of nanocrystalline SiC and diamond powders of the grain diameter from 4 nm up to micrometers were used. The effects of the internal pressure and strain at the grain surface on the structure are discussed based on the experimentally determined dependence of the alp values on the Q-vector, and changes of the interatomic distances with the grain size determined experimentally by the atomic Pair Distribution Function (PDF) analysis. The experimental results lend a strong support to the concept of a two-phase, core and the surface shell structure of nanocrystalline diamond and SiC.

Correlation strength, Lifshitz transition, and the emergence of a two-dimensional to three-dimensional crossover in FeSe under pressure

NASA Astrophysics Data System (ADS)

Skornyakov, S. L.; Anisimov, V. I.; Vollhardt, D.; Leonov, I.

2018-03-01

We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical mean-field theory method (DFT+DMFT). In particular, we perform a structural optimization and compute the evolution of the lattice parameters (volume, c /a ratio, and the internal z position of Se) and the electronic structure of the tetragonal (space group P 4 /n m m ) unit cell of paramagnetic FeSe. Our results for the lattice parameters obtained by structural optimization using DFT+DMFT are in good quantitative agreement with experiment, implying a crucial importance of electron correlations in determining the correct lattice properties of FeSe. Most importantly, upon compression to 10 GPa our results reveal a topological change in the Fermi surface (Lifshitz transition) which is accompanied by a two- to three-dimensional crossover and a small reduction of the quasiparticle mass renormalization compared to ambient pressure. The behavior of the momentum-resolved magnetic susceptibility χ (q ) shows no topological changes of magnetic correlations under pressure but demonstrates a reduction of the degree of the in-plane (π ,π ) stripe-type nesting. Our results for the electronic structure and lattice parameters of FeSe are in good qualitative agreement with recent experiments on its isoelectronic counterpart FeSe1 -xSx .

Galilean-invariant preconditioned central-moment lattice Boltzmann method without cubic velocity errors for efficient steady flow simulations

NASA Astrophysics Data System (ADS)

Hajabdollahi, Farzaneh; Premnath, Kannan N.

2018-05-01

Lattice Boltzmann (LB) models used for the computation of fluid flows represented by the Navier-Stokes (NS) equations on standard lattices can lead to non-Galilean-invariant (GI) viscous stress involving cubic velocity errors. This arises from the dependence of their third-order diagonal moments on the first-order moments for standard lattices, and strategies have recently been introduced to restore Galilean invariance without such errors using a modified collision operator involving corrections to either the relaxation times or the moment equilibria. Convergence acceleration in the simulation of steady flows can be achieved by solving the preconditioned NS equations, which contain a preconditioning parameter that can be used to tune the effective sound speed, and thereby alleviating the numerical stiffness. In the present paper, we present a GI formulation of the preconditioned cascaded central-moment LB method used to solve the preconditioned NS equations, which is free of cubic velocity errors on a standard lattice, for steady flows. A Chapman-Enskog analysis reveals the structure of the spurious non-GI defect terms and it is demonstrated that the anisotropy of the resulting viscous stress is dependent on the preconditioning parameter, in addition to the fluid velocity. It is shown that partial correction to eliminate the cubic velocity defects is achieved by scaling the cubic velocity terms in the off-diagonal third-order moment equilibria with the square of the preconditioning parameter. Furthermore, we develop additional corrections based on the extended moment equilibria involving gradient terms with coefficients dependent locally on the fluid velocity and the preconditioning parameter. Such parameter dependent corrections eliminate the remaining truncation errors arising from the degeneracy of the diagonal third-order moments and fully restore Galilean invariance without cubic defects for the preconditioned LB scheme on a standard lattice. Several conclusions are drawn from the analysis of the structure of the non-GI errors and the associated corrections, with particular emphasis on their dependence on the preconditioning parameter. The GI preconditioned central-moment LB method is validated for a number of complex flow benchmark problems and its effectiveness to achieve convergence acceleration and improvement in accuracy is demonstrated.

First principles study of the ground state properties of Si, Ga, and Ge doped Fe50Al50

NASA Astrophysics Data System (ADS)

Pérez, Carlos Ariel Samudio; dos Santos, Antonio Vanderlei

2018-06-01

The first principles calculation of the structural, electronic and associated properties of the Fe50Al50 alloy (B2 phase) doped by s-p elements (Im = Si, Ga, and Ge) are performed as a function of the atomic concentration on the basis of the Full Potential Linear Augmented Plane Wave (FP-LAPW) method as implemented in the WIEN2k code. The Al substitution by Im (Si and Ge) atoms (principally at a concentration of 6.25 at%) induces a pronounced redistribution of the electronic charge leading to a strong Fe-Im interaction with covalent bonding character. At the same time, decrease the lattice volume (V) while increase the bulk modulus (B). For the alloys containing Ga, the Fe-Ga interaction is also observed but the V and B of the alloy are very near to that of pure Fe-Al alloy. The magnetic moment and hyperfine parameters observed at the lattice sites of studied alloys also show variations, they increase or decrease in relation to that in Fe50Al50 according to the Im that substitutes Al.

2.7 MeV Ar11+ ion irradiation induced structural evolution in Lu2(Ti2-xLux)O7-x/2 pyrochlores

NASA Astrophysics Data System (ADS)

Yang, D. Y.; Liu, C. G.; Zhang, K. Q.; Xia, Y.; Chen, L. J.; Liu, H.; Li, Y. H.

2015-11-01

This paper aims to study the radiation effects of nonstoichiometric pyrochlore series Lu2(Ti2-xLux)O7-x/2 (x = 0-0.667). Polycrystalline Lu2(Ti2-xLux)O7-x/2 samples were irradiated with 2.7 MeV Ar11+ ions up to a fluence of 8 × 1014 ions/cm2. The irradiated samples were characterized using grazing incidence X-ray diffraction technique. The results reveal that Lu2(Ti2-xLux)O7-x/2 samples undergo significant amorphization and lattice swelling upon irradiation. Specifically, the amorphization process is predominantly driven by ballistic nuclear energy deposition of Ar11+ ions at this energy regime, which can be well described by a direct-impact/defect-stimulated model. Both the amorphization fraction and the relative variation of lattice parameter decrease with increasing x, showing a strong dependence on the chemical composition. The results are then discussed in the framework of the structural disorder and recovery ability from damage, applying an atomic layer model.

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zunger, A.; Cohen, M.L.

The bulk properties of Mo and W are calculated using the recently developed momentum-space approach for calculating total energy via a nonlocal pseudopotential. This approach avoids any shape approximation to the variational charge density (e.g., muffin tins), is fully self-consistent, and replaces the multidimensional and multicenter integrals akin to real-space representations by simple and readily convergent reciprocal-space lattice sums. We use first-principles atomic pseudopotentials which have been previously demonstrated to yield band structures and charge densities for both semiconductors and transition metals in good agreement with experiment and all-electron calculations. Using a mixed-basis representation for the crystalline wave function, wemore » are able to accurately reproduce both the localized and itinerant features of the electronic states in these systems. These first-principles pseudopotentials, together with the self-consistent density-functional representation for both the exchange and the correlation screening, yields agreement with experiment of 0.2% in the lattice parameters, 2% and 11% for the binding energies of Mo and W, respectively, and 12% and 7% for the bulk moduli of Mo and W, respectively.« less

Fractional charge and inter-Landau-level states at points of singular curvature.

PubMed

Biswas, Rudro R; Son, Dam Thanh

2016-08-02

The quest for universal properties of topological phases is fundamentally important because these signatures are robust to variations in system-specific details. Aspects of the response of quantum Hall states to smooth spatial curvature are well-studied, but challenging to observe experimentally. Here we go beyond this prevailing paradigm and obtain general results for the response of quantum Hall states to points of singular curvature in real space; such points may be readily experimentally actualized. We find, using continuum analytical methods, that the point of curvature binds an excess fractional charge and sequences of quantum states split away, energetically, from the degenerate bulk Landau levels. Importantly, these inter-Landau-level states are bound to the topological singularity and have energies that are universal functions of bulk parameters and the curvature. Our exact diagonalization of lattice tight-binding models on closed manifolds demonstrates that these results continue to hold even when lattice effects are significant. An important technological implication of these results is that these inter-Landau-level states, being both energetically and spatially isolated quantum states, are promising candidates for constructing qubits for quantum computation.

Thermal ageing and short-range ordering of Alloy 690 between 350 and 550 °C

NASA Astrophysics Data System (ADS)

Mouginot, Roman; Sarikka, Teemu; Heikkilä, Mikko; Ivanchenko, Mykola; Ehrnstén, Ulla; Kim, Young Suk; Kim, Sung Soo; Hänninen, Hannu

2017-03-01

Thermal ageing of Alloy 690 triggers an intergranular (IG) carbide precipitation and is known to promote an ordering reaction causing lattice contraction. It may affect the long-term primary water stress corrosion cracking (PWSCC) resistance of pressurized water reactor (PWR) components. Four conditions of Alloy 690 (solution annealed, cold-rolled and/or heat-treated) were aged between 350 and 550 °C for 10 000 h and characterized. Although no direct observation of ordering was made, variations in hardness and lattice parameter were attributed to the formation of short-range ordering (SRO) in all conditions with a peak level at 420 °C, consistent with the literature. Prior heat treatment induced ordering before thermal ageing. At higher temperatures, stress relaxation, recrystallization and α-Cr precipitation were observed in the cold-worked samples, while a disordering reaction was inferred in all samples based on a decrease in hardness. IG precipitation of M23C6 carbides increased with increasing ageing temperature in all conditions, as well as diffusion-induced grain boundary migration (DIGM).

Minimization of betatron oscillations of electron beam injected into a time-varying lattice via extremum seeking

DOE PAGES

Scheinker, Alexander; Huang, Xiaobiao; Wu, Juhao

2017-02-20

Here, we report on a beam-based experiment performed at the SPEAR3 storage ring of the Stanford Synchrotron Radiation Lightsource at the SLAC National Accelerator Laboratory, in which a model-independent extremum-seeking optimization algorithm was utilized to minimize betatron oscillations in the presence of a time-varying kicker magnetic field, by automatically tuning the pulsewidth, voltage, and delay of two other kicker magnets, and the current of two skew quadrupole magnets, simultaneously, in order to optimize injection kick matching. Adaptive tuning was performed on eight parameters simultaneously. The scheme was able to continuously maintain the match of a five-magnet lattice while the fieldmore » strength of a kicker magnet was continuously varied at a rate much higher (±6% sinusoidal voltage change over 1.5 h) than typically experienced in operation. Lastly, the ability to quickly tune or compensate for time variation of coupled components, as demonstrated here, is very important for the more general, more difficult problem of global accelerator tuning to quickly switch between various experimental setups.« less

Magnetic nanopantograph in the SrCu2(BO3)2 Shastry–Sutherland lattice

PubMed Central

Radtke, Guillaume; Saúl, Andrés; Dabkowska, Hanna A.; Salamon, Myron B.; Jaime, Marcelo

2015-01-01

Magnetic materials having competing, i.e., frustrated, interactions can display magnetism prolific in intricate structures, discrete jumps, plateaus, and exotic spin states with increasing applied magnetic fields. When the associated elastic energy cost is not too expensive, this high potential can be enhanced by the existence of an omnipresent magnetoelastic coupling. Here we report experimental and theoretical evidence of a nonnegligible magnetoelastic coupling in one of these fascinating materials, SrCu2(BO3)2 (SCBO). First, using pulsed-field transversal and longitudinal magnetostriction measurements we show that its physical dimensions, indeed, mimic closely its unusually rich field-induced magnetism. Second, using density functional-based calculations we find that the driving force behind the magnetoelastic coupling is the CuOCu^ superexchange angle that, due to the orthogonal Cu2+ dimers acting as pantographs, can shrink significantly (0.44%) with minute (0.01%) variations in the lattice parameters. With this original approach we also find a reduction of ∼10% in the intradimer exchange integral J, enough to make predictions for the highly magnetized states and the effects of applied pressure on SCBO. PMID:25646467

Instability of a triangular Abrikosov lattice at values of the Ginzburg–Landau parameter κ close to unity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ovchinnikov, Yu. N., E-mail: ovc@itp.ac.ru; Sigal, I. M.

2016-07-15

The “soft” transverse mode of gapless excitations related to the deformation of a triangular Abrikosov lattice with a single flux quantum per unit cell at an arbitrary value of the Ginzburg–Landau parameter κ is investigated. An Abrikosov lattice with the angle φ = π/3 between the unit cell vectors is shown to be unstable in a narrow range of values, 1 < κ < 1.000634. The excitation spectrum of the mode under consideration at low values of the momentum k (in the k{sup 2} approximation) is isotropic at k lying in a plane perpendicular to the magnetic field.

Computer simulation of fibrillation threshold measurements and electrophysiologic testing procedures

NASA Technical Reports Server (NTRS)

Grumbach, M. P.; Saxberg, B. E.; Cohen, R. J.

1987-01-01

A finite element model of cardiac conduction was used to simulate two experimental protocols: 1) fibrillation threshold measurements and 2) clinical electrophysiologic (EP) testing procedures. The model consisted of a cylindrical lattice whose properties were determined by four parameters: element length, conduction velocity, mean refractory period, and standard deviation of refractory periods. Different stimulation patterns were applied to the lattice under a given set of lattice parameter values and the response of the model was observed through a simulated electrocardiogram. The studies confirm that the model can account for observations made in experimental fibrillation threshold measurements and in clinical EP testing protocols.

Random growth lattice filling model of percolation: a crossover from continuous to discontinuous transition

NASA Astrophysics Data System (ADS)

Roy, Bappaditya; Santra, S. B.

2018-05-01

A random growth lattice filling model of percolation with a touch and stop growth rule is developed and studied numerically on a two dimensional square lattice. Nucleation centers are continuously added one at a time to the empty lattice sites and clusters are grown from these nucleation centers with a growth probability g. For a given g (), the system passes through a critical point during the growth process where the transition from a disconnected to a connected phase occurs. The model is found to exhibit second order continuous percolation transitions as ordinary percolation for whereas for it exhibits weak first order discontinuous percolation transitions. The continuous transitions are characterized by estimating the values of the critical exponents associated with the order parameter fluctuation and the fractal dimension of the spanning cluster over the whole range of g. The discontinuous transitions, however, are characterized by a compact spanning cluster, lattice size independent fluctuation of the order parameter per lattice, departure from power law scaling in the cluster size distribution and weak bimodal distribution of the order parameter. The nature of transitions are further confirmed by studying the Binder cumulant. Instead of a sharp tricritical point, a tricritical region is found to occur for 0.5  <  g  <  0.8 within which the values of the critical exponents change continuously until the crossover from continuous to discontinuous transition is completed.

Phase equilibria and crystal structure of the complex oxides in the Sr Fe Co O system

NASA Astrophysics Data System (ADS)

Aksenova, T. V.; Gavrilova, L. Ya.; Cherepanov, V. A.

2008-06-01

Phase relations in the Sr-Fe-Co-O system have been investigated at 1100 °C in air by X-ray powder diffraction on quenched samples. Solid solutions of the form SrFe 1-xCo xO 3-δ (0⩽ x⩽0.7), Sr 3Fe 2-yCo yO 7-δ (0⩽ y⩽0.4) and Sr 4Fe 6-zCo zO 13±δ (0⩽ z⩽1.6) were prepared by solid-state reaction and by the sol-gel method. The structural parameters of single-phase samples were refined by the Rietveld profile method. The variation of the lattice parameters with composition has been determined for each solid solution and a cross-section of the phase diagram at 1100 °C in air for the entire Sr-Fe-Co-O system has been constructed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Velten, Sven; Streubel, Robert; Farhan, Alan

We report a magnetic X-ray microscopy study of the pattern formation of circulation in arrays of magnetic vortices ordered in a hexagonal and a honeycomb lattice. In the honeycomb lattice, we observe at remanence an ordered phase of alternating circulations, whereas in the hexagonal lattice, small regions of alternating lines form. A variation in the edge-to-edge distance shows that the size of those regions scales with the magnetostatic interaction. Micromagnetic simulations reveal that the patterns result from the formation of flux closure states during the nucleation process.

Effect of pressure variation on structural, elastic, mechanical, optoelectronic and thermodynamic properties of SrNaF3 fluoroperovskite

NASA Astrophysics Data System (ADS)

Erum, Nazia; Azhar Iqbal, Muhammad

2017-12-01

The effect of pressure variation on structural, electronic, elastic, mechanical, optical and thermodynamic characteristics of cubic SrNaF3 fluoroperovskite have been investigated by employing first-principles method within the framework of gradient approximation (GGA). For the total energy calculations, we have used the full-potential linearized augmented plane wave (FP-LAPW) method. Thermodynamic properties are computed in terms of quasi-harmonic Debye model. The pressure effects are determined in the range of 0-25 GPa, in which mechanical stability of SrNaF3 fluoroperovskite remains valid. A prominent decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 25 GPa. The effect of increase in pressure on band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on set of isotropic elastic parameters and their related properties are numerically estimated for SrNaF3 polycrystalline aggregate. Apart of linear dependence of elastic coefficients, transition from brittle to ductile behavior is observed as pressure is increased from 0 to 25 GPa. We have successfully obtained variation of lattice constant, volume expansion, bulk modulus, Debye temperature and specific heat capacities with pressure and temperature in the range of 0-25 GPa and 0-600 K. All the calculated optical properties such as the complex dielectric function ɛ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n(ω), reflectivity R(ω), and effective number of electrons n eff, via sum rules shift towards the higher energies under the application of pressure.

Preparation and benchmarking of ANSL-V cross sections for advanced neutron source reactor studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arwood, J.W.; Ford, W.E. III; Greene, N.M.

1987-01-01

Validity of selected data from the fine-group neutron library was satisfactorily tested in performance parameter calculations for the BAPL-1, TRX-1, and ZEEP-1 thermal lattice benchmarks. BAPL-2 is an H/sub 2/O moderated, uranium oxide lattice; TRX-1 is an H/sub 2/O moderated, 1.31 weight percent enriched uranium metal lattice; ZEEP-1 is a D/sub 2/O-moderated, natural uranium lattice. 26 refs., 1 tab.

Effect of Fourier transform on the streaming in quantum lattice gas algorithms

NASA Astrophysics Data System (ADS)

Oganesov, Armen; Vahala, George; Vahala, Linda; Soe, Min

2018-04-01

All our previous quantum lattice gas algorithms for nonlinear physics have approximated the kinetic energy operator by streaming sequences to neighboring lattice sites. Here, the kinetic energy can be treated to all orders by Fourier transforming the kinetic energy operator with interlaced Dirac-based unitary collision operators. Benchmarking against exact solutions for the 1D nonlinear Schrodinger equation shows an extended range of parameters (soliton speeds and amplitudes) over the Dirac-based near-lattice-site streaming quantum algorithm.

Symbol Recognition Using a Concept Lattice of Graphical Patterns

NASA Astrophysics Data System (ADS)

Rusiñol, Marçal; Bertet, Karell; Ogier, Jean-Marc; Lladós, Josep

In this paper we propose a new approach to recognize symbols by the use of a concept lattice. We propose to build a concept lattice in terms of graphical patterns. Each model symbol is decomposed in a set of composing graphical patterns taken as primitives. Each one of these primitives is described by boundary moment invariants. The obtained concept lattice relates which symbolic patterns compose a given graphical symbol. A Hasse diagram is derived from the context and is used to recognize symbols affected by noise. We present some preliminary results over a variation of the dataset of symbols from the GREC 2005 symbol recognition contest.

Spatially resolved resistivity near the vortex lattice phase transition in Bi 2Sr 2CaCu 2O 8+δ single crystals

NASA Astrophysics Data System (ADS)

Berseth, V.; Indenbom, M. V.; van der Beek, C. J.; D'Anna, G.; Benoit, W.

1997-08-01

Using a multiterminal contact configuration, we investigate the local variations of the resistivity drop near the vortex lattice first order phase transition in a very homogeneous Bi2Sr2CaCu2O8+δ (BSCCO) single crystal.

Nano-Engineering of Active Metamaterials

DTIC Science & Technology

2014-10-29

simulation of linear and nonlinear optical properties and dielectric permittivity including those of dipolar liquids, dendrimers , polymers, and...orders of magnitude with simple variation of chromophore structure. Note that chromophores in dendrimers are usually more stable than the same...chromophore in polymer composites consistent with reduced oxygen accessability in the dendrimer material lattice. Lattice hardening (crosslinking) and

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

NASA Astrophysics Data System (ADS)

Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

2016-10-01

The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Archana, P. S.; Gupta, Arunava; Yusoff, Mashitah M.

Zirconium (Zr) is doped up to 5 at. % in anatase TiO{sub 2} nanowires by electrospinning and used as working electrode in dye-sensitized solar cells. Variations observed in the photovoltaic parameters were correlated by electrochemical impedance spectroscopy, open circuit voltage decay, and X-ray diffraction measurements. Results show that homovalent substitution of Zr in TiO{sub 2} increased the chemical capacitance and electron diffusion coefficient which in turn decreased charge transport resistance and charge transit time. However, lattice strain due to size mismatch between the Zr{sup 4+} and Ti{sup 4+} ions decreased open circuit voltage and fill factor thereby setting a trade-off betweenmore » doping concentration and photovoltaic properties.« less

Proposed square spiral microfabrication architecture for large three-dimensional photonic band gap crystals.

PubMed

Toader, O; John, S

2001-05-11

We present a blueprint for a three-dimensional photonic band gap (PBG) material that is amenable to large-scale microfabrication on the optical scale using glancing angle deposition methods. The proposed chiral crystal consists of square spiral posts on a tetragonal lattice. In the case of silicon posts in air (direct structure), the full PBG can be as large as 15% of the gap center frequency, whereas for air posts in a silicon background (inverted structure) the maximum PBG is 24% of the center frequency. This PBG occurs between the fourth and fifth bands of the photon dispersion relation and is very robust to variations (disorder) in the geometrical parameters of the crystal.

Lattice constant in nonstoichiometric uranium dioxide from first principles

NASA Astrophysics Data System (ADS)

Bruneval, Fabien; Freyss, Michel; Crocombette, Jean-Paul

2018-02-01

Nonstoichiometric uranium dioxide experiences a shrinkage of its lattice constant with increasing oxygen content, in both the hypostoichiometric and the hyperstoichiometric regimes. Based on first-principles calculations within the density functional theory (DFT)+U approximation, we have developed a point defect model that accounts for the volume of relaxation of the most significant intrinsic defects of UO2. Our point defect model takes special care of the treatment of the charged defects in the equilibration of the model and in the determination of reliable defect volumes of formation. In the hypostoichiometric regime, the oxygen vacancies are dominant and explain the lattice constant variation with their surprisingly positive volume of relaxation. In the hyperstoichiometric regime, the uranium vacancies are predicted to be the dominating defect,in contradiction with experimental observations. However, disregarding uranium vacancies allows us to recover a good match for the lattice-constant variation as a function of stoichiometry. This can be considered a clue that the uranium vacancies are indeed absent in UO2 +x, possibly due to the very slow diffusion of uranium.

Effect of solutes on the lattice parameters and elastic stiffness coefficients of body-centered tetragonal Fe

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fellinger, Michael R.; Hector, Jr., Louis G.; Trinkle, Dallas R.

In this study, we compute changes in the lattice parameters and elastic stiffness coefficients C ij of body-centered tetragonal (bct) Fe due to Al, B, C, Cu, Mn, Si, and N solutes. Solute strain misfit tensors determine changes in the lattice parameters as well as strain contributions to the changes in the C ij. We also compute chemical contributions to the changes in the C ij, and show that the sum of the strain and chemical contributions agree with more computationally expensive direct calculations that simultaneously incorporate both contributions. Octahedral interstitial solutes, with C being the most important addition inmore » steels, must be present to stabilize the bct phase over the body-centered cubic phase. We therefore compute the effects of interactions between interstitial C solutes and substitutional solutes on the bct lattice parameters and C ij for all possible solute configurations in the dilute limit, and thermally average the results to obtain effective changes in properties due to each solute. Finally, the computed data can be used to estimate solute-induced changes in mechanical properties such as strength and ductility, and can be directly incorporated into mesoscale simulations of multiphase steels to model solute effects on the bct martensite phase.« less

Tunable Quantum Spin Liquidity in the 1 /6 th-Filled Breathing Kagome Lattice

NASA Astrophysics Data System (ADS)

Akbari-Sharbaf, A.; Sinclair, R.; Verrier, A.; Ziat, D.; Zhou, H. D.; Sun, X. F.; Quilliam, J. A.

2018-06-01

We present measurements on a series of materials, Li2 In1 -xScx Mo3 O8 , that can be described as a 1 /6 th-filled breathing kagome lattice. Substituting Sc for In generates chemical pressure which alters the breathing parameter nonmonotonically. Muon spin rotation experiments show that this chemical pressure tunes the system from antiferromagnetic long range order to a quantum spin liquid phase. A strong correlation with the breathing parameter implies that it is the dominant parameter controlling the level of magnetic frustration, with increased kagome symmetry generating the quantum spin liquid phase. Magnetic susceptibility measurements suggest that this is related to distinct types of charge order induced by changes in lattice symmetry, in line with the theory of Chen et al. [Phys. Rev. B 93, 245134 (2016), 10.1103/PhysRevB.93.245134]. The specific heat for samples at intermediate Sc concentration, which have the minimum breathing parameter, show consistency with the predicted U (1 ) quantum spin liquid.

Separating strain from composition in unit cell parameter maps obtained from aberration corrected high resolution transmission electron microscopy imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schulz, T.; Remmele, T.; Korytov, M.

2014-01-21

Based on the evaluation of lattice parameter maps in aberration corrected high resolution transmission electron microscopy images, we propose a simple method that allows quantifying the composition and disorder of a semiconductor alloy at the unit cell scale with high accuracy. This is realized by considering, next to the out-of-plane, also the in-plane lattice parameter component allowing to separate the chemical composition from the strain field. Considering only the out-of-plane lattice parameter component not only yields large deviations from the true local alloy content but also carries the risk of identifying false ordering phenomena like formations of chains or platelets.more » Our method is demonstrated on image simulations of relaxed supercells, as well as on experimental images of an In{sub 0.20}Ga{sub 0.80}N quantum well. Principally, our approach is applicable to all epitaxially strained compounds in the form of quantum wells, free standing islands, quantum dots, or wires.« less

Design of 3 GeV booster ring lattice

DOE Office of Scientific and Technical Information (OSTI.GOV)

Etisken, O., E-mail: ozgur.etisken@cern.ch; Ciftci, A. K., E-mail: abbas.kenan.ciftci@cern.ch

2016-03-25

The aim of this study is to design of a 3 GeV booster ring for the 3 GeV storage ring. Electrons are needed to be accelerated to 3.0 GeV from 0.15 GeV energy. In this frame, we studied on two options for booster ring; a compact booster and the booster that shares the same tunnel with the storage ring. The lattice type has been chosen FODO for both options, lattice parameters are calculated, sextupole magnets are used to decrease dynamic aperture problem and dynamic aperture calculations are also made with considering of the necessary conditions. After designing and calculating ofmore » the parameters, these designs have been compared with each other. In addition to this comparison, these booster design parameters have been compared with some world centers design parameters and the reliability of the booster design is seen. Beam optics, OPA and Elegant simulation programs have been used in the study calculations.« less

Theoretical investigations on structural, elastic and electronic properties of thallium halides

NASA Astrophysics Data System (ADS)

Singh, Rishi Pal; Singh, Rajendra Kumar; Rajagopalan, Mathrubutham

2011-04-01

Theoretical investigations on structural, elastic and electronic properties, viz. ground state lattice parameter, elastic moduli and density of states, of thallium halides (viz. TlCl and TlBr) have been made using the full potential linearized augmented plane wave method within the generalized gradient approximation (GGA). The ground state lattice parameter and bulk modulus and its pressure derivative have been obtained using optimization method. Young's modulus, shear modulus, Poisson ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature and Grüneisen parameter have also been calculated for these compounds. Calculated structural, elastic and other parameters are in good agreement with the available data.

X-Ray diffraction on large single crystals using a powder diffractometer

DOE PAGES

Jesche, A.; Fix, M.; Kreyssig, A.; ...

2016-06-16

Information on the lattice parameter of single crystals with known crystallographic structure allows for estimations of sample quality and composition. In many cases it is sufficient to determine one lattice parameter or the lattice spacing along a certain, high- symmetry direction, e.g. in order to determine the composition in a substitution series by taking advantage of Vegard’s rule. Here we present a guide to accurate measurements of single crystals with dimensions ranging from 200 μm up to several millimeter using a standard powder diffractometer in Bragg-Brentano geometry. The correction of the error introduced by the sample height and the optimizationmore » of the alignment are discussed in detail. Finally, in particular for single crystals with a plate-like habit, the described procedure allows for measurement of the lattice spacings normal to the plates with high accuracy on a timescale of minutes.« less

Application of Powder Diffraction Methods to the Analysis of the Atomic Structure of Nanocrystals: The Concept of the Apparent Lattice Parameter (ALP)

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Gierlotka, S.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H.-P.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The applicability of standard methods of elaboration of powder diffraction data for determination of the structure of nano-size crystallites is analysed. Based on our theoretical calculations of powder diffraction data we show, that the assumption of the infinite crystal lattice for nanocrystals smaller than 20 nm in size is not justified. Application of conventional tools developed for elaboration of powder diffraction data, like the Rietveld method, may lead to erroneous interpretation of the experimental results. An alternate evaluation of diffraction data of nanoparticles, based on the so-called 'apparent lattice parameter' (alp) is introduced. We assume a model of nanocrystal having a grain core with well-defined crystal structure, surrounded by a surface shell with the atomic structure similar to that of the core but being under a strain (compressive or tensile). The two structural components, the core and the shell, form essentially a composite crystal with interfering, inseparable diffraction properties. Because the structure of such a nanocrystal is not uniform, it defies the basic definitions of an unambiguous crystallographic phase. Consequently, a set of lattice parameters used for characterization of simple crystal phases is insufficient for a proper description of the complex structure of nanocrystals. We developed a method of evaluation of powder diffraction data of nanocrystals, which refers to a core-shell model and is based on the 'apparent lattice parameter' methodology. For a given diffraction pattem, the alp values are calculated for every individual Bragg reflection. For nanocrystals the alp values depend on the diffraction vector Q. By modeling different a0tomic structures of nanocrystals and calculating theoretically corresponding diffraction patterns using the Debye functions we showed, that alp-Q plots show characteristic shapes which can be used for evaluation of the atomic structure of the core-shell system. We show, that using a simple model of a nanocrystal with spherical shape and centro-symmetric strain at the surface shell we obtain theoretical alp-Q values which match very well the alp-Q plots determined experimentally for Sic, GaN, and diamond nanopowders. The theoretical models are defined by the lattice parameter of the grain core, thickness of the surface shell, and the magnitude and distribution of the strain field in the surface shell. According to our calculations, the part of the diffraction pattern measured at relatively low diffraction vectors Q (below 10/angstrom) provides information on the surface strain, whle determination of the lattice parameters in the grain core requires measurements at large Q-values (above 15 - 20/angstrom).

Strain relaxation in (0001) AlN/GaN heterostructures

NASA Astrophysics Data System (ADS)

Bourret, Alain; Adelmann, Christoph; Daudin, Bruno; Rouvière, Jean-Luc; Feuillet, Guy; Mula, Guido

2001-06-01

The strain-relaxation phenomena during the early stages of plasma-assisted molecular-beam epitaxy growth of lattice-mismatched wurtzite (0001) AlN/GaN heterostructures have been studied by real-time recording of the in situ reflection high-energy electron diffraction (RHEED), ex situ transmission electron microscopy (TEM), and atomic-force microscopy. A pseudo-two-dimensional layer-by-layer growth is observed at substrate temperatures of 640-660 °C, as evidenced by RHEED and TEM. However, the variation of the in-plane lattice parameter during growth and after growth has been found to be complex. Three steps have been seen during the deposition of lattice-mismatched AlN and GaN layers: they were interpreted as the succession of the formation of flat platelets, 3-6 monolayers high (0.8-1.5 nm) and 10-20 nm in diameter, their partial coalescence, and gradual dislocation introduction. Platelet formation leads to elastic relaxation as high as 1.8%, i.e., a considerable part of the AlN/GaN lattice mismatch of 2.4%, and can be reversible. Platelets are always observed during the initial stages of growth and are almost insensitive to the metal/N ratio. In contrast, platelet coalescence and dislocation introduction are very dependent on the metal/N ratio: no coalescence occurs and the dislocation introduction rate is higher under N-rich conditions. In all cases, the misfit dislocation density, as measured by the irreversible relaxation, is initially of the order of 7×1011 cm-2 and decreases exponentially with the layer thickness. These results are interpreted in the framework of a model that emphasizes the important role of the flat platelets for dislocation nucleation.

Self-energy functional theory with symmetry breaking for disordered lattice bosons

NASA Astrophysics Data System (ADS)

Hügel, Dario; Strand, Hugo U. R.; Pollet, Lode

2018-07-01

We extend the self-energy functional theory to the case of interacting lattice bosons in the presence of symmetry breaking and quenched disorder. The self-energy functional we derive depends only on the self-energies of the disorder-averaged propagators, allowing for the construction of general non-perturbative approximations. Using a simple single-site reference system with only three variational parameters, we are able to reproduce numerically exact quantum Monte Carlo (QMC) results on local observables of the Bose–Hubbard model with box disorder with high accuracy. At strong interactions, the phase boundaries are reproduced qualitatively but shifted with respect to the ones observed with QMC due to the extremely low condensate fraction in the superfluid phase. Deep in the strongly-disordered weakly-interacting regime, the simple reference system employed is insufficient and no stationary solutions can be found within its restricted variational subspace. By systematically analyzing thermodynamical observables and the spectral function, we find that the strongly interacting Bose glass is characterized by different regimes, depending on which local occupations are activated as a function of the disorder strength. We find that the particles delocalize into isolated superfluid lakes over a strongly localized background around maximally-occupied sites whenever these sites are particularly rare. Our results indicate that the transition from the Bose glass to the superfluid phase around unit filling at strong interactions is driven by the percolation of superfluid lakes which form around doubly occupied sites.

S parameter and pseudo Nambu-Goldstone boson mass from lattice QCD.

PubMed

Shintani, E; Aoki, S; Fukaya, H; Hashimoto, S; Kaneko, T; Matsufuru, H; Onogi, T; Yamada, N

2008-12-12

We present a lattice calculation of L10, one of the low-energy constants in chiral perturbation theory, and the charged-neutral pion squared-mass splitting, using dynamical overlap fermion. The exact chiral symmetry of the overlap fermion allows us to reliably extract these quantities from the difference of the vacuum polarization functions for vector and axial-vector currents. In the context of the technicolor models, these two quantities are read as the S parameter and the pseudo Nambu-Goldstone boson mass, respectively, and play an important role in discriminating the models from others. This calculation can serve as a feasibility study of the lattice techniques for more general technicolor gauge theories.

Statistical thermodynamics of long straight rigid rods on triangular lattices: nematic order and adsorption thermodynamic functions.

PubMed

Matoz-Fernandez, D A; Linares, D H; Ramirez-Pastor, A J

2012-09-04

The statistical thermodynamics of straight rigid rods of length k on triangular lattices was developed on a generalization in the spirit of the lattice-gas model and the classical Guggenheim-DiMarzio approximation. In this scheme, the Helmholtz free energy and its derivatives were written in terms of the order parameter, δ, which characterizes the nematic phase occurring in the system at intermediate densities. Then, using the principle of minimum free energy with δ as a parameter, the main adsorption properties were calculated. Comparisons with Monte Carlo simulations and experimental data were performed in order to evaluate the outcome and limitations of the theoretical model.

Time-dependent perpendicular fluctuations in the driven lattice Lorentz gas

NASA Astrophysics Data System (ADS)

Leitmann, Sebastian; Schwab, Thomas; Franosch, Thomas

2018-02-01

We present results for the fluctuations of the displacement of a tracer particle on a planar lattice pulled by a step force in the presence of impenetrable, immobile obstacles. The fluctuations perpendicular to the applied force are evaluated exactly in first order of the obstacle density for arbitrarily strong pulling and all times. The complex time-dependent behavior is analyzed in terms of the diffusion coefficient, local exponent, and the non-Skellam parameter, which quantifies deviations from the dynamics on the lattice in the absence of obstacles. The non-Skellam parameter along the force is analyzed in terms of an asymptotic model and reveals a power-law growth for intermediate times.

Study on the site preference of Ca in superconducting oxides Bi{sub 2}Sr{sub 2−x}Ca{sub x}CuO{sub 6+δ} (0.1 ≤ x ≤ 1.0)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sun, B.Z.; Zhou, S.L.; Wang, H.

2014-01-15

A series of compound with the nominal composition of Bi{sub 2}Sr{sub 2−x}Ca{sub x}CuO{sub 6+δ} (x = 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0) were synthesized by the sol–gel method. Constituent phases and crystal structure of samples were analyzed by X-ray diffraction. It can be found that the Ca-doped Bi-2201 system was composed of Bi-2201 phase containing Ca and a small quantity of Bi{sub 16}(Sr,Ca){sub 14}O{sub 38}. For Bi-2201 unit cell containing Ca, chemical component and site preference of Ca atoms were characterized systematically by transmission electron microscopy. With the introduction of Ca atoms, Sr-sites have been occupiedmore » partially by Ca{sup 2+} in Bi-2201 unit cell, which leads to a decrease in the lattice parameters c and b of the Bi-2201 phase when the Ca-content x is below 0.6. Two types of new orthorhombic lattices are formed in the substitution. One is a lattice with space group Pma2 as the two nearest neighbor Sr-sites in the same Sr–O layer are occupied by Ca{sup 2+}. Its lattice parameters can be characterized as a = 5.402 Å, b = 5.313 Å and c = 24.272 Å, respectively. When two nearest Sr ions of the second neighboring Sr–O layers are replaced by Ca{sup 2+} ions, the lattice with the space group Pmn2{sub 1} can be formed. Its lattice parameters are close to that of the previous. The modulation vector is lying in the a*–c* plane in the two new orthorhombic lattices (Pma2 and Pmn2{sub 1}). Bi/Ca-2201 lattice (with Ca) and Bi-2201 lattice (without Ca) coexist in the same Bi{sub 2}Sr{sub 2−x}Ca{sub x}CuO{sub 6}+{sub δ} grain, which can be described as an intergrowth structure.« less

Lattice model calculation of elastic and thermodynamic properties at high pressure and temperature. [for alkali halides in NaCl lattice

NASA Technical Reports Server (NTRS)

Demarest, H. H., Jr.

1972-01-01

The elastic constants and the entire frequency spectrum were calculated up to high pressure for the alkali halides in the NaCl lattice, based on an assumed functional form of the inter-atomic potential. The quasiharmonic approximation is used to calculate the vibrational contribution to the pressure and the elastic constants at arbitrary temperature. By explicitly accounting for the effect of thermal and zero point motion, the adjustable parameters in the potential are determined to a high degree of accuracy from the elastic constants and their pressure derivatives measured at zero pressure. The calculated Gruneisen parameter, the elastic constants and their pressure derivatives are in good agreement with experimental results up to about 600 K. The model predicts that for some alkali halides the Grunesen parameter may decrease monotonically with pressure, while for others it may increase with pressure, after an initial decrease.

Bandgaps and directional properties of two-dimensional square beam-like zigzag lattices

NASA Astrophysics Data System (ADS)

Wang, Yan-Feng; Wang, Yue-Sheng; Zhang, Chuanzeng

2014-12-01

In this paper we propose four kinds of two-dimensional square beam-like zigzag lattice structures and study their bandgaps and directional propagation of elastic waves. The band structures are calculated by using the finite element method. Both the in-plane and out-of-plane waves are investigated simultaneously via the three-dimensional Euler beam elements. The mechanism of the bandgap generation is analyzed by studying the vibration modes at the bandgap edges. The effects of the geometry parameters of the xy- and z-zigzag lattices on the bandgaps are investigated and discussed. Multiple complete bandgaps are found owing to the separation of the degeneracy by introducing bending arms. The bandgaps are sensitive to the geometry parameters of the periodic systems. The deformed displacement fields of the harmonic responses of a finite lattice structure subjected to harmonic loads at different positions are illustrated to show the directional wave propagation. An extension of the proposed concept to the hexagonal lattices is also presented. The research work in this paper is relevant to the practical design of cellular structures with enhanced vibro-acoustics performance.

The I=2 ππ S-wave Scattering Phase Shift from Lattice QCD

DOE PAGES

Beane, S. R.; Chang, E.; Detmold, W.; ...

2012-02-16

The π +π + s-wave scattering phase-shift is determined below the inelastic threshold using Lattice QCD. Calculations were performed at a pion mass of m π ≈ 390 MeV with an anisotropic n f = 2+1 clover fermion discretization in four lattice volumes, with spatial extent L ≈ 2.0, 2.5, 3.0 and 3.9 fm, and with a lattice spacing of b s ≈ 0.123 fm in the spatial direction and b t b s/3.5 in the time direction. The phase-shift is determined from the energy-eigenvalues of π +π + systems with both zero and non-zero total momentum in the latticemore » volume using Luscher's method. Our calculations are precise enough to allow for a determination of the threshold scattering parameters, the scattering length a, the effective range r, and the shape-parameter P, in this channel and to examine the prediction of two-flavor chiral perturbation theory: m π 2 a r = 3+O(m π 2/Λ χ 2). Chiral perturbation theory is used, with the Lattice QCD results as input, to predict the scattering phase-shift (and threshold parameters) at the physical pion mass. Our results are consistent with determinations from the Roy equations and with the existing experimental phase shift data.« less

Review of lattice results concerning low-energy particle physics: Flavour Lattice Averaging Group (FLAG).

PubMed

Aoki, S; Aoki, Y; Bečirević, D; Bernard, C; Blum, T; Colangelo, G; Della Morte, M; Dimopoulos, P; Dürr, S; Fukaya, H; Golterman, M; Gottlieb, Steven; Hashimoto, S; Heller, U M; Horsley, R; Jüttner, A; Kaneko, T; Lellouch, L; Leutwyler, H; Lin, C-J D; Lubicz, V; Lunghi, E; Mawhinney, R; Onogi, T; Pena, C; Sachrajda, C T; Sharpe, S R; Simula, S; Sommer, R; Vladikas, A; Wenger, U; Wittig, H

2017-01-01

We review lattice results related to pion, kaon, D - and B -meson physics with the aim of making them easily accessible to the particle-physics community. More specifically, we report on the determination of the light-quark masses, the form factor [Formula: see text], arising in the semileptonic [Formula: see text] transition at zero momentum transfer, as well as the decay constant ratio [Formula: see text] and its consequences for the CKM matrix elements [Formula: see text] and [Formula: see text]. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of [Formula: see text] and [Formula: see text] Chiral Perturbation Theory. We review the determination of the [Formula: see text] parameter of neutral kaon mixing as well as the additional four B parameters that arise in theories of physics beyond the Standard Model. The latter quantities are an addition compared to the previous review. For the heavy-quark sector, we provide results for [Formula: see text] and [Formula: see text] (also new compared to the previous review), as well as those for D - and B -meson-decay constants, form factors, and mixing parameters. These are the heavy-quark quantities most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. Finally, we review the status of lattice determinations of the strong coupling constant [Formula: see text].

Topological magnon bands in ferromagnetic star lattice.

PubMed

Owerre, S A

2017-05-10

The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1-3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii-Moriya (DM) spin-orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases.

Spin-orbital quantum liquid on the honeycomb lattice

NASA Astrophysics Data System (ADS)

Corboz, Philippe

2013-03-01

The symmetric Kugel-Khomskii can be seen as a minimal model describing the interactions between spin and orbital degrees of freedom in transition-metal oxides with orbital degeneracy, and it is equivalent to the SU(4) Heisenberg model of four-color fermionic atoms. We present simulation results for this model on various two-dimensional lattices obtained with infinite projected-entangled pair states (iPEPS), an efficient variational tensor-network ansatz for two dimensional wave functions in the thermodynamic limit. This approach can be seen as a two-dimensional generalization of matrix product states - the underlying ansatz of the density matrix renormalization group method. We find a rich variety of exotic phases: while on the square and checkerboard lattices the ground state exhibits dimer-Néel order and plaquette order, respectively, quantum fluctuations on the honeycomb lattice destroy any order, giving rise to a spin-orbital liquid. Our results are supported from flavor-wave theory and exact diagonalization. Furthermore, the properties of the spin-orbital liquid state on the honeycomb lattice are accurately accounted for by a projected variational wave-function based on the pi-flux state of fermions on the honeycomb lattice at 1/4-filling. In that state, correlations are algebraic because of the presence of a Dirac point at the Fermi level, suggesting that the ground state is an algebraic spin-orbital liquid. This model provides a good starting point to understand the recently discovered spin-orbital liquid behavior of Ba3CuSb2O9. The present results also suggest to choose optical lattices with honeycomb geometry in the search for quantum liquids in ultra-cold four-color fermionic atoms. We acknowledge the financial support from the Swiss National Science Foundation.

X-ray absorption microtomography (microCT) and small beam diffraction mapping of sea urchin teeth.

PubMed

Stock, S R; Barss, J; Dahl, T; Veis, A; Almer, J D

2002-07-01

Two noninvasive X-ray techniques, laboratory X-ray absorption microtomography (microCT) and X-ray diffraction mapping, were used to study teeth of the sea urchin Lytechinus variegatus. MicroCT revealed low attenuation regions at near the tooth's stone part and along the carinar process-central prism boundary; this latter observation appears to be novel. The expected variation of Mg fraction x in the mineral phase (calcite, Ca(1-x)Mg(x)CO(3)) cannot account for all of the linear attenuation coefficient decrease in the two zones: this suggested that soft tissue is localized there. Transmission diffraction mapping (synchrotron X-radiation, 80.8 keV, 0.1 x 0.1mm(2) beam area, 0.1mm translation grid, image plate area detector) simultaneously probed variations in 3-D and showed that the crystal elements of the "T"-shaped tooth were very highly aligned. Diffraction patterns from the keel (adaxial web) and from the abaxial flange (containing primary plates and the stone part) differed markedly. The flange contained two populations of identically oriented crystal elements with lattice parameters corresponding to x=0.13 and x=0.32. The keel produced one set of diffraction spots corresponding to the lower x. The compositions were more or less equivalent to those determined by others for camarodont teeth, and the high Mg phase is expected to be disks of secondary mineral epitaxially related to the underlying primary mineral element. Lattice parameter gradients were not noted in the keel or flange. Taken together, the microCT and diffraction results indicated that there was a band of relatively high protein content, of up to approximately 0.25 volume fraction, in the central part of the flange and paralleling its adaxial and abaxial faces. X-ray microCT and microdiffraction data used in conjunction with protein distribution data will be crucial for understanding the properties of various biocomposites and their mechanical functions.

O (a) improvement of 2D N = (2 , 2) lattice SYM theory

NASA Astrophysics Data System (ADS)

Hanada, Masanori; Kadoh, Daisuke; Matsuura, So; Sugino, Fumihiko

2018-04-01

We perform a tree-level O (a) improvement of two-dimensional N = (2 , 2) supersymmetric Yang-Mills theory on the lattice, motivated by the fast convergence in numerical simulations. The improvement respects an exact supersymmetry Q which is needed for obtaining the correct continuum limit without a parameter fine tuning. The improved lattice action is given within a milder locality condition in which the interactions are decaying as the exponential of the distance on the lattice. We also prove that the path-integral measure is invariant under the improved Q-transformation.

Charmonium excited state spectrum in lattice QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jozef Dudek; Robert Edwards; Nilmani Mathur

2008-02-01

Working with a large basis of covariant derivative-based meson interpolating fields we demonstrate the feasibility of reliably extracting multiple excited states using a variational method. The study is performed on quenched anisotropic lattices with clover quarks at the charm mass. We demonstrate how a knowledge of the continuum limit of a lattice interpolating field can give additional spin-assignment information, even at a single lattice spacing, via the overlap factors of interpolating field and state. Excited state masses are systematically high with respect to quark potential model predictions and, where they exist, experimental states. We conclude that this is most likelymore » a result of the quenched approximation.« less

Standard Reference Material (SRM 1990) for Single Crystal Diffractometer Alignment

USGS Publications Warehouse

Wong-Ng, W.; Siegrist, T.; DeTitta, G.T.; Finger, L.W.; Evans, H.T.; Gabe, E.J.; Enright, G.D.; Armstrong, J.T.; Levenson, M.; Cook, L.P.; Hubbard, C.R.

2001-01-01

An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material?? for single crystal diffractometer alignment. This SRM is a set of ???3500 units of Cr-doped Al2O3, or ruby spheres [(0 420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals' the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 A?? ?? 0.0062 A??, and c=12.9979 A?? ?? 0.020 A?? (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Ha??gg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies_ are rhombohedral, with space group R3c. The certified mean unit cell parameters are a=4.76080 ?? 0.00029 A??, and c=12 99568 A?? ?? 0.00087 A?? (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Ha??gg transmission measurements on five samples of powdered rubies (a=4.7610 A?? ?? 0.0013 A??, and c=12.9954 A?? ?? 0.0034 A??) agreed well with the values obtained from the single crystal spheres.

Standard Reference Material (SRM 1990) For Single Crystal Diffractometer Alignment

PubMed Central

Wong-Ng, W.; Siegrist, T.; DeTitta, G. T.; Finger, L. W.; Evans, H. T.; Gabe, E. J.; Enright, G. D.; Armstrong, J. T.; Levenson, M.; Cook, L. P.; Hubbard, C. R.

2001-01-01

An international project was successfully completed which involved two major undertakings: (1) a round-robin to demonstrate the viability of the selected standard and (2) the certification of the lattice parameters of the SRM 1990, a Standard Reference Material® for single crystal diffractometer alignment. This SRM is a set of ≈3500 units of Cr-doped Al2O3, or ruby spheres [(0.420.011 mole fraction % Cr (expanded uncertainty)]. The round-robin consisted of determination of lattice parameters of a pair of crystals: the ruby sphere as a standard, and a zeolite reference to serve as an unknown. Fifty pairs of crystals were dispatched from Hauptman-Woodward Medical Research Institute to volunteers in x-ray laboratories world-wide. A total of 45 sets of data was received from 32 laboratories. The mean unit cell parameters of the ruby spheres was found to be a=4.7608 ű0.0062 Å, and c=12.9979 ű0.020 Å (95 % intervals of the laboratory means). The source of errors of outlier data was identified. The SRM project involved the certification of lattice parameters using four well-aligned single crystal diffractometers at (Bell Laboratories) Lucent Technologies and at NRC of Canada (39 ruby spheres), the quantification of the Cr content using a combined microprobe and SEM/EDS technique, and the evaluation of the mosaicity of the ruby spheres using a double-crystal spectrometry method. A confirmation of the lattice parameters was also conducted using a Guinier-Hägg camera. Systematic corrections of thermal expansion and refraction corrections were applied. These rubies– are rhombohedral, with space group R3¯c. The certified mean unit cell parameters are a=4.76080±0.00029 Å, and c=12.99568 ű0.00087 Å (expanded uncertainty). These certified lattice parameters fall well within the results of those obtained from the international round-robin study. The Guinier-Hägg transmission measurements on five samples of powdered rubies (a=4.7610 ű0.0013 Å, and c = 12.9954 ű0.0034 Å) agreed well with the values obtained from the single crystal spheres. PMID:27500067

Vortex circulation patterns in planar microdisk arrays

DOE PAGES

Velten, Sven; Streubel, Robert; Farhan, Alan; ...

2017-06-26

We report a magnetic X-ray microscopy study of the pattern formation of circulation in arrays of magnetic vortices ordered in a hexagonal and a honeycomb lattice. In the honeycomb lattice, we observe at remanence an ordered phase of alternating circulations, whereas in the hexagonal lattice, small regions of alternating lines form. A variation in the edge-to-edge distance shows that the size of those regions scales with the magnetostatic interaction. Micromagnetic simulations reveal that the patterns result from the formation of flux closure states during the nucleation process.

Local lattice distortion in high-entropy alloys

NASA Astrophysics Data System (ADS)

Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente; Wang, Yandong; Shen, Jiang; Chen, Nanxian

2017-07-01

The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3 d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3 d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.

Role of dimensionality in Axelrod's model for the dissemination of culture

NASA Astrophysics Data System (ADS)

Klemm, Konstantin; Eguíluz, Víctor M.; Toral, Raúl; Miguel, Maxi San

2003-09-01

We analyze a model of social interaction in one- and two-dimensional lattices for a moderate number of features. We introduce an order parameter as a function of the overlap between neighboring sites. In a one-dimensional chain, we observe that the dynamics is consistent with a second-order transition, where the order parameter changes continuously and the average domain diverges at the transition point. However, in a two-dimensional lattice the order parameter is discontinuous at the transition point characteristic of a first-order transition between an ordered and a disordered state.

The relation between lattice parameters and very low twinning stress in Ni50Mn25+x Ga25-x magnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Straka, L.; Drahokoupil, J.; Pacherová, O.; Fabiánová, K.; Kopecký, V.; Seiner, H.; Hänninen, H.; Heczko, O.

2016-02-01

In search of the origins of the extraordinary low twinning stress of Ni-Mn-Ga 10M martensite, we studied the temperature induced changes in lattice parameters of Ni50Mn25+x Ga25-x (x = 2.7-3.9) single crystal samples and compared them with twinning stress dependences. The alloys exhibited transformation to five-layered (10M) martensite structure (cubic to monoclinic) between 297 to 328 K and exhibited the magnetic shape memory effect in martensite. The structural changes were monitored using x-ray diffraction in the temperature range 200-343 K. The 10M structure was approximated by monoclinic lattice, a = b > c, γ > 90° with the coordinates derived from the cubic unit cell of the parent L21 phase. The lattice parameters γ and c/a correlate well with the universal linear increase of twinning stress of type 1 twins with decreasing temperature. On the contrary, the twinning stress is not affected by differences between a and b and thus a/b twins seem to play no role in a - c twin boundary motion resulting in magnetically induced reorientation.

The optical potential on the lattice

DOE PAGES

Agadjanov, Dimitri; Doring, Michael; Mai, Maxim; ...

2016-06-08

The extraction of hadron-hadron scattering parameters from lattice data by using the Luscher approach becomes increasingly complicated in the presence of inelastic channels. We propose a method for the direct extraction of the complex hadron-hadron optical potential on the lattice, which does not require the use of the multi-channel Luscher formalism. Furthermore, this method is applicable without modifications if some inelastic channels contain three or more particles.

Chemically Realistic Tetrahedral Lattice Models for Polymer Chains: Application to Polyethylene Oxide.

PubMed

Dietschreit, Johannes C B; Diestler, Dennis J; Knapp, Ernst W

2016-05-10

To speed up the generation of an ensemble of poly(ethylene oxide) (PEO) polymer chains in solution, a tetrahedral lattice model possessing the appropriate bond angles is used. The distance between noncovalently bonded atoms is maintained at realistic values by generating chains with an enhanced degree of self-avoidance by a very efficient Monte Carlo (MC) algorithm. Potential energy parameters characterizing this lattice model are adjusted so as to mimic realistic PEO polymer chains in water simulated by molecular dynamics (MD), which serves as a benchmark. The MD data show that PEO chains have a fractal dimension of about two, in contrast to self-avoiding walk lattice models, which exhibit the fractal dimension of 1.7. The potential energy accounts for a mild hydrophobic effect (HYEF) of PEO and for a proper setting of the distribution between trans and gauche conformers. The potential energy parameters are determined by matching the Flory radius, the radius of gyration, and the fraction of trans torsion angles in the chain. A gratifying result is the excellent agreement of the pair distribution function and the angular correlation for the lattice model with the benchmark distribution. The lattice model allows for the precise computation of the torsional entropy of the chain. The generation of polymer conformations of the adjusted lattice model is at least 2 orders of magnitude more efficient than MD simulations of the PEO chain in explicit water. This method of generating chain conformations on a tetrahedral lattice can also be applied to other types of polymers with appropriate adjustment of the potential energy function. The efficient MC algorithm for generating chain conformations on a tetrahedral lattice is available for download at https://github.com/Roulattice/Roulattice .

New Possible Structure of Silicide Mg2Si under Pressure

NASA Astrophysics Data System (ADS)

Luniakov, Yu. V.

2018-05-01

As a result of an evolutionary search based on the density functional theory, a new low-symmetry structure of silicide Mg2Si under pressure was discovered. This structure can exist along with the known structures of the symmetry Pnma and P63/mmc and is stable at a pressure of about 20 GPa. The lattice parameters of the discovered structure are in better agreement with the experimental values than the lattice parameters of the known structures.

Ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Louis G.; Trinkle, Dallas R.

2016-10-28

Here, we present an efficient methodology for computing solute-induced changes in lattice parameters and elastic stiffness coefficients Cij of single crystals using density functional theory. We also introduce a solute strain misfit tensor that quantifies how solutes change lattice parameters due to the stress they induce in the host crystal. Solutes modify the elastic stiffness coefficients through volumetric changes and by altering chemical bonds. We compute each of these contributions to the elastic stiffness coefficients separately, and verify that their sum agrees with changes in the elastic stiffness coefficients computed directly using fully optimized supercells containing solutes. Computing the twomore » elastic stiffness contributions separately is more computationally efficient and provides more information on solute effects than the direct calculations. We compute the solute dependence of polycrystalline averaged shear and Young's moduli from the solute dependence of the single-crystal Cij. We then apply this methodology to substitutional Al, B, Cu, Mn, Si solutes and octahedral interstitial C and N solutes in bcc Fe. Comparison with experimental data indicates that our approach accurately predicts solute-induced changes in the lattice parameter and elastic coefficients. The computed data can be used to quantify solute-induced changes in mechanical properties such as strength and ductility, and can be incorporated into mesoscale models to improve their predictive capabilities.« less

Dynamics of a quasiparticle in the α-T3 model: role of pseudospin polarization and transverse magnetic field on zitterbewegung

NASA Astrophysics Data System (ADS)

Biswas, Tutul; Kanti Ghosh, Tarun

2018-02-01

We consider the α-T 3 model which provides a smooth crossover between the honeycomb lattice with pseudospin 1/2 and the dice lattice with pseudospin 1 through the variation of a parameter α. We study the dynamics of a wave packet representing a quasiparticle in the α-T3 model with zero and finite transverse magnetic field. For zero field, it is shown that the wave packet undergoes a transient zitterbewegung (ZB). Various features of ZB depending on the initial pseudospin polarization of the wave packet have been revealed. For an intermediate value of the parameter α i.e. for 0<α<1 the resulting ZB consists of two distinct frequencies when the wave packet was located initially in rim site. However, the wave packet exhibits single frequency ZB for α=0 and α=1 . It is also unveiled that the frequency of ZB corresponding to α=1 gets exactly half of that corresponding to the α=0 case. On the other hand, when the initial wave packet was in hub site, the ZB consists of only one frequency for all values of α. Using stationary phase approximation, we find analytical expression of velocity average which can be used to extract the associated timescale over which the transient nature of ZB persists. On the contrary, the wave packet undergoes permanent ZB in presence of a transverse magnetic field. Due to the presence of a large number of Landau energy levels, the oscillations in ZB appear to be much more complicated. The oscillation pattern depends significantly on the initial pseudospin polarization of the wave packet. Furthermore, it is revealed that the number of the frequency components involved in ZB depends on the parameter α.

Dynamics of a quasiparticle in the α-T3 model: role of pseudospin polarization and transverse magnetic field on zitterbewegung.

PubMed

Biswas, Tutul; Kanti Ghosh, Tarun

2018-01-22

We consider the α-T 3 model which provides a smooth crossover between the honeycomb lattice with pseudospin 1/2 and the dice lattice with pseudospin 1 through the variation of a parameter α. We study the dynamics of a wave packet representing a quasiparticle in the α-T 3 model with zero and finite transverse magnetic field. For zero field, it is shown that the wave packet undergoes a transient zitterbewegung (ZB). Various features of ZB depending on the initial pseudospin polarization of the wave packet have been revealed. For an intermediate value of the parameter α i.e. for [Formula: see text] the resulting ZB consists of two distinct frequencies when the wave packet was located initially in rim site. However, the wave packet exhibits single frequency ZB for [Formula: see text] and [Formula: see text]. It is also unveiled that the frequency of ZB corresponding to [Formula: see text] gets exactly half of that corresponding to the [Formula: see text] case. On the other hand, when the initial wave packet was in hub site, the ZB consists of only one frequency for all values of α. Using stationary phase approximation, we find analytical expression of velocity average which can be used to extract the associated timescale over which the transient nature of ZB persists. On the contrary, the wave packet undergoes permanent ZB in presence of a transverse magnetic field. Due to the presence of a large number of Landau energy levels, the oscillations in ZB appear to be much more complicated. The oscillation pattern depends significantly on the initial pseudospin polarization of the wave packet. Furthermore, it is revealed that the number of the frequency components involved in ZB depends on the parameter α.

350 nm Broadband Supercontinuum Generation Using Dispersion Engineered Near Zero Ultraflat Square-Lattice PCF around 1.55 μm and Fabrication Tolerance Analysis

PubMed Central

Roy Chaudhuri, Partha

2014-01-01

In this work, a new design of ultraflat dispersion PCF based on square-lattice geometry with all uniform air holes towards broadband smooth SCG around the C-band of wavelength has been presented. The air hole of the inner ring was infiltrated with liquid of certain refractive indices. Numerical investigations establish a near zero ultraflattened dispersion of 0 ± 0.78 ps/nm/km in a wavelength range of 1496 nm to 2174 nm (678 nm bandwidth) covering most of the communications bands with the first zero dispersion wavelength around 1.54 μm. With the optimized ultraflattened fiber, we have achieved a broadband SC spectrum with FWHM of 350 nm with the central wavelength of 1550 nm with less than a meter long of the fiber by using a picosecond pulse laser. We have also analyzed the sensitivity of the optimized dispersion design by small variations from the optimum value of the geometrical structural parameters. Our investigations establish that for a negative change of PCF parameters, the profile retains the smooth and flat SCG spectra; however, for a positive change, the smooth and a flat spectrum is lost. The new design of the fiber will be capable of covering huge diverse field of DWDM sources, spectroscopy, meteorology, optical coherence tomography, and optical sensing. PMID:27355018

Study of pressure variation effect on structural, opto-electronic, elastic, mechanical, and thermodynamic properties of SrLiF3

NASA Astrophysics Data System (ADS)

Erum, Nazia; Iqbal, Muhammad Azhar

2017-11-01

The structural, electronic, elastic, optical and thermodynamic properties of cubic fluoroperovskite SrLiF3 at ambient and high-pressure are investigated by using first-principles total energy calculations within the framework of Generalized Gradient Approximation (GGA), combined with Quasi-harmonic Debye model in which the phonon effects are considered. The pressure effects are determined in the range of 0-50 GPa, in which cubic stability of SrLiF3 fluoroperovskite remains valid. The computed lattice parameters agree well with experimental and previous theoretical results. Decrease in lattice constant and bonds length is observed with the increase in pressure from 0 to 50 GPa. The effect of increase in pressure on electronic band structure calculations with GGA and GGA plus Tran-Blaha modified Becke-Johnson (TB-mBJ) potential reveals a predominant characteristic associated with widening of bandgap. The influence of pressure on elastic constants and their related mechanical parameters have been discussed in detail. All the calculated optical properties such as the complex dielectric function Ԑ(ω), optical conductivity σ(ω), energy loss function L(ω), absorption coefficient α(w), refractive index n (ω), reflectivity R (ω), and effective number of electrons neff, via sum rules shift towards the higher energies under the application of pressure. Moreover, important thermodynamic properties heat capacities (Cp and Cv), volume expansion coefficient (α), and Debye temperature (θD) are predicted successfully in the wide temperature and pressure ranges.

Effect of oxygen deposition pressure and temperature on the structure and properties of pulsed laser-deposited La0.67Ca0.33MnOδ films

NASA Astrophysics Data System (ADS)

Horwitz, James S.; Dorsey, Paul C.; Koon, N. C.; Rubinstein, M.; Byers, J. M.; Gillespie, D. J.; Osofsky, Michael S.; Harris, V. G.; Grabowski, K. S.; Knies, D. L.; Donovan, Edward P.; Treece, Randolph E.; Chrisey, Douglas B.

1996-04-01

The effect of substrate temperature and oxygen deposition pressure on the structure and properties of thin films of LaxCa1-xMnO(delta ) has been investigated. Thin films (approximately 1000 angstroms) of La0.67Ca0.33MnO(delta ) were deposited onto LaAlO3 (100) substrates by pulsed laser deposition at a substrate temperature of 600 and 700 degree(s)C. A series of films were grown on different oxygen pressures, between 15 and 400 mTorr, which systematically changed the oxygen concentrations in the films. As-deposited films exhibited an oriented orthorhombic structure. At low oxygen deposition pressures films were preferentially (202) oriented. At high pressures deposited films had a (040) preferred orientation. A 900 degree(s)C anneal in flowing oxygen of a film deposited at low oxygen pressure resulted in a decrease in the a lattice parameter and a change in the preferred orientation from (202) to (040). Vacuum annealing at 550 degree(s)C resulted in an increase in the a lattice parameter. The resistivity as a function of temperature showed a significant variation as a function of growth conditions. The peak in the resistivity curve (Tm) varied between 73 and 150 K depending upon the growth conditions. The activation energy associated with the semiconducting phase was approximately the same for all films (approximately 100 meV).

High-resolution imaging of (100) kyanite surfaces using friction force microscopy in water

NASA Astrophysics Data System (ADS)

Pimentel, Carlos; Gnecco, Enrico; Pina, Carlos M.

2015-05-01

In this paper, we present high-resolution friction force microscopy (FFM) images of the (100) face of kyanite (Al2SiO5) immersed in water. These images show an almost rectangular lattice presumably defined by the protruding oxygen of AlO6 polyhedra. Surface lattice parameters measured on two-dimensional fast Fourier transform (2D-FFT) plots of recorded high-resolution friction maps are in good agreement with lattice parameters calculated from the bulk mineral structure. Friction measurements performed along the [001] and [010] directions on the kyanite (100) face provide similar friction coefficients μ ≈ 0.10, even if the sequences of AlO6 polyhedra are different along the two crystallographic directions.

Electron-lattice coupling after high-energy deposition in aluminum

NASA Astrophysics Data System (ADS)

Gorbunov, S. A.; Medvedev, N. A.; Terekhin, P. N.; Volkov, A. E.

2015-07-01

This paper presents an analysis of the parameters of highly-excited electron subsystem of aluminum, appearing e.g. after swift heavy ion impact or laser pulse irradiation. For elevated electron temperatures, the electron heat capacity and the screening parameter are evaluated. The electron-phonon approximation of electron-lattice coupling is compared with its precise formulation based on the dynamic structure factor (DSF) formalism. The DSF formalism takes into account collective response of a lattice to excitation including all possible limit cases of this response. In particular, it automatically provides realization of electron-phonon coupling as the low-temperature limit, while switching to the plasma-limit for high electron temperatures. Aluminum is chosen as a good model system for illustration of the presented methodology.

Klein tunneling in the α -T3 model

NASA Astrophysics Data System (ADS)

Illes, E.; Nicol, E. J.

2017-06-01

We investigate Klein tunneling for the α -T3 model, which interpolates between graphene and the dice lattice via parameter α . We study transmission across two types of electrostatic interfaces: sharp potential steps and sharp potential barriers. We find both interfaces to be perfectly transparent for normal incidence for the full range of the parameter α for both interfaces. For other angles of incidence, we find that transmission is enhanced with increasing α . For the dice lattice, we find perfect, all-angle transmission across a potential step for incoming electrons with energy equal to half of the height of the potential step. This is analogous to the "super", all-angle transmission reported for the dice lattice for Klein tunneling across a potential barrier.

An analytical study of double bend achromat lattice.

PubMed

Fakhri, Ali Akbar; Kant, Pradeep; Singh, Gurnam; Ghodke, A D

2015-03-01

In a double bend achromat, Chasman-Green (CG) lattice represents the basic structure for low emittance synchrotron radiation sources. In the basic structure of CG lattice single focussing quadrupole (QF) magnet is used to form an achromat. In this paper, this CG lattice is discussed and an analytical relation is presented, showing the limitation of basic CG lattice to provide the theoretical minimum beam emittance in achromatic condition. To satisfy theoretical minimum beam emittance parameters, achromat having two, three, and four quadrupole structures is presented. In this structure, different arrangements of QF and defocusing quadruple (QD) are used. An analytical approach assuming quadrupoles as thin lenses has been followed for studying these structures. A study of Indus-2 lattice in which QF-QD-QF configuration in the achromat part has been adopted is also presented.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hidayat, Arif, E-mail: arif.hidayat.fmipa@um.ac.id; Latifah, Eny; Kurniati, Diana

This study investigated the influence of refraction index strength on the light propagation in refraction index-varied dielectric material. This dielectric material served as photonic lattice. The behavior of light propagation influenced by variation of refraction index in photonic lattice was investigated. Modes of the guiding light were determined numerically using squared-operator iteration method. It was found that the greater the strength of refraction index, the smaller the guiding modes.

Lattice corrections to the quark quasidistribution at one loop

DOE PAGES

Carlson, Carl E.; Freid, Michael

2017-05-12

Here, we calculate radiative corrections to the quark quasidistribution in lattice perturbation theory at one loop to leading orders in the lattice spacing. We also consider one-loop corrections in continuum Euclidean space. We find that the infrared behavior of the corrections in Euclidean and Minkowski space are different. Furthermore, we explore features of momentum loop integrals and demonstrate why loop corrections from the lattice perturbation theory and Euclidean continuum do not correspond with their Minkowski brethren, and comment on a recent suggestion for transcending the differences in the results. Finally, we examine the role of the lattice spacing a andmore » of the r parameter in the Wilson action in these radiative corrections.« less

Chiral effective theory methods and their application to the structure of hadrons from lattice QCD

NASA Astrophysics Data System (ADS)

Shanahan, P. E.

2016-12-01

For many years chiral effective theory (ChEFT) has enabled and supported lattice QCD calculations of hadron observables by allowing systematic effects from unphysical lattice parameters to be controlled. In the modern era of precision lattice simulations approaching the physical point, ChEFT techniques remain valuable tools. In this review we discuss the modern uses of ChEFT applied to lattice studies of hadron structure in the context of recent determinations of important and topical quantities. We consider muon g-2, strangeness in the nucleon, the proton radius, nucleon polarizabilities, and sigma terms relevant to the prediction of dark-matter-hadron interaction cross-sections, among others.

Relativistic energy-dispersion relations of 2D rectangular lattices

NASA Astrophysics Data System (ADS)

Ata, Engin; Demirhan, Doğan; Büyükkılıç, Fevzi

2017-04-01

An exactly solvable relativistic approach based on inseparable periodic well potentials is developed to obtain energy-dispersion relations of spin states of a single-electron in two-dimensional (2D) rectangular lattices. Commutation of axes transfer matrices is exploited to find energy dependencies of the wave vector components. From the trace of the lattice transfer matrix, energy-dispersion relations of conductance and valence states are obtained in transcendental form. Graphical solutions of relativistic and nonrelativistic transcendental energy-dispersion relations are plotted to compare how lattice parameters V0, core and interstitial size of the rectangular lattice affects to the energy-band structures in a situation core and interstitial diagonals are of equal slope.

Lattice corrections to the quark quasidistribution at one loop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Carlson, Carl E.; Freid, Michael

Here, we calculate radiative corrections to the quark quasidistribution in lattice perturbation theory at one loop to leading orders in the lattice spacing. We also consider one-loop corrections in continuum Euclidean space. We find that the infrared behavior of the corrections in Euclidean and Minkowski space are different. Furthermore, we explore features of momentum loop integrals and demonstrate why loop corrections from the lattice perturbation theory and Euclidean continuum do not correspond with their Minkowski brethren, and comment on a recent suggestion for transcending the differences in the results. Finally, we examine the role of the lattice spacing a andmore » of the r parameter in the Wilson action in these radiative corrections.« less

Effects of Sintering Holding Time on the Structural, Electrical and Magnetic Properties of Zn0.95Ni0.05O

NASA Astrophysics Data System (ADS)

Ginting, M.; Aryanto, D.; Kurniawan, C.; Sari, A. Y.; Subhan, A.; Sudiro, T.; Sebayang, P.; Tarigan, E. R.; Nasruddin, M. N.; Sebayang, K.

2017-05-01

Zn0.95Ni0.05O has been synthesized by mixing 5% mol of NiO into ZnO using solid state reaction and high-speed shaker mill method. The samples were sintered at 900 °C with holding time for 2, 4 and 8 hours. Crystal structure, electrical and magnetic properties of Zn0.95Ni0.05O were characterized by using XRD, I-V, C-V and VSM. XRD results showed that variation of holding time does not change the structure of ZnO and no other secondary phase observed. The value of lattice parameters (a and c) tends to decrease proportionally to the holding time. The Intensity value changes and the peak shifted to a higher 2θ angle due to holding time variation. In general, the conductance of Zn0.95Ni0.05O decreases and the magnetic properties decrease also as the holding time is increased.

Remarkable features in lattice-parameter ratios of crystals. II. Monoclinic and triclinic crystals.

PubMed

de Gelder, R; Janner, A

2005-06-01

The frequency distributions of monoclinic crystals as a function of the lattice-parameter ratios resemble the corresponding ones of orthorhombic crystals: an exponential component, with more or less pronounced sharp peaks, with in general the most important peak at the ratio value 1. In addition, the distribution as a function of the monoclinic angle beta has a sharp peak at 90 degrees and decreases sensibly at larger angles. Similar behavior is observed for the three triclinic angular parameters alpha, beta and gamma, with characteristic differences between the organic and metal-organic, bio-macromolecular and inorganic crystals, respectively. The general behavior observed for the hexagonal, tetragonal, orthorhombic, monoclinic and triclinic crystals {in the first part of this series [de Gelder & Janner (2005). Acta Cryst. B61, 287-295] and in the present case} is summarized and commented. The data involved represent 366 800 crystals, with lattice parameters taken from the Cambridge Structural Database, CSD (294 400 entries), the Protein Data Bank, PDB (18 800 entries), and the Inorganic Crystal Structure Database, ICSD (53 600 entries). A new general structural principle is suggested.

Magnetism and Solid Solution Effects in NiAI (40% AI) Alloys

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Chain T; Fu, Chong Long; Chisholm, Matthew F

2007-01-01

The solid solution effects of ternary additions of transition elements in intermetallic Ni-40% Al were investigated by both experimental studies and theoretical calculations. Co solute atoms when sitting at Ni sublattice sites do not affect the lattice parameter and hardening behavior of Ni-40Al. On the other hand, Fe, Mn, and Cr solutes, which are mainly on Al sublattice sites, substantially expand the lattice parameter and produce an unusual solid solution softening effect. First-principles calculations predict that these solute atoms with large unfilled d-band electrons develop large magnetic moments and effectively expand the lattice parameter when occupying Al sublattice sites. Themore » theoretical predictions were verified by both electron loss-energy spectroscopy (EELS) analyses and magnetic susceptibility measurements. The observed softening behavior can be explained quantitatively by the replacement of Ni anti-site defects (potent hardeners) by Fe, Mn, and Cr anti-site defects with smaller atom size mismatch between solute and Al atoms. This study has led to the identification of magnetic interaction as an important physical parameter affecting the solid solution hardening in intermetallic alloys containing transition elements.« less

Spin Bose-metal phase in a spin- (1)/(2) model with ring exchange on a two-leg triangular strip

NASA Astrophysics Data System (ADS)

Sheng, D. N.; Motrunich, Olexei I.; Fisher, Matthew P. A.

2009-05-01

Recent experiments on triangular lattice organic Mott insulators have found evidence for a two-dimensional (2D) spin liquid in close proximity to the metal-insulator transition. A Gutzwiller wave function study of the triangular lattice Heisenberg model with a four-spin ring exchange term appropriate in this regime has found that the projected spinon Fermi sea state has a low variational energy. This wave function, together with a slave particle-gauge theory analysis, suggests that this putative spin liquid possesses spin correlations that are singular along surfaces in momentum space, i.e., “Bose surfaces.” Signatures of this state, which we will refer to as a “spin Bose metal” (SBM), are expected to manifest in quasi-one-dimensional (quasi-1D) ladder systems: the discrete transverse momenta cut through the 2D Bose surface leading to a distinct pattern of 1D gapless modes. Here, we search for a quasi-1D descendant of the triangular lattice SBM state by exploring the Heisenberg plus ring model on a two-leg triangular strip (zigzag chain). Using density matrix renormalization group (DMRG) supplemented by variational wave functions and a bosonization analysis, we map out the full phase diagram. In the absence of ring exchange the model is equivalent to the J1-J2 Heisenberg chain, and we find the expected Bethe-chain and dimerized phases. Remarkably, moderate ring exchange reveals a new gapless phase over a large swath of the phase diagram. Spin and dimer correlations possess singular wave vectors at particular “Bose points” (remnants of the 2D Bose surface) and allow us to identify this phase as the hoped for quasi-1D descendant of the triangular lattice SBM state. We use bosonization to derive a low-energy effective theory for the zigzag spin Bose metal and find three gapless modes and one Luttinger parameter controlling all power law correlations. Potential instabilities out of the zigzag SBM give rise to other interesting phases such as a period-3 valence bond solid or a period-4 chirality order, which we discover in the DMRG. Another interesting instability is into a spin Bose-metal phase with partial ferromagnetism (spin polarization of one spinon band), which we also find numerically using the DMRG.

Cr3+-doped fluorides and oxides: role of internal fields and limitations of the Tanabe-Sugano approach.

PubMed

Trueba, A; García-Lastra, J M; Garcia-Fernandez, P; Aramburu, J A; Barriuso, M T; Moreno, M

2011-11-24

This work is aimed at clarifying the changes on optical spectra of Cr(3+) impurities due to either a host lattice variation or a hydrostatic pressure, which can hardly be understood by means of the usual Tanabe-Sugano (TS) approach assuming that the Racah parameter, B, grows when covalency decreases. For achieving this goal, the optical properties of Cr(3+)-doped LiBaF(3) and KMgF(3) model systems have been explored by means of high level ab initio calculations on CrF(6)(3-) units subject to the electric field, E(R)(r), created by the rest of the lattice ions. These calculations, which reproduce available experimental data, indicate that the energy, E((2)E), of the (2)E(t(2g)(3)) → (4)A(2)(t(2g)(3)) emission transition is nearly independent of the host lattice. By contrast, the energy difference corresponding to (4)A(2)(t(2g)(3)) → (4)T(1)(t(2g)(2)e(g)(1)) and (4)A(2)(t(2g)(3)) → (4)T(2)(t(2g)(2)e(g)(1)) excitations, Δ((4)T(1); (4)T(2)), is shown to increase on passing from the normal to the inverted perovskite host lattice despite the increase in covalency, a fact which cannot be accounted for through the usual TS model. Similarly, when the Cr(3+)-F(-) distance, R, is reduced both Δ((4)T(1); (4)T(2)) and the covalency are found to increase. By analyzing the limitations of the usual model, we found surprising results that are shown to arise from the deformation of both 3d(Cr) and ligand orbitals in the antibonding e(g) orbital, which has a σ character and is more extended than the π t(2g) orbital. By contrast, because of the higher stiffness of the t(2g) orbital, the dependence of E((2)E) with R basically follows the corresponding variation of covalency in that level. Bearing in mind the similarities of the optical properties displayed by Cr(3+) impurities in oxides and fluorides, the present results can be useful for understanding experimental data on Cr(3+)-based gemstones where the local symmetry is lower than cubic.

Structure, properties, and possible mechanisms of formation of diamond-like phases

NASA Astrophysics Data System (ADS)

Belenkov, E. A.; Greshnyakov, V. A.

2016-10-01

An analysis was performed for relations between the structural parameters and the properties of 36 carbon diamond-like phases consisting of atoms occupying crystallographically equivalent positions. It was found that the crystal lattices of these phases were in stressed states with respect to the cubic diamond lattice. The density of diamond-like phases, their sublimation energies, bulk moduli, hardnesses, and band gaps depend on the deformation parameters Def and Str. The most stable phases must be phases with minimal parameters Def and Str and also with ring parameter Rng that is most close to the corresponding parameter of cubic diamond. The structures and energy characteristics of fullerites, nanotube bundles, and graphene layers of which diamond-like phases can be obtained as a result of polymerization at high pressures have been calculated.

Superlattice-induced minigaps in graphene band structure due to underlying one-dimensional nanostructuration

NASA Astrophysics Data System (ADS)

Celis, A.; Nair, M. N.; Sicot, M.; Nicolas, F.; Kubsky, S.; Malterre, D.; Taleb-Ibrahimi, A.; Tejeda, A.

2018-05-01

We have studied the influence of one-dimensional periodic nanostructured substrates on graphene band structure. One-monolayer-thick graphene is extremely sensitive to periodic terrace arrays, as demonstrated on two different nanostructured substrates, namely Ir(332) and multivicinal curved Pt(111). Photoemission shows the presence of minigaps related to the spatial periodicity. The potential barrier strength of the one-dimensional periodic nanostructuration can be tailored with the step-edge type and the nature of the substrate. The minigap opening further demonstrates the presence of backward scattered electronic waves on the surface and the absence of Klein tunneling on the substrate, probably due to the fast variation of the potential, of a spatial extent of the order of the lattice parameter of graphene.

Origami structures for tunable thermal expansion

NASA Astrophysics Data System (ADS)

Boatti, Elisa; Bertoldi, Katia

Materials with engineered thermal expansion, capable of achieving targeted and extreme area/volume changes in response to variations in temperature, are important for a number of aerospace, optical, energy, and microelectronic applications. While most of the proposed structures with tunable coefficient of thermal expansion consist of bi-material 2D or 3D lattices, here we propose a periodic metastructure based on a bilayer Miura-Ori origami fold. We combine experiments and simulations to demonstrate that by tuning the geometrical and mechanical parameters an extremely broad range of thermal expansion coefficients can be obtained, spanning both negative and positive values. Additionally, the thermal properties along different directions can be adjusted independently. Differently from all previously reported systems, the proposed structure is non-porous.

Random-field Ising model on isometric lattices: Ground states and non-Porod scattering

NASA Astrophysics Data System (ADS)

Bupathy, Arunkumar; Banerjee, Varsha; Puri, Sanjay

2016-01-01

We use a computationally efficient graph cut method to obtain ground state morphologies of the random-field Ising model (RFIM) on (i) simple cubic (SC), (ii) body-centered cubic (BCC), and (iii) face-centered cubic (FCC) lattices. We determine the critical disorder strength Δc at zero temperature with high accuracy. For the SC lattice, our estimate (Δc=2.278 ±0.002 ) is consistent with earlier reports. For the BCC and FCC lattices, Δc=3.316 ±0.002 and 5.160 ±0.002 , respectively, which are the most accurate estimates in the literature to date. The small-r behavior of the correlation function exhibits a cusp regime characterized by a cusp exponent α signifying fractal interfaces. In the paramagnetic phase, α =0.5 ±0.01 for all three lattices. In the ferromagnetic phase, the cusp exponent shows small variations due to the lattice structure. Consequently, the interfacial energy Ei(L ) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.

Characterizing the antiferromagnetic ordering of fermions in a compensated optical lattice

NASA Astrophysics Data System (ADS)

Duarte, P. M.; Hart, R. A.; Yang, T. L.; Liu, X.; Hulet, R. G.; Paiva, T. C. L.; Huse, D.; Scalettar, R.; Trivedi, N.

2014-05-01

We realize the Fermi-Hubbard model with fermionic 6Li atoms in a three-dimensional, red-detuned optical lattice. The lattice is compensated by the addition of three blue-detuned gaussian beams which overlap each of the lattice laser beams, but are not retro-reflected. Using the compensated lattice potential, we have reached temperatures low enough to produce antiferromagnetic (AF) spin correlations, which we detect via Bragg scattering of light. The variation of the measured AF correlations as a function of the Hubbard interaction strength, U / t , provides a way to determine the temperature of the atoms in the lattice by comparison with quantum Monte Carlo calculations. This method suggests our temperature is in the range of 2-3 times the Néel ordering temperature. In this poster we present our Bragg scattering results along with our studies of the effect of the compensating potential in helping us cool the atoms in the lattice and also enlarge the size of the AF phase. Work supported by DARPA, ONR, NSF and The Welch Foundation.

Data files for ab initio calculations of the lattice parameter and elastic stiffness coefficients of bcc Fe with solutes

DOE PAGES

Fellinger, Michael R.; Hector, Jr., Louis G.; Trinkle, Dallas R.

2016-11-29

Here, we present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of BCC Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT). All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP). The data is stored in the NIST dSpace repository.

Hierarchical Freezing in a Lattice Model

NASA Astrophysics Data System (ADS)

Byington, Travis W.; Socolar, Joshua E. S.

2012-01-01

A certain two-dimensional lattice model with nearest and next-nearest neighbor interactions is known to have a limit-periodic ground state. We show that during a slow quench from the high temperature, disordered phase, the ground state emerges through an infinite sequence of phase transitions. We define appropriate order parameters and show that the transitions are related by renormalizations of the temperature scale. As the temperature is decreased, sublattices with increasingly large lattice constants become ordered. A rapid quench results in a glasslike state due to kinetic barriers created by simultaneous freezing on sublattices with different lattice constants.

Yb-doped mixed-sesquioxide films grown by pulsed laser deposition

NASA Astrophysics Data System (ADS)

Prentice, Jake J.; Grant-Jacob, James A.; Shepherd, David P.; Eason, Robert W.; Mackenzie, Jacob I.

2018-06-01

Growth and characterization of compositionally tuned, ytterbium-doped mixed lutetium-scandium oxide, and pure lutetia and scandia crystalline films are presented. Pulsed laser deposition was employed to grow these sesquioxide films, of thicknesses up to 20 μm, on (0 0 0 1)-sapphire substrates. By varying the atomic ratio of lutetium to scandium in the target, the lattice parameter of the resulting films could be tuned to match that of the single-crystal c-cut sapphire substrate and thereby achieve a lattice mismatch of <0.1%. Optimization of growth parameters led to a reduction of undesirable particulates and scattering points within the film. X-ray diffraction measurements show (2 2 2)-orientated epitaxial growth with crystallinity comparable to bulk crystals. Through pole figure and electron-backscatter imaging measurements, it was found that two inverted cubic lattice orientations grow with micron-scaled domains. Growth of these lattice-matched mixed sesquioxides paves the way for fabrication of high-quality waveguides suitable for generation of ultrashort laser pulses.

A methodology to determine the elastic moduli of crystals by matching experimental and simulated lattice strain pole figures using discrete harmonics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wielewski, Euan; Boyce, Donald E.; Park, Jun-Sang

Determining reliable single crystal material parameters for complex polycrystalline materials is a significant challenge for the materials community. In this work, a novel methodology for determining those parameters is outlined and successfully applied to the titanium alloy, Ti-6Al-4V. Utilizing the results from a lattice strain pole figure experiment conducted at the Cornell High Energy Synchrotron Source, an iterative approach is used to optimize the single crystal elastic moduli by comparing experimental and simulated lattice strain pole figures at discrete load steps during a uniaxial tensile test. Due to the large number of unique measurements taken during the experiments, comparisons weremore » made by using the discrete spherical harmonic modes of both the experimental and simulated lattice strain pole figures, allowing the complete pole figures to be used to determine the single crystal elastic moduli. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.« less

Conformational rigidity in a lattice model of proteins.

PubMed

Collet, Olivier

2003-06-01

It is shown in this paper that some simulations of protein folding in lattice models, which use an incorrect implementation of the Monte Carlo algorithm, do not converge towards thermal equilibrium. I developed a rigorous treatment for protein folding simulation on a lattice model relying on the introduction of a parameter standing for the rigidity of the conformations. Its properties are discussed and its role during the folding process is elucidated. The calculation of thermal properties of small chains living on a two-dimensional lattice is performed and a Bortz-Kalos-Lebowitz scheme is implemented in the presented method in order to study kinetics of chains at very low temperature. The coefficients of the Arrhenius law obtained with this algorithm are found to be in excellent agreement with the value of the main potential barrier of the system. Finally, a scenario of the mechanisms, including the rigidity parameters, that guide a protein towards its native structure, at medium temperature, is given.

Fabrication of Co0.5Ni0.5CrxFe2-xO4 materials via sol-gel method and their characterizations

NASA Astrophysics Data System (ADS)

Kadam, R. H.; Birajdar, A. P.; Alone, Suresh T.; Shirsath, Sagar E.

2013-02-01

Co0.5Ni0.5CrxFe2-xO4 nanoparticles have been designed by the sol-gel auto combustion method, using nitrates of the respective metal ions, and citric acid as the starting materials. The process takes only a few minutes to obtain as-received Cr-substituted Co-Ni ferrite powders. X-ray diffraction (XRD), vibrational sample magnetometer (VSM), transmission electron microscopy (TEM) are utilized in order to study the effect of variation in the Cr3+ substitution and its impact on particle size, lattice constant, specific surface area, cation distribution and magnetic properties. Lattice parameter, particle size found to decrease with increasing Cr3+ content, whereas specific surface area showed increasing trend with the Cr3+ substitution. Cation distribution indicates that the Cr, Co and Ni ions show preference toward octahedral [B] site, whereas Fe occupies both tetrahedral (A) and octahedral [B] sites. Saturation magnetization (MS) decreased from 65.1 to 40.6 emu/g with the increase in Cr3+ substitution. However, Coercivity increased from 198 to 365 Oe with the Cr3+ substitution.

Nanoscale measurements of phosphorous-induced lattice expansion in nanosecond laser annealed germanium

NASA Astrophysics Data System (ADS)

Boninelli, S.; Milazzo, R.; Carles, R.; Houdellier, F.; Duffy, R.; Huet, K.; La Magna, A.; Napolitani, E.; Cristiano, F.

2018-05-01

Laser Thermal Annealing (LTA) at various energy densities was used to recrystallize and activate amorphized germanium doped with phosphorous by ion implantation. The structural modifications induced during the recrystallization and the related dopant diffusion were first investigated. After LTA at low energy densities, the P electrical activation was poor while the dopant distribution was mainly localized in the polycrystalline Ge resulting from the anneal. Conversely, full dopant activation (up to 1 × 1020 cm-3) in a perfectly recrystallized material was observed after annealing at higher energy densities. Measurements of lattice parameters performed on the fully activated structures show that P doping results in a lattice expansion, with a perpendicular lattice strain per atom βPs = +0.7 ± 0.1 Å3. This clearly indicates that, despite the small atomic radius of P compared to Ge, the "electronic contribution" to the lattice parameter modification (due to the increased hydrostatic deformation potential in the conduction band of P doped Ge) is larger than the "size mismatch contribution" associated with the atomic radii. Such behavior, predicted by theory, is observed experimentally for the first time, thanks to the high sensitivity of the measurement techniques used in this work.

Exact results for the star lattice chiral spin liquid

NASA Astrophysics Data System (ADS)

Kells, G.; Mehta, D.; Slingerland, J. K.; Vala, J.

2010-03-01

We examine the star lattice Kitaev model whose ground state is a chiral spin liquid. We fermionize the model such that the fermionic vacua are toric-code states on an effective Kagome lattice. This implies that the Abelian phase of the system is inherited from the fermionic vacua and that time-reversal symmetry is spontaneously broken at the level of the vacuum. In terms of these fermions we derive the Bloch-matrix Hamiltonians for the vortex-free sector and its time-reversed counterpart and illuminate the relationships between the sectors. The phase diagram for the model is shown to be a sphere in the space of coupling parameters around the triangles of the lattices. The Abelian phase lies inside the sphere and the critical boundary between topologically distinct Abelian and non-Abelian phases lies on the surface. Outside the sphere the system is generically gapped except in the planes where the coupling parameters between the vertices on triangles are zero. These cases correspond to bipartite lattice structures and the dispersion relations are similar to that of the original Kitaev honeycomb model. In a further analysis we demonstrate the threefold non-Abelian ground-state degeneracy on a torus by explicit calculation.

Application of the anisotropic phase-field crystal model to investigate the lattice systems of different anisotropic parameters and orientations

NASA Astrophysics Data System (ADS)

Kundin, Julia; Ajmal Choudhary, Muhammad

2017-07-01

In this article, we present the recent advances in the development of the anisotropic phase-field crystal (APFC) model. These advances are important in basic researches for multiferroic and thermoelectric materials with anisotropic crystal lattices and in thin-film applications. We start by providing a general description of the model derived in our previous studies based on the crystal symmetry and the microscopic dynamical density functional theory for anisotropic interactions and show that there exist only two possible degrees of freedom for the anisotropic lattices which are described by two independent parameters. New findings concerning the applications of the APFC model for the estimation of the elastic modules of anisotropic systems including sheared and stretched lattices as well as for the investigation of the heterogeneous thin film growth are described. The simulation results demonstrate the strong dependency of the misfit dislocation formation during the film growth on the anisotropy and reveal the asymmetric behavior in the cases of positive and negative misfits. We also present the development of the amplitude representation for the full APFC model of two orientation variants and show the relationship between the wave vectors and the base angles of the anisotropic lattices.

Lattice parameters and electronic structure of BeMgZnO quaternary solid solutions: Experiment and theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Toporkov, M.; Avrutin, V.; Morkoç, H.

2016-03-07

Be{sub x}Mg{sub y}Zn{sub 1−x−y}O semiconductor solid solutions are attractive for UV optoelectronics and electronic devices owing to their wide bandgap and capability of lattice-matching to ZnO. In this work, a combined experimental and theoretical study of lattice parameters, bandgaps, and underlying electronic properties, such as changes in band edge wavefunctions in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O thin films, is carried out. Theoretical ab initio calculations predicting structural and electronic properties for the whole compositional range of materials are compared with experimental measurements from samples grown by plasma assisted molecular beam epitaxy on (0001) sapphire substrates. The measured a and c latticemore » parameters for the quaternary alloys Be{sub x}Mg{sub y}Zn{sub 1−x} with x = 0−0.19 and y = 0–0.52 are within 1%–2% of those calculated using generalized gradient approximation to the density functional theory. Additionally, composition independent ternary BeZnO and MgZnO bowing parameters were determined for a and c lattice parameters and the bandgap. The electronic properties were calculated using exchange tuned Heyd-Scuseria-Ernzerhof hybrid functional. The measured optical bandgaps of the quaternary alloys are in good agreement with those predicted by the theory. Strong localization of band edge wavefunctions near oxygen atoms for BeMgZnO alloy in comparison to the bulk ZnO is consistent with large Be-related bandgap bowing of BeZnO and BeMgZnO (6.94 eV). The results in aggregate show that precise control over lattice parameters by tuning the quaternary composition would allow strain control in Be{sub x}Mg{sub y}Zn{sub 1−x−y}O/ZnO heterostructures with possibility to achieve both compressive and tensile strain, where the latter supports formation of two-dimensional electron gas at the interface.« less

A Lattice-Misfit-Dependent Damage Model for Non-linear Damage Accumulations Under Monotonous Creep in Single Crystal Superalloys

NASA Astrophysics Data System (ADS)

le Graverend, J.-B.

2018-05-01

A lattice-misfit-dependent damage density function is developed to predict the non-linear accumulation of damage when a thermal jump from 1050 °C to 1200 °C is introduced somewhere in the creep life. Furthermore, a phenomenological model aimed at describing the evolution of the constrained lattice misfit during monotonous creep load is also formulated. The response of the lattice-misfit-dependent plasticity-coupled damage model is compared with the experimental results obtained at 140 and 160 MPa on the first generation Ni-based single crystal superalloy MC2. The comparison reveals that the damage model is well suited at 160 MPa and less at 140 MPa because the transfer of stress to the γ' phase occurs for stresses above 150 MPa which leads to larger variations and, therefore, larger effects of the constrained lattice misfit on the lifetime during thermo-mechanical loading.

Interaction-induced effects on Bose-Hubbard parameters

NASA Astrophysics Data System (ADS)

Kremer, Mark; Sachdeva, Rashi; Benseny, Albert; Busch, Thomas

2017-12-01

We study the effects of repulsive on-site interactions on the broadening of the localized Wannier functions used for calculating the parameters to describe ultracold atoms in optical lattices. For this, we replace the common single-particle Wannier functions, which do not contain any information about the interactions, by two-particle Wannier functions obtained from an exact solution which takes the interactions into account. We then use these interaction-dependent basis functions to calculate the Bose-Hubbard model parameters, showing that they are substantially different both at low and high lattice depths from the ones calculated using single-particle Wannier functions. Our results suggest that density effects are not negligible for many parameter ranges and need to be taken into account in metrology experiments.

Effects of substitutional Li on the ferromagnetic response of Li co-doped ZnO:Co nanoparticles.

PubMed

Awan, Saif Ullah; Hasanain, S K; Bertino, Massimo F; Jaffari, G Hassnain

2013-04-17

Li co-doped ZnO:Co (Zn0.96-yCo0.04LiyO , y ≤ 0.1) nanoparticles were synthesized by the sol-gel technique and the correlation between the structural, electronic and magnetic properties was investigated. All the samples show a single phase hexagonal (wurtzite) ZnO structure and no secondary phases were detected. Variational trends in lattice parameters suggest the incorporation of Li in the ZnO:Co system in both substitutional and interstitial sites. Detailed electronic studies have been performed by high-resolution x-ray photoelectron spectroscopy (XPS) to determine the states of Zn, O, Co and Li. It was determined that Co substitutes at Zn sites (CoZn) while the O vacancy and Zn defects did not show much variation with increasing Li concentration. Deconvolution of the Li XPS peak showed a clear non-monotonic trend in the variation of the substitutional Li (LiZn) and interstitial Li (Lii) defects with increasing Li concentration in the particles. The magnetization study of the samples showed that the variation of the moment closely followed the trend of variation of the LiZn defects. The data are interpreted in terms of substitutional Li acting as a hole dopant and optimizing the conditions for ferromagnetism in Co-doped ZnO. Interstitial Li is not seen to be playing this role.

Spatiotemporal chaos in mixed linear-nonlinear two-dimensional coupled logistic map lattice

NASA Astrophysics Data System (ADS)

Zhang, Ying-Qian; He, Yi; Wang, Xing-Yuan

2018-01-01

We investigate a new spatiotemporal dynamics with mixing degrees of nonlinear chaotic maps for spatial coupling connections based on 2DCML. Here, the coupling methods are including with linear neighborhood coupling and the nonlinear chaotic map coupling of lattices, and the former 2DCML system is only a special case in the proposed system. In this paper the criteria such Kolmogorov-Sinai entropy density and universality, bifurcation diagrams, space-amplitude and snapshot pattern diagrams are provided in order to investigate the chaotic behaviors of the proposed system. Furthermore, we also investigate the parameter ranges of the proposed system which holds those features in comparisons with those of the 2DCML system and the MLNCML system. Theoretical analysis and computer simulation indicate that the proposed system contains features such as the higher percentage of lattices in chaotic behaviors for most of parameters, less periodic windows in bifurcation diagrams and the larger range of parameters for chaotic behaviors, which is more suitable for cryptography.

Anomalous anisotropic compression behavior of superconducting CrAs under high pressure

PubMed Central

Yu, Zhenhai; Wu, Wei; Hu, Qingyang; Zhao, Jinggeng; Li, Chunyu; Yang, Ke; Cheng, Jinguang; Luo, Jianlin; Wang, Lin; Mao, Ho-kwang

2015-01-01

CrAs was observed to possess the bulk superconductivity under high-pressure conditions. To understand the superconducting mechanism and explore the correlation between the structure and superconductivity, the high-pressure structural evolution of CrAs was investigated using the angle-dispersive X-ray diffraction (XRD) method. The structure of CrAs remains stable up to 1.8 GPa, whereas the lattice parameters exhibit anomalous compression behaviors. With increasing pressure, the lattice parameters a and c both demonstrate a nonmonotonic change, and the lattice parameter b undergoes a rapid contraction at ∼0.18−0.35 GPa, which suggests that a pressure-induced isostructural phase transition occurs in CrAs. Above the phase transition pressure, the axial compressibilities of CrAs present remarkable anisotropy. A schematic band model was used to address the anomalous compression behavior of CrAs. The present results shed light on the structural and related electronic responses to high pressure, which play a key role toward understanding the superconductivity of CrAs. PMID:26627230

Unit cell parameters of wurtzite InP nanowires determined by x-ray diffraction.

PubMed

Kriegner, D; Wintersberger, E; Kawaguchi, K; Wallentin, J; Borgström, M T; Stangl, J

2011-10-21

High resolution x-ray diffraction is used to study the structural properties of the wurtzite polytype of InP nanowires. Wurtzite InP nanowires are grown by metal-organic vapor phase epitaxy using S-doping. From the evaluation of the Bragg peak position we determine the lattice parameters of the wurtzite InP nanowires. The unit cell dimensions are found to differ from the ones expected from geometric conversion of the cubic bulk InP lattice constant. The atomic distances along the c direction are increased whereas the atomic spacing in the a direction is reduced in comparison to the corresponding distances in the zinc-blende phase. Using core/shell nanowires with a thin core and thick nominally intrinsic shells we are able to determine the lattice parameters of wurtzite InP with a negligible influence of the S-doping due to the much larger volume in the shell. The determined material properties will enable the ab initio calculation of electronic and optical properties of wurtzite InP nanowires.

Mean field study of a propagation-turnover lattice model for the dynamics of histone marking

NASA Astrophysics Data System (ADS)

Yao, Fan; Li, FangTing; Li, TieJun

2017-02-01

We present a mean field study of a propagation-turnover lattice model, which was proposed by Hodges and Crabtree [Proc. Nat. Acad. Sci. 109, 13296 (2012)] for understanding how posttranslational histone marks modulate gene expression in mammalian cells. The kinetics of the lattice model consists of nucleation, propagation and turnover mechanisms, and exhibits second-order phase transition for the histone marking domain. We showed rigorously that the dynamics essentially depends on a non-dimensional parameter κ = k +/ k -, the ratio between the propagation and turnover rates, which has been observed in the simulations. We then studied the lowest order mean field approximation, and observed the phase transition with an analytically obtained critical parameter. The boundary layer analysis was utilized to investigate the structure of the decay profile of the mark density. We also studied the higher order mean field approximation to achieve sharper estimate of the critical transition parameter and more detailed features. The comparison between the simulation and theoretical results shows the validity of our theory.

Fermionic Symmetry-Protected Topological Phase in a Two-Dimensional Hubbard Model

DOE PAGES

Chen, Cheng-Chien; Muechler, Lukas; Car, Roberto; ...

2016-08-25

We study the two-dimensional (2D) Hubbard model using exact diagonalization for spin-1/2 fermions on the triangular and honeycomb lattices decorated with a single hexagon per site. In certain parameter ranges, the Hubbard model maps to a quantum compass model on those lattices. On the triangular lattice, the compass model exhibits collinear stripe antiferromagnetism, implying d-density wave charge order in the original Hubbard model. On the honeycomb lattice, the compass model has a unique, quantum disordered ground state that transforms nontrivially under lattice reflection. The ground state of the Hubbard model on the decorated honeycomb lattice is thus a 2D fermionicmore » symmetry-protected topological phase. This state—protected by time-reversal and reflection symmetries—cannot be connected adiabatically to a free-fermion topological phase.« less

Hamiltonian Effective Field Theory Study of the N^{*}(1535) Resonance in Lattice QCD.

PubMed

Liu, Zhan-Wei; Kamleh, Waseem; Leinweber, Derek B; Stokes, Finn M; Thomas, Anthony W; Wu, Jia-Jun

2016-02-26

Drawing on experimental data for baryon resonances, Hamiltonian effective field theory (HEFT) is used to predict the positions of the finite-volume energy levels to be observed in lattice QCD simulations of the lowest-lying J^{P}=1/2^{-} nucleon excitation. In the initial analysis, the phenomenological parameters of the Hamiltonian model are constrained by experiment and the finite-volume eigenstate energies are a prediction of the model. The agreement between HEFT predictions and lattice QCD results obtained on volumes with spatial lengths of 2 and 3 fm is excellent. These lattice results also admit a more conventional analysis where the low-energy coefficients are constrained by lattice QCD results, enabling a determination of resonance properties from lattice QCD itself. Finally, the role and importance of various components of the Hamiltonian model are examined.

Mode instability in one-dimensional anharmonic lattices: Variational equation approach

NASA Astrophysics Data System (ADS)

Yoshimura, K.

1999-03-01

The stability of normal mode oscillations has been studied in detail under the single-mode excitation condition for the Fermi-Pasta-Ulam-β lattice. Numerical experiments indicate that the mode stability depends strongly on k/N, where k is the wave number of the initially excited mode and N is the number of degrees of freedom in the system. It has been found that this feature does not change when N increases. We propose an average variational equation - approximate version of the variational equation - as a theoretical tool to facilitate a linear stability analysis. It is shown that this strong k/N dependence of the mode stability can be explained from the view point of the linear stability of the relevant orbits. We introduce a low-dimensional approximation of the average variational equation, which approximately describes the time evolution of variations in four normal mode amplitudes. The linear stability analysis based on this four-mode approximation demonstrates that the parametric instability mechanism plays a crucial role in the strong k/N dependence of the mode stability.

Determination of the Unstable States of the Solid State Plasma in Semiconductor Devices

DTIC Science & Technology

1988-05-01

of the carrier moving through the lattice potentials, which alter the carrier’s response to an external electromag- netic field. so If the average...see quantum mechanical affects from the lattice potentials and a spread in carrier momentums due to the Heisenburg Uncertainty Principle. We can...us to account for the quantum mechanical source of the plasma. That source is the lattice . At values of the quantum compression parameter near unity

On certain families of rational functions arising in dynamics

NASA Technical Reports Server (NTRS)

Byrnes, C. I.

1979-01-01

It is noted that linear systems, depending on parameters, can occur in diverse situations including families of rational solutions to the Korteweg-de Vries equation or to the finite Toda lattice. The inverse scattering method used by Moser (1975) to obtain canonical coordinates for the finite homogeneous Toda lattice can be used for the synthesis of RC networks. It is concluded that the multivariable RC setting is ideal for the analysis of the periodic Toda lattice.

Non-Abelian vortex lattices

NASA Astrophysics Data System (ADS)

Tallarita, Gianni; Peterson, Adam

2018-04-01

We perform a numerical study of the phase diagram of the model proposed in [M. Shifman, Phys. Rev. D 87, 025025 (2013)., 10.1103/PhysRevD.87.025025], which is a simple model containing non-Abelian vortices. As per the case of Abrikosov vortices, we map out a region of parameter space in which the system prefers the formation of vortices in ordered lattice structures. These are generalizations of Abrikosov vortex lattices with extra orientational moduli in the vortex cores. At sufficiently large lattice spacing the low energy theory is described by a sum of C P (1 ) theories, each located on a vortex site. As the lattice spacing becomes smaller, when the self-interaction of the orientational field becomes relevant, only an overall rotation in internal space survives.

Phase separation and large deviations of lattice active matter

NASA Astrophysics Data System (ADS)

Whitelam, Stephen; Klymko, Katherine; Mandal, Dibyendu

2018-04-01

Off-lattice active Brownian particles form clusters and undergo phase separation even in the absence of attractions or velocity-alignment mechanisms. Arguments that explain this phenomenon appeal only to the ability of particles to move persistently in a direction that fluctuates, but existing lattice models of hard particles that account for this behavior do not exhibit phase separation. Here we present a lattice model of active matter that exhibits motility-induced phase separation in the absence of velocity alignment. Using direct and rare-event sampling of dynamical trajectories, we show that clustering and phase separation are accompanied by pronounced fluctuations of static and dynamic order parameters. This model provides a complement to off-lattice models for the study of motility-induced phase separation.

Biased and greedy random walks on two-dimensional lattices with quenched randomness: The greedy ant within a disordered environment

NASA Astrophysics Data System (ADS)

Mitran, T. L.; Melchert, O.; Hartmann, A. K.

2013-12-01

The main characteristics of biased greedy random walks (BGRWs) on two-dimensional lattices with real-valued quenched disorder on the lattice edges are studied. Here the disorder allows for negative edge weights. In previous studies, considering the negative-weight percolation (NWP) problem, this was shown to change the universality class of the existing, static percolation transition. In the presented study, four different types of BGRWs and an algorithm based on the ant colony optimization heuristic were considered. Regarding the BGRWs, the precise configurations of the lattice walks constructed during the numerical simulations were influenced by two parameters: a disorder parameter ρ that controls the amount of negative edge weights on the lattice and a bias strength B that governs the drift of the walkers along a certain lattice direction. The random walks are “greedy” in the sense that the local optimal choice of the walker is to preferentially traverse edges with a negative weight (associated with a net gain of “energy” for the walker). Here, the pivotal observable is the probability that, after termination, a lattice walk exhibits a total negative weight, which is here considered as percolating. The behavior of this observable as function of ρ for different bias strengths B is put under scrutiny. Upon tuning ρ, the probability to find such a feasible lattice walk increases from zero to 1. This is the key feature of the percolation transition in the NWP model. Here, we address the question how well the transition point ρc, resulting from numerically exact and “static” simulations in terms of the NWP model, can be resolved using simple dynamic algorithms that have only local information available, one of the basic questions in the physics of glassy systems.

Validity of Vegard’s rule for Al1-xInxN (0.08  <  x  <  0.28) thin films grown on GaN templates

NASA Astrophysics Data System (ADS)

Magalhães, S.; Franco, N.; Watson, I. M.; Martin, R. W.; O'Donnell, K. P.; Schenk, H. P. D.; Tang, F.; Sadler, T. C.; Kappers, M. J.; Oliver, R. A.; Monteiro, T.; Martin, T. L.; Bagot, P. A. J.; Moody, M. P.; Alves, E.; Lorenz, K.

2017-05-01

In this work, comparative x-ray diffraction (XRD) and Rutherford backscattering spectrometry (RBS) measurements allow a comprehensive characterization of Al1-xInxN thin films grown on GaN. Within the limits of experimental accuracy, and in the compositional range 0.08  <  x  <  0.28, the lattice parameters of the alloys generally obey Vegard’s rule, varying linearly with the InN fraction. Results are also consistent with the small deviation from linear behaviour suggested by Darakchieva et al (2008 Appl. Phys. Lett. 93 261908). However, unintentional incorporation of Ga, revealed by atom probe tomography (APT) at levels below the detection limit for RBS, may also affect the lattice parameters. Furthermore, in certain samples the compositions determined by XRD and RBS differ significantly. This fact, which was interpreted in earlier publications as an indication of a deviation from Vegard’s rule, may rather be ascribed to the influence of defects or impurities on the lattice parameters of the alloy. The wide-ranging set of Al1-xInxN films studied allowed furthermore a detailed investigation of the composition leading to lattice-matching of Al1-xInxN/GaN bilayers.

High-Temperature and High-Pressure Study of Electronic and Thermal Properties of PbTaO3 and SnAlO3 Metal Perovskites by Density Functional Theory Calculations

NASA Astrophysics Data System (ADS)

Khandy, Shakeel Ahmad; Islam, Ishtihadah; Ganai, Zahid Saleem; Gupta, Dinesh C.; Parrey, Khursheed Ahmad

2018-01-01

First principles calculations on the thermodynamic properties of PbTaO3 and SnAlO3 in a temperature range from 0 K to 800 K and pressure range from 0 GPa to 30 GPa have been carried out within the framework of density functional theory (DFT). The band structures of these oxides at different pressures display an increase in metallic character with a concomitant decrease in lattice constants, while the bulk modulus increases with increasing pressure. The thermal concert of these materials has been analyzed in terms of the temperature and pressure variation in Debye temperature, thermal expansion, entropy, and the Grüneisen parameter. Debye temperatures have been calculated from the elastic parameters as well as the quasi-harmonic Debye model, which are 339.07 GPa for PbTaO3 and 714.36 GPa for SnAlO3.

Thermal, Dielectric Studies on Pure and Amino Acid L-Glutamic Acid, L-Histidine L-Valine Doped Potassium Dihydrogen Phosphate Single Crystals

NASA Astrophysics Data System (ADS)

Kumaresan, P.; Babu, S. Moorthy; Anbarasan, P. M.

Amino acids (L-Glutamic acid, L-Histidine, L-Valine) doped potassium dihydrogen phosphate crystals were grown by the solution growth technique. Slow cooling as well as slow evaporation methods were employed to grow these crystals. The concentration of dopants in the mother solution was varied from 0.1 mole % to 10 mole %. The solubility data for all dopant concentrations were determined. The variation in pH and the corresponding habit modification of the grown crystals were characterized with UV - VIS, FT-IR and SHG trace elements, and dielectric studies reveal slight distortion of lattice parameter for the heavily doped KDP crystals. TGA-DTA studies reveal good thermal stability. The dopants increase the hardness value of the material, which also depends on the concentration of the dopants. Amino acids doping improved the NLO properties. The detailed results on the spectral parameters, habit modifications and constant values will be presented.

Gradient changes in structural condition of the B2 phase of NiTi surface layers after electron-beam treatments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Meisner, Ludmila L., E-mail: llm@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru; Gudimova, Ekaterina Yu., E-mail: llm@ispms.tsc.ru, E-mail: egu@ispms.tsc.ru; Ostapenko, Marina G., E-mail: artifact@ispms.tsc.ru

2014-11-14

Structural conditions of the B2 phase of the Ti{sub 49.5}Ni{sub 50.5} alloy surface layers before and after electron-beam treatments (pulse duration τ = 150 μs, number of pulses n = 5, beam energy density E ≤ 20 J/cm{sup 2}) were studied by X-ray diffraction analysis. Analysis of the X-ray patterns demonstrates that surface layers modified by electron beam treatment contain phase with B2{sup surf} structure. It is revealed that the lattice parameter of the B2{sup surf} phase in the surface (modified) layer is also higher than the lattice parameter of the B2 phase in the underlying layer (a{sub B2} = 3.0159±0.0005). Themore » values of lattice parameter of phase B2{sup surf} amounted a{sub B2}{sup surf} = 3.0316±0.0005 Å and a{sub B2}{sup surf} = 3.0252±0.0005 Å, for the specimens after electron-beam treatment at E{sub 1} = 15 J/cm{sup 2} and E{sub 2} = 20 J/cm{sup 2}, respectively. Inflated lattice parameters a{sub B2}{sup surf} are associated with changes in the chemical composition and the presence of residual stresses in the surface region of the samples after electron-beam treatments.« less

Structural, optical and dielectric studies of Er substituted zinc ferrite nanospheres

NASA Astrophysics Data System (ADS)

Shoba, M.; Kaleemulla, S.

2017-12-01

The cationic distributions among tetrahedral and octahedral sites in spinel ferrites have a profound influence on their properties. Many studies were reported with various transition metal (TM) and rare earth (RE) cations distribution. We report the synthesis, structural, morphology, lattice vibrational, optical and dielectric properties of heavy RE cation (Er) substituted ZnFe2O4 as a function of different experimental parameters. The coprecipitated and calcined ZnFe2-xErxO4 (x = 0, 0.2, 0.4, 0.6 & 0.8) compounds crystallizes in cubic spinel structure and show narrow particle size distribution due to surfactant PEG. Particle size reduces (27-16 nm) with enhance of Er concentration (x = 0 to 0.8) in the compounds. The EDAX spectra of the samples incorporation Er3+ ions into the lattice and the cubic lattice parameter enhances with Er3+ concentration. The lattice vibrational spectra reveal that the particles surface were free from surfactant PEG. Optical excitation studies show that energy band gap (Eg) of compounds reduces (1.85-2.00 eV) with enhance of Er concentration. The temperature, as well as frequency dependent dielectric constant (εrʹ) of ZnFe2-xErxO4, shows enhanced εrʹ with Er concentration up to x = 0.4 and then reduces with further enhancing of Er concentration. The dielectric loss factor (εrʹʹ) show similar variation with Er concentration. Further, both εrʹ and εrʹʹ were reduced with enhancing of field frequency. In addition, both εrʹ and εrʹʹ were enhanced with temperature and showed exponential change at low frequencies and high temperature and is attributed magnetic transition at around 525 K. The interface polarization mechanism is the predominant one in the present samples. The ac impedance spectra show two semicircles and each semicircle results from dielectric relaxation due to either particle (grain) or particles interface (grain boundary) polarization. The ac impedance reduces with enhancing of temperature. From the above studies, it is concluded that ZnFe1.6Er0.4O4 composition was best for high εrʹ and εrʹʹ values at low frequencies. All samples could be used in high-frequency application.

Progress in lattice gauge theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Creutz, M.

1983-01-01

These lectures first provide an overview of the current status of lattice gauge theory calculations. They then review some technical points on group integration, gauge fixing, and order parameters. Various Monte Carlo algorithms are discussed. Finally, alternatives to the Wilson action are considered in the context of universality for the continuum limit. 41 references.

Nucleon, $$\\Delta$$ and $$\\Omega$$ excited states in $$N_f=2+1$$ lattice QCD

DOE PAGES

John Bulava; Edwards, Robert G.; Engelson, Eric; ...

2010-07-22

The energies of the excited states of the Nucleon,more » $$\\Delta$$ and $$\\Omega$$ are computed in lattice QCD, using two light quarks and one strange quark on anisotropic lattices. The calculation is performed at three values of the light quark mass, corresponding to pion masses $$m_{\\pi}$$ = 392(4), 438(3) and 521(3) MeV. We employ the variational method with a large basis of interpolating operators enabling six energies in each irreducible representation of the lattice to be distinguished clearly. We compare our calculation with the low-lying experimental spectrum, with which we find reasonable agreement in the pattern of states. In addition, the need to include operators that couple to the expected multi-hadron states in the spectrum is clearly identified.« less

A Firefly-Inspired Method for Protein Structure Prediction in Lattice Models

PubMed Central

Maher, Brian; Albrecht, Andreas A.; Loomes, Martin; Yang, Xin-She; Steinhöfel, Kathleen

2014-01-01

We introduce a Firefly-inspired algorithmic approach for protein structure prediction over two different lattice models in three-dimensional space. In particular, we consider three-dimensional cubic and three-dimensional face-centred-cubic (FCC) lattices. The underlying energy models are the Hydrophobic-Polar (H-P) model, the Miyazawa–Jernigan (M-J) model and a related matrix model. The implementation of our approach is tested on ten H-P benchmark problems of a length of 48 and ten M-J benchmark problems of a length ranging from 48 until 61. The key complexity parameter we investigate is the total number of objective function evaluations required to achieve the optimum energy values for the H-P model or competitive results in comparison to published values for the M-J model. For H-P instances and cubic lattices, where data for comparison are available, we obtain an average speed-up over eight instances of 2.1, leaving out two extreme values (otherwise, 8.8). For six M-J instances, data for comparison are available for cubic lattices and runs with a population size of 100, where, a priori, the minimum free energy is a termination criterion. The average speed-up over four instances is 1.2 (leaving out two extreme values, otherwise 1.1), which is achieved for a population size of only eight instances. The present study is a test case with initial results for ad hoc parameter settings, with the aim of justifying future research on larger instances within lattice model settings, eventually leading to the ultimate goal of implementations for off-lattice models. PMID:24970205

A firefly-inspired method for protein structure prediction in lattice models.

PubMed

Maher, Brian; Albrecht, Andreas A; Loomes, Martin; Yang, Xin-She; Steinhöfel, Kathleen

2014-01-07

We introduce a Firefly-inspired algorithmic approach for protein structure prediction over two different lattice models in three-dimensional space. In particular, we consider three-dimensional cubic and three-dimensional face-centred-cubic (FCC) lattices. The underlying energy models are the Hydrophobic-Polar (H-P) model, the Miyazawa-Jernigan (M-J) model and a related matrix model. The implementation of our approach is tested on ten H-P benchmark problems of a length of 48 and ten M-J benchmark problems of a length ranging from 48 until 61. The key complexity parameter we investigate is the total number of objective function evaluations required to achieve the optimum energy values for the H-P model or competitive results in comparison to published values for the M-J model. For H-P instances and cubic lattices, where data for comparison are available, we obtain an average speed-up over eight instances of 2.1, leaving out two extreme values (otherwise, 8.8). For six M-J instances, data for comparison are available for cubic lattices and runs with a population size of 100, where, a priori, the minimum free energy is a termination criterion. The average speed-up over four instances is 1.2 (leaving out two extreme values, otherwise 1.1), which is achieved for a population size of only eight instances. The present study is a test case with initial results for ad hoc parameter settings, with the aim of justifying future research on larger instances within lattice model settings, eventually leading to the ultimate goal of implementations for off-lattice models.

Deterministic composite nanophotonic lattices in large area for broadband applications

NASA Astrophysics Data System (ADS)

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-12-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates.

Deterministic composite nanophotonic lattices in large area for broadband applications

PubMed Central

Xavier, Jolly; Probst, Jürgen; Becker, Christiane

2016-01-01

Exotic manipulation of the flow of photons in nanoengineered materials with an aperiodic distribution of nanostructures plays a key role in efficiency-enhanced broadband photonic and plasmonic technologies for spectrally tailorable integrated biosensing, nanostructured thin film solarcells, white light emitting diodes, novel plasmonic ensembles etc. Through a generic deterministic nanotechnological route here we show subwavelength-scale silicon (Si) nanostructures on nanoimprinted glass substrate in large area (4 cm2) with advanced functional features of aperiodic composite nanophotonic lattices. These nanophotonic aperiodic lattices have easily tailorable supercell tiles with well-defined and discrete lattice basis elements and they show rich Fourier spectra. The presented nanophotonic lattices are designed functionally akin to two-dimensional aperiodic composite lattices with unconventional flexibility- comprising periodic photonic crystals and/or in-plane photonic quasicrystals as pattern design subsystems. The fabricated composite lattice-structured Si nanostructures are comparatively analyzed with a range of nanophotonic structures with conventional lattice geometries of periodic, disordered random as well as in-plane quasicrystalline photonic lattices with comparable lattice parameters. As a proof of concept of compatibility with advanced bottom-up liquid phase crystallized (LPC) Si thin film fabrication, the experimental structural analysis is further extended to double-side-textured deterministic aperiodic lattice-structured 10 μm thick large area LPC Si film on nanoimprinted substrates. PMID:27941869

Compositional Effects on Nickel-Base Superalloy Single Crystal Microstructures

NASA Technical Reports Server (NTRS)

MacKay, Rebecca A.; Gabb, Timothy P.; Garg,Anita; Rogers, Richard B.; Nathal, Michael V.

2012-01-01

Fourteen nickel-base superalloy single crystals containing 0 to 5 wt% chromium (Cr), 0 to 11 wt% cobalt (Co), 6 to 12 wt% molybdenum (Mo), 0 to 4 wt% rhenium (Re), and fixed amounts of aluminum (Al) and tantalum (Ta) were examined to determine the effect of bulk composition on basic microstructural parameters, including gamma' solvus, gamma' volume fraction, volume fraction of topologically close-packed (TCP) phases, phase chemistries, and gamma - gamma'. lattice mismatch. Regression models were developed to describe the influence of bulk alloy composition on the microstructural parameters and were compared to predictions by a commercially available software tool that used computational thermodynamics. Co produced the largest change in gamma' solvus over the wide compositional range used in this study, and Mo produced the largest effect on the gamma lattice parameter and the gamma - gamma' lattice mismatch over its compositional range, although Re had a very potent influence on all microstructural parameters investigated. Changing the Cr, Co, Mo, and Re contents in the bulk alloy had a significant impact on their concentrations in the gamma matrix and, to a smaller extent, in the gamma' phase. The gamma phase chemistries exhibited strong temperature dependencies that were influenced by the gamma and gamma' volume fractions. A computational thermodynamic modeling tool significantly underpredicted gamma' solvus temperatures and grossly overpredicted the amount of TCP phase at 982 C. Furthermore, the predictions by the software tool for the gamma - gamma' lattice mismatch were typically of the wrong sign and magnitude, but predictions could be improved if TCP formation was suspended within the software program. However, the statistical regression models provided excellent estimations of the microstructural parameters based on bulk alloy composition, thereby demonstrating their usefulness.

Effects of ultraviolet radiation on lattice imperfections in pyrolytic boron nitride.

NASA Technical Reports Server (NTRS)

Buckley, J. D.; Cooley, J. A.

1971-01-01

Pyrolitic boron nitride was exposed to 310 equivalent sun hours of ultraviolet radiation in a space environment simulator with the objective to evaluate its applicability as a pigment for a thermal control coating and to identify radiation damage using X-ray diffraction techniques. Lattice parameter comparisons show a definite increase in lattice imperfections in the crystal structure resulting from the ultraviolet irradiation. This sensitivity to radiation damage makes pyrolitic boron nitride unsuitable as a pigment for thermal control coating.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, W. S.; Kung, Y. F.; Moritz, B.

We investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4 , using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Lattice quantum gravity and asymptotic safety

NASA Astrophysics Data System (ADS)

Laiho, J.; Bassler, S.; Coumbe, D.; Du, D.; Neelakanta, J. T.

2017-09-01

We study the nonperturbative formulation of quantum gravity defined via Euclidean dynamical triangulations (EDT) in an attempt to make contact with Weinberg's asymptotic safety scenario. We find that a fine-tuning is necessary in order to recover semiclassical behavior. Such a fine-tuning is generally associated with the breaking of a target symmetry by the lattice regulator; in this case we argue that the target symmetry is the general coordinate invariance of the theory. After introducing and fine-tuning a nontrivial local measure term, we find no barrier to taking a continuum limit, and we find evidence that four-dimensional, semiclassical geometries are recovered at long distance scales in the continuum limit. We also find that the spectral dimension at short distance scales is consistent with 3 /2 , a value that could resolve the tension between asymptotic safety and the holographic entropy scaling of black holes. We argue that the number of relevant couplings in the continuum theory is one, once symmetry breaking by the lattice regulator is accounted for. Such a theory is maximally predictive, with no adjustable parameters. The cosmological constant in Planck units is the only relevant parameter, which serves to set the lattice scale. The cosmological constant in Planck units is of order 1 in the ultraviolet and undergoes renormalization group running to small values in the infrared. If these findings hold up under further scrutiny, the lattice may provide a nonperturbative definition of a renormalizable quantum field theory of general relativity with no adjustable parameters and a cosmological constant that is naturally small in the infrared.

Lattice Boltzmann simulation of antiplane shear loading of a stationary crack

NASA Astrophysics Data System (ADS)

Schlüter, Alexander; Kuhn, Charlotte; Müller, Ralf

2018-01-01

In this work, the lattice Boltzmann method is applied to study the dynamic behaviour of linear elastic solids under antiplane shear deformation. In this case, the governing set of partial differential equations reduces to a scalar wave equation for the out of plane displacement in a two dimensional domain. The lattice Boltzmann approach developed by Guangwu (J Comput Phys 161(1):61-69, 2000) in 2006 is used to solve the problem numerically. Some aspects of the scheme are highlighted, including the treatment of the boundary conditions. Subsequently, the performance of the lattice Boltzmann scheme is tested for a stationary crack problem for which an analytic solution exists. The treatment of cracks is new compared to the examples that are discussed in Guangwu's work. Furthermore, the lattice Boltzmann simulations are compared to finite element computations. Finally, the influence of the lattice Boltzmann relaxation parameter on the stability of the scheme is illustrated.

Defect tolerance and the effect of structural inhomogeneity in plasmonic DNA-nanoparticle superlattices

DOE PAGES

Ross, Michael B.; Ku, Jessie C.; Blaber, Martin G.; ...

2015-08-03

Bottom-up assemblies of plasmonic nanoparticles exhibit unique optical effects such as tunable reflection, optical cavity modes, and tunable photonic resonances. In this paper, we compare detailed simulations with experiment to explore the effect of structural inhomogeneity on the optical response in DNA-gold nanoparticle superlattices. In particular, we explore the effect of background environment, nanoparticle polydispersity (>10%), and variation in nanoparticle placement (~5%). At volume fractions less than 20% Au, the optical response is insensitive to particle size, defects, and inhomogeneity in the superlattice. At elevated volume fractions (20% and 25%), structures incorporating different sized nanoparticles (10-, 20-, and 40-nm diameter)more » each exhibit distinct far-field extinction and near-field properties. These optical properties are most pronounced in lattices with larger particles, which at fixed volume fraction have greater plasmonic coupling than those with smaller particles. Moreover, the incorporation of experimentally informed inhomogeneity leads to variation in far-field extinction and inconsistent electric-field intensities throughout the lattice, demonstrating that volume fraction is not sufficient to describe the optical properties of such structures. Finally, these data have important implications for understanding the role of particle and lattice inhomogeneity in determining the properties of plasmonic nanoparticle lattices with deliberately designed optical properties.« less

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

Nanoparticle Superlattice Engineering with DNA

NASA Astrophysics Data System (ADS)

Macfarlane, Robert J.; Lee, Byeongdu; Jones, Matthew R.; Harris, Nadine; Schatz, George C.; Mirkin, Chad A.

2011-10-01

A current limitation in nanoparticle superlattice engineering is that the identities of the particles being assembled often determine the structures that can be synthesized. Therefore, specific crystallographic symmetries or lattice parameters can only be achieved using specific nanoparticles as building blocks (and vice versa). We present six design rules that can be used to deliberately prepare nine distinct colloidal crystal structures, with control over lattice parameters on the 25- to 150-nanometer length scale. These design rules outline a strategy to independently adjust each of the relevant crystallographic parameters, including particle size (5 to 60 nanometers), periodicity, and interparticle distance. As such, this work represents an advance in synthesizing tailorable macroscale architectures comprising nanoscale materials in a predictable fashion.

Modeling of Triangular Lattice Space Structures with Curved Battens

NASA Technical Reports Server (NTRS)

Chen, Tzikang; Wang, John T.

2005-01-01

Techniques for simulating an assembly process of lattice structures with curved battens were developed. The shape of the curved battens, the tension in the diagonals, and the compression in the battens were predicted for the assembled model. To be able to perform the assembly simulation, a cable-pulley element was implemented, and geometrically nonlinear finite element analyses were performed. Three types of finite element models were created from assembled lattice structures for studying the effects of design and modeling variations on the load carrying capability. Discrepancies in the predictions from these models were discussed. The effects of diagonal constraint failure were also studied.

A lattice model for influenza spreading.

PubMed

Liccardo, Antonella; Fierro, Annalisa

2013-01-01

We construct a stochastic SIR model for influenza spreading on a D-dimensional lattice, which represents the dynamic contact network of individuals. An age distributed population is placed on the lattice and moves on it. The displacement from a site to a nearest neighbor empty site, allows individuals to change the number and identities of their contacts. The dynamics on the lattice is governed by an attractive interaction between individuals belonging to the same age-class. The parameters, which regulate the pattern dynamics, are fixed fitting the data on the age-dependent daily contact numbers, furnished by the Polymod survey. A simple SIR transmission model with a nearest neighbors interaction and some very basic adaptive mobility restrictions complete the model. The model is validated against the age-distributed Italian epidemiological data for the influenza A(H1N1) during the [Formula: see text] season, with sensible predictions for the epidemiological parameters. For an appropriate topology of the lattice, we find that, whenever the accordance between the contact patterns of the model and the Polymod data is satisfactory, there is a good agreement between the numerical and the experimental epidemiological data. This result shows how rich is the information encoded in the average contact patterns of individuals, with respect to the analysis of the epidemic spreading of an infectious disease.

First-principles investigations on elastic, thermodynamic and lattice thermal conductivity of topological insulator LaAs

NASA Astrophysics Data System (ADS)

Zhou, Yu; Cheng, Yan; Chen, Xiang-Rong; Hu, Cui-E.; Chen, Qi-Feng

2018-07-01

Topological insulators are always a hot topic owing to their various peculiar physical effects, which are useful in spintronics and quantum information processing. Herein, we systematically investigate the elastic, thermodynamic and lattice thermal conductivity of a new typical topological insulator LaAs by combining the first-principles approach and an iterative solution of the Boltzmann transport equation. The obtained elastic constants and other lattice structural parameters of LaAs are well consistent with the experimental and other theoretical results. For the first time, the lattice thermal conductivity (5.46 W/(m•K)) and mean free path (14.4 nm) of LaAs are obtained, which manifests that the LaAs is more likely to be a desirable thermoelectric material. It is noted that the obtained mode-averaged Grüneisen parameters by different ab initio simulation packages are very similar, suggesting that our results are rather responsible. From the phonon scattering rates of LaAs, we speculate that the reduction of acoustic-optical gap and the larger phonon scattering may jointly result in reduction of thermal conductivity for LaAs. Meanwhile, the temperature dependence curves of the lattice thermal conductivity, heat capacity and phonon mean free path are also presented. We expect our work can provide more information for further experimental studies.

Shear viscosity of a two-dimensional emulsion of drops using a multiple-relaxation-time-step lattice Boltzmann method

NASA Astrophysics Data System (ADS)

Halliday, I.; Xu, X.; Burgin, K.

2017-02-01

An extended Benzi-Dellar lattice Boltzmann equation scheme [R. Benzi, S. Succi, and M. Vergassola, Europhys. Lett. 13, 727 (1990), 10.1209/0295-5075/13/8/010; R. Benzi, S. Succi, and M. Vergassola, Phys. Rep. 222, 145 (1992), 10.1016/0370-1573(92)90090-M; P. J. Dellar, Phys. Rev. E 65, 036309 (2002), 10.1103/PhysRevE.65.036309] is developed and applied to the problem of confirming, at low Re and drop fluid concentration, c , the variation of effective shear viscosity, ηeff=η1[1 +f (η1,η2) c ] , with respect to c for a sheared, two-dimensional, initially crystalline emulsion [here η1 (η2) is the fluid (drop fluid) shear viscosity]. Data obtained with our enhanced multicomponent lattice Boltzmann method, using average shear stress and hydrodynamic dissipation, agree well once appropriate corrections to Landau's volume average shear stress [L. Landau and E. M. Lifshitz, Fluid Mechanics, 6th ed. (Pergamon, London, 1966)] are applied. Simulation results also confirm the expected form for f (ηi,η2) , and they provide a reasonable estimate of its parameters. Most significantly, perhaps, the generality of our data supports the validity of Taylor's disputed simplification [G. I. Taylor, Proc. R. Soc. London, Ser. A 138, 133 (1932), 10.1098/rspa.1932.0175] to reduce the effect of one hydrodynamic boundary condition (on the continuity of the normal contraction of stress) to an assumption that interfacial tension is sufficiently strong to maintain a spherical drop shape.

Magnetic, Electric and Optical Properties of Mg-Substituted Ni-Cu-Zn Ferrites

NASA Astrophysics Data System (ADS)

Kabbur, S. M.; Ghodake, U. R.; Kambale, Rahul C.; Sartale, S. D.; Chikhale, L. P.; Suryavanshi, S. S.

2017-10-01

The Ni0.25- x Mg x Cu0.30Zn0.45Fe2O4 ( x = 0.00 mol, 0.05 mol, 0.10 mol, 0.15 mol, 0.20 mol and 0.25 mol) magnetic oxide system was prepared by a sol-gel auto-combustion method using glycine as a fuel. X-ray diffraction study reveals the formation of pure spinel lattice symmetry along with the presence of a small fraction of unreacted Fe2O3 phase as a secondary phase due to incomplete combustion reaction between fuel and oxidizer. The lattice constant ( a) was found to decrease with the increase of Mg2+ content; the average crystallite size ( D) is observed in the range of 26.78-33.14 nm. At room temperature, all the samples show typical magnetic hysteresis loops with the decrease of magnetic moment ( n B) of Ni-Cu-Zn ferrites with the increase of Mg2+ content. The intrinsic vibrational absorption bands for the tetrahedral and octahedral sites of the spinel structure were confirmed by infrared (IR) spectroscopy. The optical parameters such as refractive index ( η), velocity of IR waves ( v) and jump rates ( J 1, J 2, J) were studied and found to be dependent on the variation of the lattice constant. The Curie temperature ( T c) of Ni-Cu-Zn mixed ferrite was found to decrease with Mg2+ addition. The composition x = 0.15 mol.% with a low dielectric loss tangent of 2% seems to have potential for multilayer chip inductor applications at a wide range of frequencies.

Flavor structure of Λ baryons from lattice QCD: From strange to charm quarks

NASA Astrophysics Data System (ADS)

Gubler, Philipp; Takahashi, Toru T.; Oka, Makoto

2016-12-01

We study Λ baryons of spin-parity 1/2± with either a strange or charm valence quark in full 2 +1 flavor lattice QCD. Multiple S U (3 ) singlet and octet operators are employed to generate the desired single baryon states on the lattice. Via the variational method, the couplings of these states to the different operators provide information about the flavor structure of the Λ baryons. We make use of the gauge configurations of the PACS-CS Collaboration and chirally extrapolate the results for the masses and S U (3 ) flavor components to the physical point. We furthermore gradually change the hopping parameter of the heaviest quark from strange to charm to study how the properties of the Λ baryons evolve as a function of the heavy quark mass. It is found that the baryon energy levels increase almost linearly with the quark mass. Meanwhile, the flavor structure of most of the states remains stable, with the exception of the lowest 1/2- state, which changes from a flavor singlet Λ to a Λc state with singlet and octet components of comparable size. Finally, we discuss whether our findings can be interpreted with the help of a simple quark model and find that the negative-parity Λc states can be naturally explained as diquark excitations of the light u and d quarks. On the other hand, the quark-model picture does not appear to be adequate for the negative-parity Λ states, suggesting the importance of other degrees of freedom to describe them.

Different Effects of Al Substitution for Mn or Fe on the Structure and Electrochemical Properties of Na0.67Mn0.5Fe0.5O2 as a Sodium Ion Battery Cathode Material.

PubMed

Wang, Huibo; Gao, Rui; Li, Zhengyao; Sun, Limei; Hu, Zhongbo; Liu, Xiangfeng

2018-05-07

P2-type layered oxides based on the elements Fe and Mn have attracted great interest as sodium ion battery (SIB) cathode materials owing to their inexpensive metal constituents and high specific capacity. However, they suffer from rapid capacity fading and complicated phase transformations. In this study, we modulate the crystal structure and optimize the electrochemical performances of Na 0.67 Mn 0.5 Fe 0.5 O 2 by Al doping for Mn or Fe, respectively, and the roles of Al in the enhancement of the rate capability and cycling performance are unraveled. (1) The substitution of Al for Mn or Fe decreases the lattice parameters a and c but enlarges d spacing and lengthens Na-O bonds, which enhances Na + diffusion and rate capability especially for Na 0.67 Mn 0.5 Fe 0.47 Al 0.03 O 2 . (2) Al doping reduces the thickness of TMO 2 and strengthens TM-O/O-O bonding. This enhances the layered structure stability and the capacity retention. (3) Al doping mitigates Mn 3+ and Jahn-Teller distortion, mitigating the irreversible phase transition. (4) Al doping also alleviates the lattice volume variation and the structure strain. This further improves the stability of the layered structure and the cycling performances particularly in the case of Al doping for Fe. The in-depth insights into the roles of Al substitution might be also useful for designing high-performance cathode materials for SIBs through appropriate lattice doping.

The Symmetry and Packing Fraction of the Body Centered Tetragonal Structure

ERIC Educational Resources Information Center

Dunlap, Richard A.

2012-01-01

It is shown that for different ratios of lattice parameters, "c/a," the body centered tetragonal structure may be view as body centered tetragonal, body centered cubic, face centered cubic or hexagonal. This illustrates that the apparent symmetry of a lattice depends on the choice of the conventional unit cell.

Lattice QCD and the unitarity triangle

DOE Office of Scientific and Technical Information (OSTI.GOV)

Andreas S Kronfeld

2001-12-03

Theoretical and computational advances in lattice calculations are reviewed, with focus on examples relevant to the unitarity triangle of the CKM matrix. Recent progress in semi-leptonic form factors for B {yields} {pi}/v and B {yields} D*lv, as well as the parameter {zeta} in B{sup 0}-{bar B}{sup 0} mixing, are highlighted.

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

PubMed

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-04-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained.

Preliminary morphological and X-ray diffraction studies of the crystals of the DNA cetyltrimethylammonium salt.

PubMed Central

Osica, V D; Pyatigorskaya, T L; Polyvtsev, O F; Dembo, A T; Kliya, M O; Vasilchenko, V N; Verkin, B I; Sukharevskya, B Y

1977-01-01

Double-stranded DNA molecules (molecular weight 2.5 X 10(5) - 5 X 10(5) daltons) have been crystallized from water-salt solutions as cetyltrimethylammonium salts (CTA-DNA). Variation of crystallization conditions results in a production of different types of CTA-DNA crystals: spherulits, dendrites, needle-shaped and faceted rhombic crystals, the latter beeing up to 0.3 mm on a side. X-ray diffraction data indicate that DNA molecules in the crystals form a hexagonal lattice which parameters vary slightly with the morphological type of the crystal. Comparison of the melting curves of the DNA preparation before and after crystallization suggests that DNA molecules are partially fractionated in the course of crystallization. Crystals of the CTA-DNA-proflavine complex have also been obtained. Images PMID:866188

Vibrations of single-crystal gold nanorods and nanowires

NASA Astrophysics Data System (ADS)

Saviot, L.

2018-04-01

The vibrations of gold nanowires and nanorods are investigated numerically in the framework of continuum elasticity using the Rayleigh-Ritz variational method. Special attention is paid to identify the vibrations relevant in Raman scattering experiments. A comprehensive description of the vibrations of nanorods is proposed by determining their symmetry, comparing with standing waves in the corresponding nanowires, and estimating their Raman intensity. The role of experimentally relevant parameters such as the anisotropic cubic lattice structure, the presence of faceted lateral surfaces, and the shape of the ends of the nanorods is evaluated. Elastic anisotropy is shown to play a significant role contrarily to the presence of facets. Localized vibrations are found for nanorods with flat ends. Their evolution as the shape of the ends is changed to half-spheres is discussed.

Magnetomechanical effect in silicon (Cz-Si) surface layers

NASA Astrophysics Data System (ADS)

Koplak, O. V.; Dmitriev, A. I.; Morgunov, R. B.

2012-07-01

The mechanical properties of near-surface layers of Czochralski-grown silicon crystals Cz- n-Si(111) have been found to undergo changes in response to an external constant magnetic field ( B ˜ 0.1 T). A magnetically induced variation in the microhardness, Young's modulus, and coefficient of plasticity of silicon crystals correlates with the change in the lattice parameter and internal stresses of the sample. The growth of an oxide film under exposure to a magnetic field plays the principal role in the magnetomechanical effect due to a decrease in the concentration of oxygen complexes in the near-surface layers of the sample. In microstructured silicon, where the surface is considerably more developed, the magnetic field induces more profound changes in the internal stresses as compared to single crystals.

Investigation of magnetic properties of superconductors Y0.98 - x Cax Co0.02 Ba2 Cu3O7 - δ

NASA Astrophysics Data System (ADS)

Pourasad, Sepideh; Shakeripour, Hamideh; Hosseini, SeyedSajad; Salamati, Hadi

2018-06-01

The effect of Co2+, 3+ and Ca2+ substitution in Y3+ site in YBa2Cu3O7-δ superconductor has been studied. The series of high temperature superconducting samples of Y1-y-xCoyCaxBa2Cu3O7-δ with 0 ≤ x ≤ 0.015 and y = 0.020 were prepared by solid-state reaction method. The samples were characterized for phase purity and lattice parameter variations by X-ray diffraction. The AC susceptibility curves, χ'(T), show that in reserving cobalt fixed sample with the optimum Tc, by substitution of divalent Ca2+ at the trivalent Y3+ site no sensitive increasing happen in the superconducting transition temperature.

Structural and magnetic properties of Gd3+ ion substituted magnesium ferrite nanopowders

NASA Astrophysics Data System (ADS)

Elkady, Ashraf S.; Hussein, Shaban I.; Rashad, Mohamed M.

2015-07-01

Nanocrystalline MgGdxFe2-xO4 powders (where x=0, 0.05, 0.1, 0.2, 0.25, 0.3) have been synthesized by the ethylene diamine tetraacetic acid (EDTA)-based sol-gel combustion method. X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, high resolution transmission electron microscopy (HRTEM) and vibrating sample magnetometer (VSM) were applied in order to study the effect of variation of Gd3+ ion substitution and its impact on crystal structure, crystallite size, lattice parameters, nanostructure and magnetic properties of the formed powders. XRD indicated that, after doping and calcination at 400 °C for 2 h, all samples have two spinel ferrite structures namely cubic and tetragonal phases, which are dependent on Gd3+ ion concentration. The cubic phase is found to increase with increasing the Gd3+ ion molar ratio up to 0.1, compared to pure MgFe2O4 and higher Gd3+ content samples. Indeed, with increasing Gd3+ ion, the crystallite size was almost unchanged whereas the lattice parameter was found to increase. FT-IR spectrum showed broadening of the ν2 band and the presence of another band in the range (465-470 cm-1) upon adding Gd3+ ion, which confirm the presence of Gd3+ ion in addition to Fe3+ ion at octahedral site. Besides, these bands were assigned to the formation of (Gd3+-O2-) complexes at B-sites. HRTEM images showed that the studied samples consist of nanocrystallites having average particle sizes around 9 nm for pure MgFe2O4 up to 27 and 42 nm for the Gd3+ ion substituted MgFe2O4 of molar ratio 0.05 and 0.30, respectively. An examination of the magnetic properties revealed an increase in saturation magnetization with increasing Gd concentration incorporation up to x=0.1, as a result of the change of cubic and tetragonal spinel ratio and lattice parameters. Meanwhile, the formed powders exhibited superparamagnetic characteristics. Therefore, such newly synthesized superparamagnetic nanoparticles, containing Gd3+ ion can be considered as a promising candidate for use in several potential applications including neutron capture therapy (NCT), magnetic hyperthermia, ferrofluids and magnetic resonance imaging (MRI).

Elemental and lattice-parameter mapping of binary oxide superlattices of (LaNiO 3 ) 4 /(LaMnO 3 ) 2 at atomic resolution

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kwon, Ji-Hwan; Lu, Ping; Hoffman, Jason

2016-12-19

We construct the elemental distribution and lattice strain maps from the measured atomic column positions in a (LaNiO3)(4)/(LaMnO3)(2) superlattice over a large field of view. The correlation between the distribution of B-cations and the lattice parameter in the form of Vegard's law is validated using atomic resolution energy dispersive x-ray spectroscopy (EDS). The maps show negligible Mn intermixing in the LaNiO3 layer, while Ni intermixing in the LaMnO3 layer improves away from the substrate interface to 9.5 atomic% from the 8th period onwards, indicating that the superlattice interfacial sharpness is established as the distance from the substrate increases. The mapsmore » allow an observation of the compositional defects of the B-sites, which is not possible by Z-contrast alone. Thus, this study demonstrates a promising approach for atomic scale correlative study of lattice strain and composition, and a method for the calibration of atomic resolution EDS maps.« less

Spectroscopic properties of Cr3+ ions at the defect sites in cubic fluoroperovskite crystals

NASA Astrophysics Data System (ADS)

Wan-Lun, Yu; Xin-Min, Zhang; La-Xun, Yang; Bao-Qing, Zen

1994-09-01

The spin-Hamiltonian (SH) parameters for the 4A2(F) state of 3d3/3d7 ions for tetragonal and trigonal symmetries are studied as a function of the crystal-field (CF) parameters based on simultaneous diagonalization of the electrostatic, CF, and the spin-orbit-coupling Hamiltonians. The results obtained are compared to those in earlier works. The CF and SH parameters of Cr3+ ions at the A and M vacancies and at codoped Li+ sites in the cubic fluoroperovskites AMF3 are investigated by taking into account the contributions of the defects and the defect-induced lattice distortion. Suitable models are proposed for the lattice distortion, and the distortion parameters are obtained by adjusting them to fit to the observed data for the SH parameters and the energy of the first excited state.

HQE parameters from unquenched lattice data on pseudoscalar and vector heavy-light meson masses

NASA Astrophysics Data System (ADS)

Gambino, Paolo; Melis, Aurora; Simula, Silvano

2018-03-01

We present a new lattice determination of some of the parameters appearing both in the Operator Product Expansion (OPE) analysis of the inclusive semileptonic B-meson decays and in the Heavy Quark Expansion (HQE) of the pseudoscalar (PS) and vector (V) heavy-light meson masses. We perform a lattice QCD (LQCD) computation of PS and V heavy-light meson masses for heavy-quark masses mh in the range from mcphys to ≃ 4mbphys. We employed the Nf = 2 + 1 + 1 gauge configurations of the European Twisted Mass Collaboration (ETMC) at three values of the lattice spacing a ≃ (0.062,0.082,0.089) fm with pion masses in the range Mπ ≃ (210 - 450) MeV. The heavy-quark mass is simulated directly on the lattice up to ≃ 3mcphys. The interpolation to the physical mbphys is performed using the ETMC ratio method and adopting the kinetic mass scheme. We obtain mbkin (1 GeV) = 4.61(20) GeV (m̅b(m̅b) = 4.26(18) GeV in the MS scheme). The lattice data are analyzed in terms of the HQE and the matrix elements of dimension-4 and dimension-5 operators are extracted with good precision, namely: Λ¯ = 0.552(26) GeV, μπ2 = 0.321(32) GeV2 and μG2(mb) = 0.253(25)GeV2. The data also allow for an estimate of the dimension-6 operator matrix elements.

Tuning the magnetic properties of LaCoO3 thin films by epitaxial strain

NASA Astrophysics Data System (ADS)

Fuchs, D.; Arac, E.; Pinta, C.; Schuppler, S.; Schneider, R.; v. Löhneysen, H.

2008-01-01

Ferromagnetic order can be induced in LaCoO3 (LCO) thin films by epitaxial strain. Here, we show that the magnetic properties can be “tuned” by epitaxial strain imposed on LCO thin films by the epitaxial growth on various substrate materials, i.e., (001) oriented SrLaAlO4 , LaAlO3 , SrLaGaO4 , (LaAlO3)0.3(Sr2AlTaO6)0.7 , and SrTiO3 . The lattice mismatch at room temperature of the in-plane lattice parameters between the substrate, as , and bulk LCO, ab , ranges from -1.31% to +2.63% . Single-phase, ⟨001⟩ oriented LCO thin films were grown by pulsed laser deposition on all these substrates. Due to the difference of the thermal-expansion coefficients between LCO and the substrates, the films experience an additional tensile strain of about +0.3% during the cooling process after the deposition at Ts=650°C . The film lattice parameters display an elastic behavior, i.e., an increase of the in-plane film lattice parameter with increasing as . From the ratio between the out-of-plane and in-plane strain, we obtain a Poisson ratio of ν≈1/3 . All films show a ferromagnetic transition as determined from magnetization measurements. The magnetization increases strongly with increasing tensile strain, whereas the transition temperature TC after a rapid initial rise appears to saturate at TC≈85K above a=3.86Å . The effective magnetic moment μeff in the paramagnetic state increases almost linearly as a function of the mean lattice parameter ⟨a⟩ , indicating an enhanced population of higher spin states, i.e., intermediate- or high-spin states. The experimental results are discussed in terms of a decrease of the octahedral-site rotation with increasing tensile strain.

Testing of advanced technique for linear lattice and closed orbit correction by modeling its application for iota ring at Fermilab

DOE Office of Scientific and Technical Information (OSTI.GOV)

Romanov, A.

Many modern and most future accelerators rely on precise configuration of lattice and trajectory. The Integrable Optics Test Accelerator (IOTA) at Fermilab that is coming to final stages of construction will be used to test advanced approaches of control over particles dynamics. Various experiments planned at IOTA require high flexibility of lattice configuration as well as high precision of lattice and closed orbit control. Dense element placement does not allow to have ideal configuration of diagnostics and correctors for all planned experiments. To overcome this limitations advanced method of lattice an beneficial for other machines. Developed algorithm is based onmore » LOCO approach, extended with various sets of other experimental data, such as dispersion, BPM BPM phase advances, beam shape information from synchrotron light monitors, responses of closed orbit bumps to variations of focusing elements and other. Extensive modeling of corrections for a big number of random seed errors is used to illustrate benefits from developed approach.« less

Matter-wave two-dimensional solitons in crossed linear and nonlinear optical lattices

NASA Astrophysics Data System (ADS)

da Luz, H. L. F.; Abdullaev, F. Kh.; Gammal, A.; Salerno, M.; Tomio, Lauro

2010-10-01

The existence of multidimensional matter-wave solitons in a crossed optical lattice (OL) with a linear optical lattice (LOL) in the x direction and a nonlinear optical lattice (NOL) in the y direction, where the NOL can be generated by a periodic spatial modulation of the scattering length using an optically induced Feshbach resonance is demonstrated. In particular, we show that such crossed LOLs and NOLs allow for stabilizing two-dimensional solitons against decay or collapse for both attractive and repulsive interactions. The solutions for the soliton stability are investigated analytically, by using a multi-Gaussian variational approach, with the Vakhitov-Kolokolov necessary criterion for stability; and numerically, by using the relaxation method and direct numerical time integrations of the Gross-Pitaevskii equation. Very good agreement of the results corresponding to both treatments is observed.

Detection of the adsorption of water monolayers through the ion oscillation frequency in the magnesium oxide lattice by means of low energy electron diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guevara-Bertsch, M.; Avendaño, E.; Centro de Investigación en Ciencia e Ingeniería de Materiales, Universidad de Costa Rica, 2060 San Pedro, San José

We investigate the variation of the oscillation frequency of the Mg{sup 2+} and O{sup 2−} ions in the magnesium oxide lattice due to the interactions of the surface with water monolayers by means of Low Energy Electron Diffraction. Our key result is a new technique to determine the adsorbate vibrations produced by the water monolayers on the surface lattice as a consequence of their change in the surface Debye temperature and its chemical shift. The latter was systematically investigated for different annealing times and for a constant external thermal perturbation in the range of 110–300 K in order to accomplish adsorptionmore » or desorption of water monolayers in the surface lattice.« less

Electrostatic swelling of bicontinuous cubic lipid phases.

PubMed

Tyler, Arwen I I; Barriga, Hanna M G; Parsons, Edward S; McCarthy, Nicola L C; Ces, Oscar; Law, Robert V; Seddon, John M; Brooks, Nicholas J

2015-04-28

Lipid bicontinuous cubic phases have attracted enormous interest as bio-compatible scaffolds for use in a wide range of applications including membrane protein crystallisation, drug delivery and biosensing. One of the major bottlenecks that has hindered exploitation of these structures is an inability to create targeted highly swollen bicontinuous cubic structures with large and tunable pore sizes. In contrast, cubic structures found in vivo have periodicities approaching the micron scale. We have been able to engineer and control highly swollen bicontinuous cubic phases of spacegroup Im3m containing only lipids by (a) increasing the bilayer stiffness by adding cholesterol and (b) inducing electrostatic repulsion across the water channels by addition of anionic lipids to monoolein. By controlling the composition of the ternary mixtures we have been able to achieve lattice parameters up to 470 Å, which is 5 times that observed in pure monoolein and nearly twice the size of any lipidic cubic phase reported previously. These lattice parameters significantly exceed the predicted maximum swelling for bicontinuous cubic lipid structures, which suggest that thermal fluctuations should destroy such phases for lattice parameters larger than 300 Å.

The Kaon B-parameter in mixed action chiral perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aubin, C.; /Columbia U.; Laiho, Jack

2006-09-01

We calculate the kaon B-parameter, B{sub K}, in chiral perturbation theory for a partially quenched, mixed action theory with Ginsparg-Wilson valence quarks and staggered sea quarks. We find that the resulting expression is similar to that in the continuum, and in fact has only two additional unknown parameters. At one-loop order, taste-symmetry violations in the staggered sea sector only contribute to flavor-disconnected diagrams by generating an {Omicron}(a{sup 2}) shift to the masses of taste-singlet sea-sea mesons. Lattice discretization errors also give rise to an analytic term which shifts the tree-level value of B{sub K} by an amount of {Omicron}(a{sup 2}).more » This term, however, is not strictly due to taste-breaking, and is therefore also present in the expression for B{sub K} for pure G-W lattice fermions. We also present a numerical study of the mixed B{sub K} expression in order to demonstrate that both discretization errors and finite volume effects are small and under control on the MILC improved staggered lattices.« less

Kaon B-parameter in mixed action chiral perturbation theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aubin, C.; Laiho, Jack; Water, Ruth S. van de

2007-02-01

We calculate the kaon B-parameter, B{sub K}, in chiral perturbation theory for a partially quenched, mixed-action theory with Ginsparg-Wilson valence quarks and staggered sea quarks. We find that the resulting expression is similar to that in the continuum, and in fact has only two additional unknown parameters. At 1-loop order, taste-symmetry violations in the staggered sea sector only contribute to flavor-disconnected diagrams by generating an O(a{sup 2}) shift to the masses of taste-singlet sea-sea mesons. Lattice discretization errors also give rise to an analytic term which shifts the tree-level value of B{sub K} by an amount of O(a{sup 2}). Thismore » term, however, is not strictly due to taste breaking, and is therefore also present in the expression for B{sub K} for pure Ginsparg-Wilson lattice fermions. We also present a numerical study of the mixed B{sub K} expression in order to demonstrate that both discretization errors and finite volume effects are small and under control on the MILC improved staggered lattices.« less

A density-functional study on the electronic and vibrational properties of layered antimony telluride.

PubMed

Stoffel, Ralf P; Deringer, Volker L; Simon, Ronnie E; Hermann, Raphaël P; Dronskowski, Richard

2015-03-04

We present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated-including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.

Lattice parameter functions of (AmyU1-y)O2-x based on XRD and XANES measurements

NASA Astrophysics Data System (ADS)

Nishi, Tsuyoshi; Nakada, Masami; Hirata, Masaru

2017-12-01

The lattice parameters of (Am0.50U0.50)O2.0, (Am0.37U0.63)O2.0, and (Am0.50U0.50)O2-x were determined by powder X-ray diffraction with Cu Kα radiation. In addition, the lattice parameter functions of (AmyU1-y)O2-x (0.00

Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

NASA Astrophysics Data System (ADS)

Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

2018-06-01

A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

Study of. lambda. parameters and crossover phenomena in SU(N) x SU(N) sigma models in two dimensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shigemitsu, J; Kogut, J B

1981-01-01

The spin system analogues of recent studies of the string tension and ..lambda.. parameters of SU(N) gauge theories in 4 dimensions are carried out for the SU(N) x SU(N) and O(N) models in 2 dimensions. The relations between the ..lambda.. parameters of both the Euclidean and Hamiltonian formulation of the lattice models and the ..lambda.. parameter of the continuum models are obtained. The one loop finite renormalization of the speed of light in the lattice Hamiltonian formulations of the O(N) and SU(N) x SU(N) models is calculated. Strong coupling calculations of the mass gaps of these spin models are donemore » for all N and the constants of proportionality between the gap and the ..lambda.. parameter of the continuum models are obtained. These results are contrasted with similar calculations for the SU(N) gauge models in 3+1 dimensions. Identifying suitable coupling constants for discussing the N ..-->.. infinity limits, the numerical results suggest that the crossover from weak to strong coupling in the lattice O(N) models becomes less abrupt as N increases while the crossover for the SU(N) x SU(N) models becomes more abrupt. The crossover in SU(N) gauge theories also becomes more abrupt with increasing N, however, at an even greater rate than in the SU(N) x SU(N) spin models.« less

Simulations to study the static polarization limit for RHIC lattice

NASA Astrophysics Data System (ADS)

Duan, Zhe; Qin, Qing

2016-01-01

A study of spin dynamics based on simulations with the Polymorphic Tracking Code (PTC) is reported, exploring the dependence of the static polarization limit on various beam parameters and lattice settings for a practical RHIC lattice. It is shown that the behavior of the static polarization limit is dominantly affected by the vertical motion, while the effect of beam-beam interaction is small. In addition, the “nonresonant beam polarization” observed and studied in the lattice-independent model is also observed in this lattice-dependent model. Therefore, this simulation study gives insights of polarization evolution at fixed beam energies, that are not available in simple spin tracking. Supported by the U.S. Department of Energy (DE-AC02-98CH10886), Hundred-Talent Program (Chinese Academy of Sciences), and National Natural Science Foundation of China (11105164)

Lattice dynamics and thermal conductivity of lithium fluoride via first-principles calculations

NASA Astrophysics Data System (ADS)

Liang, Ting; Chen, Wen-Qi; Hu, Cui-E.; Chen, Xiang-Rong; Chen, Qi-Feng

2018-04-01

The lattice thermal conductivity of lithium fluoride (LiF) is accurately computed from a first-principles approach based on an iterative solution of the Boltzmann transport equation. Real-space finite-difference supercell approach is employed to generate the second- and third-order interatomic force constants. The related physical quantities of LiF are calculated by the second- and third- order potential interactions at 30 K-1000 K. The calculated lattice thermal conductivity 13.89 W/(m K) for LiF at room temperature agrees well with the experimental value, demonstrating that the parameter-free approach can furnish precise descriptions of the lattice thermal conductivity for this material. Besides, the Born effective charges, dielectric constants and phonon spectrum of LiF accord well with the existing data. The lattice thermal conductivities for the iterative solution of BTE are also presented.

Thermoluminescence and lattice defects in LiF

NASA Technical Reports Server (NTRS)

Stoebe, T. G.; Watanabe, S.

1975-01-01

The principal effect of thermal and optical treatments in an ionic solid is to alter the lattice defect equilibrium, including the concentration and arrangement of ion vacancies, impurities, impurity-vacancy associates, and assorted electrons and holes which may be associated with such defects. This paper examines the relationship between these defects and thermoluminescence in the case of lithium fluoride at and above room temperature. The discussion focuses on lattice defect equilibrium, thermoluminescent trapping centers, the relationship between recombination and luminescence, the supralinearity and sensitization of the dosimetry grade of LiF and activation energy parameters.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

DOE PAGES

Lee, W. S.; Kung, Y. F.; Moritz, B.; ...

2017-03-13

Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Effects of radiation damage on the silicon lattice

NASA Technical Reports Server (NTRS)

Dumas, Katherine A.; Lowry, Lynn; Russo, O. Louis

1987-01-01

Silicon was irradiated with both proton and electron particle beams in order to investigate changes in the structural and optical properties of the lattice as a result of the radiation damage. Lattice expansions occurred when large strain fields (+0.34 percent) developed after 1- and 3-MeV proton bombardment. The strain was a factor of three less after 1-MeV electron irradiation. Average increases of approximately 22 meV in the 3.46-eV interband energy gap and 14 meV in the Lorentz broadening parameter were measured after the electron irradiation.

Nonperturbative renormalization of quark bilinear operators and B{sub K} using domain wall fermions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Aoki, Y.; Dawson, C.; Brookhaven National Laboratory, Upton, New York 11973

2008-09-01

We present a calculation of the renormalization coefficients of the quark bilinear operators and the K-K mixing parameter B{sub K}. The coefficients relating the bare lattice operators to those in the RI/MOM scheme are computed nonperturbatively and then matched perturbatively to the MS scheme. The coefficients are calculated on the RBC/UKQCD 2+1 flavor dynamical lattice configurations. Specifically we use a 16{sup 3}x32 lattice volume, the Iwasaki gauge action at {beta}=2.13 and domain wall fermions with L{sub s}=16.

Realization of non-linear coherent states by photonic lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dehdashti, Shahram, E-mail: shdehdashti@zju.edu.cn; Li, Rujiang; Chen, Hongsheng, E-mail: hansomchen@zju.edu.cn

2015-06-15

In this paper, first, by introducing Holstein-Primakoff representation of α-deformed algebra, we achieve the associated non-linear coherent states, including su(2) and su(1, 1) coherent states. Second, by using waveguide lattices with specific coupling coefficients between neighbouring channels, we generate these non-linear coherent states. In the case of positive values of α, we indicate that the Hilbert size space is finite; therefore, we construct this coherent state with finite channels of waveguide lattices. Finally, we study the field distribution behaviours of these coherent states, by using Mandel Q parameter.

Nonequilibrium lattice-driven dynamics of stripes in nickelates using time-resolved x-ray scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, W. S.; Kung, Y. F.; Moritz, B.

Here, we investigate the lattice coupling to the spin and charge orders in the striped nickelate, La 1.75 Sr 0.25 NiO 4, using time-resolved resonant x-ray scattering. Lattice-driven dynamics of both spin and charge orders are observed when the pump photon energy is tuned to that of an E u bond- stretching phonon. We present a likely scenario for the behavior of the spin and charge order parameters and its implications using a Ginzburg-Landau theory.

Two-Nucleon Systems in a Finite Volume

DOE Office of Scientific and Technical Information (OSTI.GOV)

Briceno, Raul

2014-11-01

I present the formalism and methodology for determining the nucleon-nucleon scattering parameters from the finite volume spectra obtained from lattice quantum chromodynamics calculations. Using the recently derived energy quantization conditions and the experimentally determined scattering parameters, the bound state spectra for finite volume systems with overlap with the 3S1-3D3 channel are predicted for a range of volumes. It is shown that the extractions of the infinite-volume deuteron binding energy and the low-energy scattering parameters, including the S-D mixing angle, are possible from Lattice QCD calculations of two-nucleon systems with boosts of |P| <= 2pi sqrt{3}/L in volumes with spatial extentsmore » L satisfying fm <~ L <~ 14 fm.« less

Realization of Rectangular Artificial Spin Ice and Direct Observation of High Energy Topology.

PubMed

Ribeiro, I R B; Nascimento, F S; Ferreira, S O; Moura-Melo, W A; Costa, C A R; Borme, J; Freitas, P P; Wysin, G M; de Araujo, C I L; Pereira, A R

2017-10-25

In this work, we have constructed and experimentally investigated frustrated arrays of dipoles forming two-dimensional artificial spin ices with different lattice parameters (rectangular arrays with horizontal and vertical lattice spacings denoted by a and b respectively). Arrays with three different aspect ratios γ = a/b = [Formula: see text], [Formula: see text] and [Formula: see text] are studied. Theoretical calculations of low-energy demagnetized configurations for these same parameters are also presented. Experimental data for demagnetized samples confirm most of the theoretical results. However, the highest energy topology (doubly-charged monopoles) does not emerge in our theoretical model, while they are seen in experiments for large enough γ. Our results also insinuate that the string tension connecting two magnetic monopoles in a pair vanishes in rectangular lattices with a critical ratio γ = γ c  = [Formula: see text], supporting previous theoretical predictions.

Effective Hubbard model for Helium atoms adsorbed on a graphite

NASA Astrophysics Data System (ADS)

Motoyama, Yuichi; Masaki-Kato, Akiko; Kawashima, Naoki

Helium atoms adsorbed on a graphite is a two-dimensional strongly correlated quantum system and it has been an attractive subject of research for a long time. A helium atom feels Lennard-Jones like potential (Aziz potential) from another one and corrugated potential from the graphite. Therefore, this system may be described by a hardcore Bose Hubbard model with the nearest neighbor repulsion on the triangular lattice, which is the dual lattice of the honeycomb lattice formed by carbons. A Hubbard model is easier to simulate than the original problem in continuous space, but we need to know the model parameters of the effective model, hopping constant t and interaction V. In this presentation, we will present an estimation of the model parameters from ab initio quantum Monte Carlo calculation in continuous space in addition to results of quantum Monte Carlo simulation for an obtained discrete model.

Boundary condition at a two-phase interface in the lattice Boltzmann method for the convection-diffusion equation.

PubMed

Yoshida, Hiroaki; Kobayashi, Takayuki; Hayashi, Hidemitsu; Kinjo, Tomoyuki; Washizu, Hitoshi; Fukuzawa, Kenji

2014-07-01

A boundary scheme in the lattice Boltzmann method (LBM) for the convection-diffusion equation, which correctly realizes the internal boundary condition at the interface between two phases with different transport properties, is presented. The difficulty in satisfying the continuity of flux at the interface in a transient analysis, which is inherent in the conventional LBM, is overcome by modifying the collision operator and the streaming process of the LBM. An asymptotic analysis of the scheme is carried out in order to clarify the role played by the adjustable parameters involved in the scheme. As a result, the internal boundary condition is shown to be satisfied with second-order accuracy with respect to the lattice interval, if we assign appropriate values to the adjustable parameters. In addition, two specific problems are numerically analyzed, and comparison with the analytical solutions of the problems numerically validates the proposed scheme.

Atomistic Modeling of RuAl and (RuNi) Al Alloys

NASA Technical Reports Server (NTRS)

Gargano, Pablo; Mosca, Hugo; Bozzolo, Guillermo; Noebe, Ronald D.; Gray, Hugh R. (Technical Monitor)

2002-01-01

Atomistic modeling of RuAl and RuAlNi alloys, using the BFS (Bozzolo-Ferrante-Smith) method for alloys is performed. The lattice parameter and energy of formation of B2 RuAl as a function of stoichiometry and the lattice parameter of (Ru(sub 50-x)Ni(sub x)Al(sub 50)) alloys as a function of Ni concentration are computed. BFS based Monte Carlo simulations indicate that compositions close to Ru25Ni25Al50 are single phase with no obvious evidence of a miscibility gap and separation of the individual B2 phases.

Ion beam deposition of in situ superconducting Y-Ba-Cu-O films

NASA Astrophysics Data System (ADS)

Klein, J. D.; Yen, A.; Clauson, S. L.

1990-01-01

Oriented superconducting YBa2Cu3O7 thin films were deposited on yttria-stabilized zirconia substrates by ion beam sputtering of a nonstoichiometric oxide target. The films exhibited zero-resistance critical temperatures as high as 80.5 K without post-deposition anneals. Both the deposition rate and the c lattice parameter data displayed two distinct regimes of dependence on the beam power of the ion source. Low-power sputtering yielded films with large c dimensions and low Tc's. Higher power sputtering produced a continuous decrease in the c lattice parameter and an increase in critical temperatures.

Neutron powder diffraction studies as a function of temperature of structure II hydrate formed from propane

USGS Publications Warehouse

Rawn, C.J.; Rondinone, A.J.; Chakoumakos, B.C.; Circone, S.; Stern, L.A.; Kirby, S.H.; Ishii, Y.

2003-01-01

Neutron powder diffraction data confirm that hydrate samples synthesized with propane crystallize as structure type II hydrate. The structure has been modeled using rigid-body constraints to describe C3H8 molecules located in the eight larger polyhedral cavities of a deuterated host lattice. Data were collected at 12, 40, 100, 130, 160, 190, 220, and 250 K and used to calculate the thermal expansivity from the temperature dependence of the lattice parameters. The data collected allowed for full structural refinement of atomic coordinates and the atomic-displacement parameters.

Cyclic Strain Amplitude and Heat Treatment Effects on the High Damping Behavior of INCRAMUTE Alloy under Random Vibration Loading in the 50-1000 Hz Frequency Range

DTIC Science & Technology

1986-09-01

for each mode and heat treament condition are plotted versus the average peak strain, £_) ea ^. in Figures 4.10, 4.11, and 4.12. For Mode 1 resonance...specimen reversed its relative position to the other heat treament conditions (i.e., it showed the lowest damping levels in Modes 2 and 3). However, as...LATTICE PARAMETERS FOR EACH HEAT TREATMENT CONDITION OF INCRAMUTE Heat Treament Lattice Parameter (Angstrons) AQ 3.7484 1 Hour Age 3.737864 2 Hour Age

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jena, Puru; Kandalam, Anil K.; Christian, Theresa M.

Gallium phosphide bismide (GaP1-xBix) epilayers with bismuth fractions from 0.9% to 3.2%, as calculated from lattice parameter measurements, were studied with Rutherford backscattering spectrometry (RBS) to directly measure bismuth incorporation. The total bismuth fractions found by RBS were higher than expected from the lattice parameter calculations. Furthermore, in one analyzed sample grown by molecular beam epitaxy at 300 degrees C, 55% of incorporated bismuth was found to occupy interstitial sites. We discuss implications of this high interstitial incorporation fraction and its possible relationship to x-ray diffraction and photoluminescence measurements of GaP0.99Bi0.01.

Elliptic Painlevé equations from next-nearest-neighbor translations on the E_8^{(1)} lattice

NASA Astrophysics Data System (ADS)

Joshi, Nalini; Nakazono, Nobutaka

2017-07-01

The well known elliptic discrete Painlevé equation of Sakai is constructed by a standard translation on the E_8(1) lattice, given by nearest neighbor vectors. In this paper, we give a new elliptic discrete Painlevé equation obtained by translations along next-nearest-neighbor vectors. This equation is a generic (8-parameter) version of a 2-parameter elliptic difference equation found by reduction from Adler’s partial difference equation, the so-called Q4 equation. We also provide a projective reduction of the well known equation of Sakai.

Melting of genomic DNA: Predictive modeling by nonlinear lattice dynamics

NASA Astrophysics Data System (ADS)

Theodorakopoulos, Nikos

2010-08-01

The melting behavior of long, heterogeneous DNA chains is examined within the framework of the nonlinear lattice dynamics based Peyrard-Bishop-Dauxois (PBD) model. Data for the pBR322 plasmid and the complete T7 phage have been used to obtain model fits and determine parameter dependence on salt content. Melting curves predicted for the complete fd phage and the Y1 and Y2 fragments of the ϕX174 phage without any adjustable parameters are in good agreement with experiment. The calculated probabilities for single base-pair opening are consistent with values obtained from imino proton exchange experiments.

Investigation of non-uniformity and inclusions in 6LiInSe2 utilizing laser induced breakdown spectroscopy (LIBS)

NASA Astrophysics Data System (ADS)

Wiggins, Brenden; Tupitsyn, Eugene; Bhattacharya, Pijush; Rowe, Emmanuel; Lukosi, Eric; Chvala, Ondrej; Burger, Arnold; Stowe, Ashley

2013-09-01

Impurity analysis and compositional distribution studies have been conducted on a crystal of LiInSe2, a compound semiconductor which recently has been shown to respond to ionizing radiation. IR microscopy and laser induced breakdown spectroscopy (LIBS) revealed the presence of inclusions within the crystal lattice. These precipitates were revealed to be alkali and alkaline earth elemental impurities with non-uniform spatial distribution in the crystal. LIBS compositional maps correlate the presence of these impurities with visual color differences in the crystal as well as a significant shift of the band gap. Further, LIBS revealed variation in the ratio of I-III-VI2 elemental constituents throughout the crystal. Analysis of compositional variation and impurities will aid in discerning optimal synthesis and crystal growth parameters to maximize the mobility-lifetime product and charge collection efficiency in the LiInSe2 crystal. Preliminary charge trapping calculations have also been conducted with the Monte Carlo N-particle eXtended (MCNPx) package indicating preferential trapping of holes during irradiation with thermal neutrons.

Bond and flux-disorder effects on the superconductor-insulator transition of a honeycomb array of Josephson junctions

NASA Astrophysics Data System (ADS)

Granato, Enzo

2018-05-01

We study the effects of disorder on the zero-temperature quantum phase transition of a honeycomb array of Josephson junctions in a magnetic field with an average of fo flux quantum per plaquette. Bond disorder due to spatial variations in the Josephson couplings and magnetic flux disorder due to variations in the plaquette areas are considered. The model can describe the superconductor-insulator transition in ultra-thin films with a triangular pattern of nanoholes. Path integral Monte Carlo simulations of the equivalent (2 + 1)-dimensional classical model are used to study the critical behavior and estimate the universal resistivity at the transition. The results show that bond disorder leads to a rounding of the first-order phase transition for fo = 1 / 3 to a continuous transition. For integer fo, the decrease of the critical coupling parameter with flux disorder is significantly different from that of the same model defined on a square lattice. The results are compared with recent experimental observations on nanohole thin films with geometrical disorder and external magnetic field.

Nd-ordering-driven Mn spin reorientation and magnetization reversal in the magnetostructurally coupled compound NdMn O3

NASA Astrophysics Data System (ADS)

Kumar, A.; Yusuf, S. M.; Ritter, C.

2017-07-01

A detailed neutron diffraction study on NdMn O3 infers that the low temperature transition at 15 K is due to the ordering of Nd sublattice moment with a (0 ,-Fy,0 ) type spin arrangement. Interestingly, the ordering of the Nd sublattice drives a reorientation (by 180∘) of the net ferromagnetic moment of the Mn sublattice along the b axis. Such a Mn spin reorientation from (Ax,Fy,0 ) (with an antiferromagnetic ordering temperature of 73 K) to (Ax,-Fy,0 ) at 15 K, explains the magnetization reversal phenomenon present in this perovskite compound at 15 K. Moreover at 15 K, significant crystallographic structural distortions in terms of temperature variations of lattice parameters and bond angles are found. A sign change in the temperature variation of magnetic entropy is also found at 15 K. The present study signifies the role of rare-earth (Nd) moment ordering in tuning various physical properties, such as magnetocaloric and magnetoelastic of the larger size (>0.912 Å ) R ion based R Mn O3 compounds.

Variation of Strontium (Sr) in the Ferroelectric Material Barium Strontium Titanate (Ba1-xSrxTiO3) by Co precipitation Method

NASA Astrophysics Data System (ADS)

Subarwanti, Y.; Safitri, R. D.; Supriyanto, A.; Iriani, Y.; Jamaludin, A.

2017-02-01

Barium Strontium Titanate (BST) have been made with variation strontium (Sr) 10%, 30% and 50% by co-precipitation method. This study aims to determine influence addition Sr against the crystal structure, crystallite size, lattice parameter, grain size and dielectric constant. Samples have been made by co-precipitation method and then the samples were sintered by furnace at 1100°C with holding time 4 hours. Characterization of BST use X-Ray Diffraction instrument, Scanning Electron Microscopy and Resistance Capacitance Inductance (RCL meter). Based on result obtained, the larger Sr content cause the diffraction angle shift to the right (the greater) and crystallinity increasing. But, the value of dielectric constant, crystallite size and grain size decreasing with additional Sr content. Measurement of dielectric constant (K) performed in the frequency range 1 kHz to 100 kHz and the highest value at Sr content 0.1 i.e. 258.35. The addition of Sr content 30% and 50% change the crystal structure from tetragonal to cubic which has paraelectric phase.

Effect of Jahn-Teller ion in zinc sodium sulphate hexahydrate: a case of low hyperfine coupling constant for Cu(II) ion

NASA Astrophysics Data System (ADS)

Naidu, K. C.; Shiyamala, C.; Mithira, S.; Natarajan, B.; Venkatesan, R.; Rao, P. S.

2005-06-01

Single crystal electron paramagnetic resonance (EPR) studies of Cu(II) doped zinc sodium sulphate hexahydrate are carried out from room temperature (RT) to 123 K. The RT spectra show unresolved hyperfine lines and hence angular variation studies are also carried out at 123 K to obtain spin Hamiltonian parameters. The spin Hamiltonian parameters calculated from the 123 K spectra are: g(11)=2.039, g(22)=2.232, g(33)=2.394, A(11)=5.64 mT, A(22)=4.20 mT, and A(33)=7.94 mT. The g-matrix values at RT and 123 K have matched fairly well with each other. The low hyperfine value (A(33)), obtained at 123 K, has been explained by considering considerable admixture of d(x 2-y 2) ground state with d(z 2) excited state and the delocalization of the unpaired spin density onto the ligands. The admixture coefficients of ground state wave function are: a=0.346, b=0.935, c=0.055, d=0.040, e=-0.040, where a and b correspond to admixture coefficients for d(z 2) and d(x 2-y 2), respectively. Angular variation of Cu(II) resonances in the three orthogonal axes shows that the impurity has entered a substitutional site in the host lattice in place of Zn(II). Bonding parameters, kappa=0.295, P=245.4x10(-4), alpha(2)=0.709, alpha=0.8421 and alpha'=0.6034, have also been calculated to fully characterize the EPR.

Field dependence of the vortex core size probed by scanning tunneling microscopy

DOE PAGES

Fente, A.; Herrera, E.; Guillamón, I.; ...

2016-07-29

We study the spatial distribution of the density of states (DOS) at zero bias N(r) in the mixed state of single and multigap superconductors. We provide an analytic expression for N(r) based on deGennes' relationship between DOS and the order parameter that reproduces well scanning tunneling microscopy (STM) data in several superconducting materials. In the single gap superconductor β-Bi 2 Pd, we find that N(r) is governed by a length scale ξ H =more » $$\\sqrt{Φ0/2πH}$$ which decreases in rising fields. The vortex core size $C$ ∝ (d Δ/dr| r→0) ₋1 differs from ξ H by a material dependent numerical factor. The new data on the tunneling conductance and vortex lattice of the 2H-NbSe 1.8S 0.2 show the in-plane isotropic vortices, suggesting that substitutional scattering removes the in-plane anisotropy found in the two-gap superconductor 2H-NbSe 2. We fit the tunneling conductance of 2H-NbSe 1.8S 0.2 to a two gap model and calculate the vortex core size $C$ for each band. We find that $C$ is field independent and has the same value for both bands. We also analyze the two-band superconductor 2H-NbSe 2 and find the same result. Lastly, we conclude that, independently of the magnetic field induced variation of the order parameter values in both bands, the spatial variation of the order parameter close to the vortex core is the same for all bands.« less

Field dependence of the vortex core size probed by scanning tunneling microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fente, A.; Herrera, E.; Guillamón, I.

We study the spatial distribution of the density of states (DOS) at zero bias N(r) in the mixed state of single and multigap superconductors. We provide an analytic expression for N(r) based on deGennes' relationship between DOS and the order parameter that reproduces well scanning tunneling microscopy (STM) data in several superconducting materials. In the single gap superconductor β-Bi 2 Pd, we find that N(r) is governed by a length scale ξ H =more » $$\\sqrt{Φ0/2πH}$$ which decreases in rising fields. The vortex core size $C$ ∝ (d Δ/dr| r→0) ₋1 differs from ξ H by a material dependent numerical factor. The new data on the tunneling conductance and vortex lattice of the 2H-NbSe 1.8S 0.2 show the in-plane isotropic vortices, suggesting that substitutional scattering removes the in-plane anisotropy found in the two-gap superconductor 2H-NbSe 2. We fit the tunneling conductance of 2H-NbSe 1.8S 0.2 to a two gap model and calculate the vortex core size $C$ for each band. We find that $C$ is field independent and has the same value for both bands. We also analyze the two-band superconductor 2H-NbSe 2 and find the same result. Lastly, we conclude that, independently of the magnetic field induced variation of the order parameter values in both bands, the spatial variation of the order parameter close to the vortex core is the same for all bands.« less

Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Banerjee, Tanmoy, E-mail: tbanerjee@phys.buruniv.ac.in; Paul, Bishwajit; Sarkar, B. C.

2014-03-15

We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strengthmore » the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.« less

Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system.

PubMed

Banerjee, Tanmoy; Paul, Bishwajit; Sarkar, B C

2014-03-01

We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strength the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.

Spatiotemporal dynamics of a digital phase-locked loop based coupled map lattice system

NASA Astrophysics Data System (ADS)

Banerjee, Tanmoy; Paul, Bishwajit; Sarkar, B. C.

2014-03-01

We explore the spatiotemporal dynamics of a coupled map lattice (CML) system, which is realized with a one dimensional array of locally coupled digital phase-locked loops (DPLLs). DPLL is a nonlinear feedback-controlled system widely used as an important building block of electronic communication systems. We derive the phase-error equation of the spatially extended system of coupled DPLLs, which resembles a form of the equation of a CML system. We carry out stability analysis for the synchronized homogeneous solutions using the circulant matrix formalism. It is shown through extensive numerical simulations that with the variation of nonlinearity parameter and coupling strength the system shows transitions among several generic features of spatiotemporal dynamics, viz., synchronized fixed point solution, frozen random pattern, pattern selection, spatiotemporal intermittency, and fully developed spatiotemporal chaos. We quantify the spatiotemporal dynamics using quantitative measures like average quadratic deviation and spatial correlation function. We emphasize that instead of using an idealized model of CML, which is usually employed to observe the spatiotemporal behaviors, we consider a real world physical system and establish the existence of spatiotemporal chaos and other patterns in this system. We also discuss the importance of the present study in engineering application like removal of clock-skew in parallel processors.

Defects controlling electrical and optical properties of electrodeposited Bi doped Cu2O

NASA Astrophysics Data System (ADS)

Brandt, Iuri S.; Tumelero, Milton A.; Martins, Cesar A.; Plá Cid, Cristiani C.; Faccio, Ricardo; Pasa, André A.

2018-04-01

Doping leading to low electrical resistivity in electrodeposited thin films of Cu2O is a straightforward requirement for the construction of efficient electronic and energy devices. Here, Bi (7 at. %) doped Cu2O layers were deposited electrochemically onto Si(100) single-crystal substrates from aqueous solutions containing bismuth nitrate and cupric sulfate. X-ray photoelectron spectroscopy shows that Bi ions in a Cu2O lattice have an oxidation valence of 3+ and glancing angle X-ray diffraction measurements indicated no presence of secondary phases. The reduction in the electrical resistivity from undoped to Bi-doped Cu2O is of 4 and 2 orders of magnitude for electrical measurements at 230 and 300 K, respectively. From variations in the lattice parameter and the refractive index, the electrical resistivity decrease is addressed to an increase in the density of Cu vacancies. Density functional theory (DFT) calculations supported the experimental findings. The DFT results showed that in a 6% Bi doped Cu2O cell, the formation of Cu vacancies is more favorable than in an undoped Cu2O one. Moreover, from DFT data was observed that there is an increase (decrease) of the Cu2O band gap (activation energy) for 6% Bi doping, which is consistent with the experimental results.

Comparison of structural and magnetic properties of Zn{sub x}Mg{sub 1.5-x}Mn{sub 0.5}FeO{sub 4} and MgAl{sub x}Cr{sub x}Fe{sub 2-2x}O{sub 4} spinel oxides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thummer, K. P., E-mail: kpthummer@yahoo.co.in; Tanna, A. R., E-mail: ashish.tanna@rku.ac.in; Joshi, H. H.

2016-05-23

The spinel oxides Zn{sub x}Mg{sub 1.5-x}Mn{sub 0.5}FeO{sub 4} (x = 0.0 to 0.6) and MgAl{sub x}Cr{sub x}Fe{sub 2-2x}O{sub 4} (x = 0.0 to 0.6) abbreviated as ZMMFO and MACFO respectively, were synthesized by standard ceramic processing. The compositional purity of all the specimens was checked by EDAX technique. The X-ray diffractometry was employed to determine the lattice constants and distribution of cations in the interstitial voids. The initial decrease of cell edge parameter (a) for ZMMFO up to x = 0.2 and thereafter expected rise in the ‘a’ and the initial slower rate of reduction in the lattice constant formore » MACFO are explained as basic of cation occupancy. The magnetic ordering in both systems is explained by invoking statistical canting models. The compositional variation of magneton number (n{sub B}) for ZMMFO could be very well explained by Localized canting of spin (LCS) model while Random canting of spin (RCS) model was used for MACFO system.« less

Investigations of systems ThO 2-MO 2-P 2O 5 (M=U, Ce, Zr, Pu). Solid solutions of thorium-uranium (IV) and thorium-plutonium (IV) phosphate-diphosphates

NASA Astrophysics Data System (ADS)

Dacheux, N.; Podor, R.; Brandel, V.; Genet, M.

1998-02-01

In the framework of nuclear waste management aiming at the research of a storage matrix, the chemistry of thorium phosphates has been completely re-examined. In the ThO 2-P 2O 5 system a new compound thorium phosphate-diphosphate Th 4(PO 4) 4P 2O 7 has been synthesized. The replacement of Th 4+ by a smaller cation like U 4+ and Pu 4+ in the thorium phosphate-diphosphate (TPD) lattice has been achieved. Th 4- xU x(PO 4) 4P 2O 7 and Th 4- xPu x(PO 4) 4P 2O 7 solid solutions have been synthesized through wet and dry processes with 0< x<3.0 for uranium and 0< x<1.0 for plutonium. From the variation of the unit cell parameters, an upper x value equal to 1.67 has been estimated for the thorium-plutonium (IV) phosphate-diphosphate solid solutions. Two other tetravalent cations, Ce 4+ and Zr 4+, cannot be incorporated in the TPD lattice: cerium (IV) because of its reduction into Ce (III) at high temperature, and zirconium probably because of its too small radius compared to thorium.

The effect of doping on global lattice properties of magnetite Fe{sub 3-x}Me{sub x}O{sub 4} (Me=Zn, Ti and Al)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kakol, Z.; Owoc, D.; Przewoznik, J.

2012-08-15

X-ray powder diffraction was measured in Fe{sub 3-x}Me{sub x}O{sub 4} (Me=Zn, Ti, Al; x<0.065), in T range 70-300 K to see the effect of different doping on global lattice properties. The experimental results have shown that some lattice properties (e.g., the cell volume) are dopand specific. This can be attributed to the difference in preferential sites occupation by dopants. As confirmed by EXAFS, Zn enters tetrahedral, while Ti octahedral lattice sites, differently affecting crucial octahedral iron positions in the spinel lattice. However, despite this fact, it was found that T dependence of both monoclinic angle and lattice parameters is universalmore » for studied samples above and below the Verwey transition temperature T{sub V}. So, not the iron atoms in octahedral positions individually, but interactions between them are responsible for the Verwey transition character change with doping. - Graphical abstract: A low temperature magnetite cell volume vs. dopants content. Apparently, Zn, Ti and Al atoms have different effect on the global lattice properties at individual temperatures. However, the Verwey transition reacts to dopants in a similar manner, despite the different way the octahedral iron positions are affected. Highlights: Black-Right-Pointing-Pointer We measure powder diffraction and EXAFS on Fe{sub 3-x}Me{sub x}O{sub 4}, Me=Zn, Ti, Al (x<0.065), in T range 70-300 K. Black-Right-Pointing-Pointer XRD: atom-type independent changes of lattice parameters with T. Black-Right-Pointing-Pointer EXAFS: Zn replaces Fe on tetrahedral positions, Ti on octahedral positions. Black-Right-Pointing-Pointer Thus, some secondary interactions between ordering orbitals, not the primary one driving the Verwey transition, control the transition order.« less

Ising lattices with +/-J second-nearest-neighbor interactions

NASA Astrophysics Data System (ADS)

Ramírez-Pastor, A. J.; Nieto, F.; Vogel, E. E.

1997-06-01

Second-nearest-neighbor interactions are added to the usual nearest-neighbor Ising Hamiltonian for square lattices in different ways. The starting point is a square lattice where half the nearest-neighbor interactions are ferromagnetic and the other half of the bonds are antiferromagnetic. Then, second-nearest-neighbor interactions can also be assigned randomly or in a variety of causal manners determined by the nearest-neighbor interactions. In the present paper we consider three causal and three random ways of assigning second-nearest-neighbor exchange interactions. Several ground-state properties are then calculated for each of these lattices:energy per bond ɛg, site correlation parameter pg, maximal magnetization μg, and fraction of unfrustrated bonds hg. A set of 500 samples is considered for each size N (number of spins) and array (way of distributing the N spins). The properties of the original lattices with only nearest-neighbor interactions are already known, which allows realizing the effect of the additional interactions. We also include cubic lattices to discuss the distinction between coordination number and dimensionality. Comparison with results for triangular and honeycomb lattices is done at specific points.

Is there lattice contraction in multicomponent metal oxides? Case study for GdVO4:Eu3+ nanoparticles.

PubMed

Yang, Liusai; Li, Liping; Zhao, Minglei; Fu, Chaochao; Li, Guangshe

2013-08-02

Metal oxide nanomaterials have been found to have great potential for diverse applications due to their unique relationships between structure and properties. Lattice expansion as particle size reduces was previously considered to be general for metal oxide nanomaterials. It is now a great challenge to see if lattice contraction could be induced by the size effect for metal oxide nanomaterials. ABO4 metal oxides (e.g., CaWO4, GdVO4, and CdWO4) are some of the most important functional materials with many applications, while such oxides at the nanoscale are never reported to show a lattice contraction. This work presents a first report on the variation from lattice expansion to lattice contraction by tuning the microstructures of GdVO4:Eu(3+) nanocrystals. A hydrothermal method was adopted to synthesize GdVO4:Eu(3+) nanocrystals, and then these nanoparticles were calcined at 600 ° C in air. It is found that particle size reduction led to a lattice contraction for the calcined samples, which is in contrast to the lattice expansion observed for the hydrothermally synthesized counterparts or many other metal oxide nanomaterials. In addition, the lattice symmetry of the calcined samples remained almost a constant. The results indicate that the negative surface stress was eliminated by calcination treatment, leading to a homogeneous compression process in the lattice structure of the calcined GdVO4:Eu(3+) nanocrystals. Furthermore, Eu(3+) was taken as a structural probe and a luminescence center to study the local environments pertinent to these structural changes and to optimize the photoluminescence performance.

Low-bandgap, monolithic, multi-bandgap, optoelectronic devices

DOEpatents

Wanlass, Mark W.; Carapella, Jeffrey J.

2016-01-05

Low bandgap, monolithic, multi-bandgap, optoelectronic devices (10), including PV converters, photodetectors, and LED's, have lattice-matched (LM), double-heterostructure (DH), low-bandgap GaInAs(P) subcells (22, 24) including those that are lattice-mismatched (LMM) to InP, grown on an InP substrate (26) by use of at least one graded lattice constant transition layer (20) of InAsP positioned somewhere between the InP substrate (26) and the LMM subcell(s) (22, 24). These devices are monofacial (10) or bifacial (80) and include monolithic, integrated, modules (MIMs) (190) with a plurality of voltage-matched subcell circuits (262, 264, 266, 270, 272) as well as other variations and embodiments.

Lattice dynamics and thermoelectric properties of nanocrystalline silicon-germanium alloys

DOE PAGES

Claudio, Tania; Stein, Niklas; Peterman, Nils; ...

2015-10-26

The lattice dynamics and thermoelectric properties of sintered phosphorus-doped nanostructured silicon- germanium alloys obtained by gas-phase synthesis were studied. Measurements of the density of phonon states by inelastic neutron scattering were combined with measurements of the elastic constants and the low- temperature heat capacity. A strong influence of nanostructuring and alloying on the lattice dynamics was observed. The thermoelectric transport properties of samples with different doping as well as samples sintered at different temperature were characterized between room temperature and 1000C. A peak figure of merit zT = 0:88 at 900C is observed and comparatively insensitive to the aforementioned param-more » eter variations.« less

Low-bandgap, monolithic, multi-bandgap, optoelectronic devices

DOEpatents

Wanlass, Mark W.; Carapella, Jeffrey J.

2014-07-08

Low bandgap, monolithic, multi-bandgap, optoelectronic devices (10), including PV converters, photodetectors, and LED's, have lattice-matched (LM), double-heterostructure (DH), low-bandgap GaInAs(P) subcells (22, 24) including those that are lattice-mismatched (LMM) to InP, grown on an InP substrate (26) by use of at least one graded lattice constant transition layer (20) of InAsP positioned somewhere between the InP substrate (26) and the LMM subcell(s) (22, 24). These devices are monofacial (10) or bifacial (80) and include monolithic, integrated, modules (MIMs) (190) with a plurality of voltage-matched subcell circuits (262, 264, 266, 270, 272) as well as other variations and embodiments.

The ``False Colour'' Problem

NASA Astrophysics Data System (ADS)

Serra, Jean

The emergence of new data in multidimensional function lattices is studied. A typical example is the apparition of false colours when (R,G,B) images are processed. Two lattice models are specially analysed. Firstly, one considers a mixture of total and marginal orderings where the variations of some components are governed by other ones. This constraint yields the “pilot lattices”. The second model is a cylindrical polar representation in n dimensions. In this model, data that are distributed on the unit sphere of n - 1 dimensions need to be ordered. The proposed orders, and lattices are specific to each image. They are obtained from Voronoi tesselation of the unit sphere The case of four dimensions is treated in detail and illustrated.

Low-bandgap, monolithic, multi-bandgap, optoelectronic devices

DOEpatents

Wanlass, Mark W.; Carapella, Jeffrey J.

2016-03-22

Low bandgap, monolithic, multi-bandgap, optoelectronic devices (10), including PV converters, photodetectors, and LED's, have lattice-matched (LM), double-heterostructure (DH), low-bandgap GaInAs(P) subcells (22, 24) including those that are lattice-mismatched (LMM) to InP, grown on an InP substrate (26) by use of at least one graded lattice constant transition layer (20) of InAsP positioned somewhere between the InP substrate (26) and the LMM subcell(s) (22, 24). These devices are monofacial (10) or bifacial (80) and include monolithic, integrated, modules (MIMs) (190) with a plurality of voltage-matched subcell circuits (262, 264, 266, 270, 272) as well as other variations and embodiments.

Bidirectional negative differential thermal resistance phenomenon and its physical mechanism in the Frenkel-Kontorova lattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jianqiang, Zhang; Linru, Nie, E-mail: lrnie@163.com; Chongyang, Chen

2016-07-15

Thermal conduction of the Frenkel-Kontorova (FK) lattices with interfacial coupling is investigated numerically. The results indicate that: (i) For appropriate lattice periods, as the system is symmetric, a bidirectional negative differential thermal resistance (NDTR) phenomenon will appear. If the system is asymmetric, the bidirectional NDTR is gradually converted into an unidirectional NDTR. (ii) The bidirectional NDTR phenomenon effect also depends on the period of the FK lattice as the other parameters remains unchanged. With the increment of the lattice period, the bidirectional NDTR will gradually disappear. (iii) From a stochastic dynamics point of view, thermal transport properties of the systemmore » are determined by the competition between the two types of thermal conduction: one comes from the collusion between atoms, the other is due to the elastic coupling between atoms. For the smaller lattice periods, the former type of thermal conduction occupies the dominating position and the NDTR effect will appear.« less

Systematic design of 3D auxetic lattice materials with programmable Poisson's ratio for finite strains

NASA Astrophysics Data System (ADS)

Wang, Fengwen

2018-05-01

This paper presents a systematic approach for designing 3D auxetic lattice materials, which exhibit constant negative Poisson's ratios over large strain intervals. A unit cell model mimicking tensile tests is established and based on the proposed model, the secant Poisson's ratio is defined as the negative ratio between the lateral and the longitudinal engineering strains. The optimization problem for designing a material unit cell with a target Poisson's ratio is formulated to minimize the average lateral engineering stresses under the prescribed deformations. Numerical results demonstrate that 3D auxetic lattice materials with constant Poisson's ratios can be achieved by the proposed optimization formulation and that two sets of material architectures are obtained by imposing different symmetry on the unit cell. Moreover, inspired by the topology-optimized material architecture, a subsequent shape optimization is proposed by parametrizing material architectures using super-ellipsoids. By designing two geometrical parameters, simple optimized material microstructures with different target Poisson's ratios are obtained. By interpolating these two parameters as polynomial functions of Poisson's ratios, material architectures for any Poisson's ratio in the interval of ν ∈ [ - 0.78 , 0.00 ] are explicitly presented. Numerical evaluations show that interpolated auxetic lattice materials exhibit constant Poisson's ratios in the target strain interval of [0.00, 0.20] and that 3D auxetic lattice material architectures with programmable Poisson's ratio are achievable.

Magnetic properties of checkerboard lattice: a Monte Carlo study

NASA Astrophysics Data System (ADS)

Jabar, A.; Masrour, R.; Hamedoun, M.; Benyoussef, A.

2017-12-01

The magnetic properties of ferrimagnetic mixed-spin Ising model in the checkerboard lattice are studied using Monte Carlo simulations. The variation of total magnetization and magnetic susceptibility with the crystal field has been established. We have obtained a transition from an order to a disordered phase in some critical value of the physical variables. The reduced transition temperature is obtained for different exchange interactions. The magnetic hysteresis cycles have been established. The multiples hysteresis cycle in checkerboard lattice are obtained. The multiples hysteresis cycle have been established. The ferrimagnetic mixed-spin Ising model in checkerboard lattice is very interesting from the experimental point of view. The mixed spins system have many technological applications such as in domain opto-electronics, memory, nanomedicine and nano-biological systems. The obtained results show that that crystal field induce long-range spin-spin correlations even bellow the reduced transition temperature.

Lattice-Matched Epitaxial Graphene Grown on Boron Nitride.

PubMed

Davies, Andrew; Albar, Juan D; Summerfield, Alex; Thomas, James C; Cheng, Tin S; Korolkov, Vladimir V; Stapleton, Emily; Wrigley, James; Goodey, Nathan L; Mellor, Christopher J; Khlobystov, Andrei N; Watanabe, Kenji; Taniguchi, Takashi; Foxon, C Thomas; Eaves, Laurence; Novikov, Sergei V; Beton, Peter H

2018-01-10

Lattice-matched graphene on hexagonal boron nitride is expected to lead to the formation of a band gap but requires the formation of highly strained material and has not hitherto been realized. We demonstrate that aligned, lattice-matched graphene can be grown by molecular beam epitaxy using substrate temperatures in the range 1600-1710 °C and coexists with a topologically modified moiré pattern with regions of strained graphene which have giant moiré periods up to ∼80 nm. Raman spectra reveal narrow red-shifted peaks due to isotropic strain, while the giant moiré patterns result in complex splitting of Raman peaks due to strain variations across the moiré unit cell. The lattice-matched graphene has a lower conductance than both the Frenkel-Kontorova-type domain walls and also the topological defects where they terminate. We relate these results to theoretical models of band gap formation in graphene/boron nitride heterostructures.

Frustrated Magnetism of Dipolar Molecules on a Square Optical Lattice: Prediction of a Quantum Paramagnetic Ground State

NASA Astrophysics Data System (ADS)

Zou, Haiyuan; Zhao, Erhai; Liu, W. Vincent

2017-08-01

Motivated by the experimental realization of quantum spin models of polar molecule KRb in optical lattices, we analyze the spin 1 /2 dipolar Heisenberg model with competing anisotropic, long-range exchange interactions. We show that, by tilting the orientation of dipoles using an external electric field, the dipolar spin system on square lattice comes close to a maximally frustrated region similar, but not identical, to that of the J1-J2 model. This provides a simple yet powerful route to potentially realize a quantum spin liquid without the need for a triangular or kagome lattice. The ground state phase diagrams obtained from Schwinger-boson and spin-wave theories consistently show a spin disordered region between the Néel, stripe, and spiral phase. The existence of a finite quantum paramagnetic region is further confirmed by an unbiased variational ansatz based on tensor network states and a tensor renormalization group.

Entanglement renormalization and gauge symmetry

NASA Astrophysics Data System (ADS)

Tagliacozzo, L.; Vidal, G.

2011-03-01

A lattice gauge theory is described by a redundantly large vector space that is subject to local constraints and can be regarded as the low-energy limit of an extended lattice model with a local symmetry. We propose a numerical coarse-graining scheme to produce low-energy, effective descriptions of lattice models with a local symmetry such that the local symmetry is exactly preserved during coarse-graining. Our approach results in a variational ansatz for the ground state(s) and low-energy excitations of such models and, by extension, of lattice gauge theories. This ansatz incorporates the local symmetry in its structure and exploits it to obtain a significant reduction of computational costs. We test the approach in the context of a Z2 lattice gauge theory formulated as the low-energy theory of a specific regime of the toric code with a magnetic field, for lattices with up to 16×16 sites (162×2=512 spins) on a torus. We reproduce the well-known ground-state phase diagram of the model, consisting of a deconfined and spin-polarized phases separated by a continuous quantum phase transition, and obtain accurate estimates of energy gaps, ground-state fidelities, Wilson loops, and several other quantities.

Quasi-lattice of qubits and its mesoscopic features

NASA Astrophysics Data System (ADS)

Ian, Hou; Liu, Yu-Xi

2014-03-01

In a circuit quantum electrodynamic system, both the size of superconducting qubits and the length scale of the inter-qubit spacing in a chain of such qubits are mesoscopic. As a result, the qubit-field coupling is inhomogeneous. The excitation on the qubits is described by a projection-deformation model and this set of qubits exhibit unique mesoscopic features of what we termed a quasi-lattice. A quasi-lattice in a circuit cavity has a spacing-dependent excitation spectrum. Inhomogeneous coupling giving rise to asynchronously excited qubits, the probability of multi-photon resonance on the quasi-lattice as a whole has increased. This induces simultaneous generations of GHZ-type and W-type entanglements among the qubits. Moreover, the polaritons formed by the mixing of the quasi-lattice excitation and the cavity photon has a selective spontaneous radiation. The spectrum of the radiation has a periodicity governed by the spacing and the variation of the decay rate over the spacing coincides with the cooperation of atoms predicted by Dicke model. We present the theory behinds these effects of the quasi-lattice and discuss how the spacing affects the delay and life time of a superfluorescent pulse arising from it. Supported by Univ. of Macau and FDCT Macau.

Lattice model theory of the equation of state covering the gas, liquid, and solid phases

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Tanaka, T.; Chan, E. M.; Horiguchi, T.; Foreman, J. C.

1975-01-01

The three stable states of matter and the corresponding phase transitions were obtained with a single model. Patterned after Lennard-Jones and Devonshires's theory, a simple cubic lattice model containing two fcc sublattices (alpha and beta) is adopted. The interatomic potential is taken to be the Lennard-Jones (6-12) potential. Employing the cluster variation method, the Weiss and the pair approximations on the lattice gas failed to give the correct phase diagrams. Hybrid approximations were devised to describe the lattice term in the free energy. A lattice vibration term corresponding to a free volume correction is included semi-phenomenologically. The combinations of the lattice part and the free volume part yield the three states and the proper phase diagrams. To determine the coexistence regions, the equalities of the pressure and Gibbs free energy per molecule of the coexisting phases were utilized. The ordered branch of the free energy gives rise to the solid phase while the disordered branch yields the gas and liquid phases. It is observed that the triple point and the critical point quantities, the phase diagrams and the coexistence regions plotted are in good agreement with the experimental values and graphs for argon.

Curie temperature, exchange integrals, and magneto-optical properties in off-stoichiometric bismuth iron garnet epitaxial films

NASA Astrophysics Data System (ADS)

Vertruyen, B.; Cloots, R.; Abell, J. S.; Jackson, T. J.; da Silva, R. C.; Popova, E.; Keller, N.

2008-09-01

We have studied the influence of the stoichiometry on the structural, magnetic, and magneto-optical properties of bismuth iron garnet (Bi3Fe5O12) thin films grown by pulsed laser deposition. Films with different stoichiometries have been obtained by varying the Bi/Fe ratio of the target and the oxygen pressure during deposition. Stoichiometry variations influence the Curie temperature TC by tuning the (Fe)-O-[Fe] geometry: TC increases when the lattice parameter decreases, contrary to what happens in the case of stoichiometric rare-earth iron garnets. The thermal variation of the magnetization, the Faraday rotation, and the Faraday ellipticity have been analyzed in the frame of the Néel two-sublattice magnetization model giving energies of -48K (4.1 meV), -29K (2.5 meV), and 84 K (7.3 meV) for the three magnetic exchange integrals jaa , jdd , and jad , respectively. Magneto-optical spectroscopy linked to compositional analysis by Rutherford backscattering spectroscopy shows that Bi and/or Fe deficiencies also affect the spectral variation (between 1.77 and 3.1 eV). Our results suggest that bismuth deficiency has an effect on the magneto-optical response of the tetrahedral Fe sublattice, whereas small iron deficiencies affect predominantly the magneto-optical response of the octahedral sublattice.

Spin Structures and Phase Diagrams of Extended Spatially Completely Anisotropic Triangular Lattice Antiferromagnets

NASA Astrophysics Data System (ADS)

Sakakida, Keishiro; Shimahara, Hiroshi

2017-12-01

Motivated by recently discovered organic antiferromagnets, we examine an extended triangular lattice that consists of two types of triangles of bonds with exchange coupling constants Jℓ and J'ℓ (ℓ= 1, 2, and 3), respectively. The simplified system with Jℓ = J'ℓ > 0 is the spatially completely anisotropic triangular lattice (SCATL) antiferromagnet examined previously. The extended system, which we call an extended SCATL (ESCATL), has two different spatial anisotropy parameters J3/J2 and J'3/J'2 when J1 = J'1 is assumed. We derive classical phase diagrams and spin structures. It is found that the ESCATL antiferromagnet exhibits two up-up-down-down (uudd) phases when the imbalance of the anisotropy parameters is significant, in addition to the three Néel phases that occur in the SCATL. When the model parameters vary, these collinear phases are continuously connected by the spiral-spin phase. Using the available model parameters for the organic compounds λ-(BETS)2XCl4 (X = Fe and Ga), we examine the stabilities of the spin structures of the independent π-electron system, which is considered to primarily sustain the magnetic order, where BETS represents bis(ethylenedithio)tetraselenafulvalene. It is found that one of the uudd phases has an energy close to the ground-state energy for λ-(BETS)2FeCl4. We discuss the relevance of the magnetic anion FeCl4 and the quantum fluctuation to the magnetism of these compounds. When J'3 = 0, the system is reduced to a trellis lattice antiferromagnet. The system exhibits a stripe spiral-spin phase, which comprises one-dimensional spiral-spin states stacked alternately.

Kaon BSM B -parameters using improved staggered fermions from N f = 2 + 1 unquenched QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Benjamin J.

2016-01-28

In this paper, we present results for the matrix elements of the additional ΔS = 2 operators that appear in models of physics beyond the Standard Model (BSM), expressed in terms of four BSM B -parameters. Combined with experimental results for ΔM K and ε K, these constrain the parameters of BSM models. We use improved staggered fermions, with valence hypercubic blocking transfromation (HYP)-smeared quarks and N f = 2 + 1 flavors of “asqtad” sea quarks. The configurations have been generated by the MILC Collaboration. The matching between lattice and continuum four-fermion operators and bilinears is done perturbatively at one-loop order. We use three lattice spacings for the continuum extrapolation: a ≈ 0.09 , 0.06 and 0.045 fm. Valence light-quark masses range down to ≈ mmore » $$phys\\atop{s}$$ /13 while the light sea-quark masses range down to ≈ m$$phys\\atop{s}$$ / 20 . Compared to our previous published work, we have added four additional lattice ensembles, leading to better controlled extrapolations in the lattice spacing and sea-quark masses. We report final results for two renormalization scales, μ = 2 and 3 GeV, and compare them to those obtained by other collaborations. Agreement is found for two of the four BSM B-parameters (B 2 and B$$SUSY\\atop{3}$$ ). The other two (B 4 and B 5) differ significantly from those obtained using regularization independent momentum subtraction (RI-MOM) renormalization as an intermediate scheme, but are in agreement with recent preliminary results obtained by the RBC-UKQCD Collaboration using regularization independent symmetric momentum subtraction (RI-SMOM) intermediate schemes.« less

Dynamics of a quasiparticle in the α-T₃ model: Role of pseudospin polarization and transverse magnetic field on zitterbewegung.

PubMed

Biswas, Tutul; Ghosh, Tarun Kanti

2018-01-09

We consider the $\\alpha$-$T_3$ model which provides a smooth crossover between the honeycomb lattice with pseudospin $1/2$ and the dice lattice with pseudospin $1$ through the variation of a parameter $\\alpha$. We study the dynamics of a wave packet representing a quasiparticle in the $\\alpha$-T$_3$ model with zero and finite transverse magnetic field. For zero field, it is shown that the wave packet undergoes a transient $zitterbewegung$ (ZB). Various features of ZB depending on the initial pseudospin polarization of the wave packet have been revealed. For an intermediate value of the parameter $\\alpha$ i.e. for $0<\\alpha<1$ the resulting ZB consists of two distinct frequencies when the wave packet was located initially in $rim$ site. However, the wave packet exhibits single frequency ZB for $\\alpha=0$ and $\\alpha=1$. It is also unveiled that the frequency of ZB corresponding to $\\alpha=1$ gets exactly half of that corresponding to the $\\alpha=0$ case. On the other hand, when the initial wave packet was in $hub$ site, the ZB consists of only one frequency for all values of $\\alpha$. Using stationary phase approximation we find analytical expression of velocity average which can be used to extract the associated timescale over which the transient nature of ZB persists. On the contrary the wave packet undergoes permanent ZB in presence of a transverse magnetic field. Due to the presence of large number of Landau energy levels the oscillations in ZB appear to be much more complicated. The oscillation pattern depends significantly on the initial pseudospin polarization of the wave packet. Furthermore, it is revealed that the number of the frequency components involved in ZB depends on the parameter $\\alpha$. © 2018 IOP Publishing Ltd.

Coherent Anomaly Method Calculation on the Cluster Variation Method. II.

NASA Astrophysics Data System (ADS)

Wada, Koh; Watanabe, Naotosi; Uchida, Tetsuya

The critical exponents of the bond percolation model are calculated in the D(= 2,3,…)-dimensional simple cubic lattice on the basis of Suzuki's coherent anomaly method (CAM) by making use of a series of the pair, the square-cactus and the square approximations of the cluster variation method (CVM) in the s-state Potts model. These simple approximations give reasonable values of critical exponents α, β, γ and ν in comparison with ones estimated by other methods. It is also shown that the results of the pair and the square-cactus approximations can be derived as exact results of the bond percolation model on the Bethe and the square-cactus lattice, respectively, in the presence of ghost field without recourse to the s→1 limit of the s-state Potts model.

Accurate determination of lattice parameters based on Niggli reduced cell theory by using digitized electron diffraction micrograph.

PubMed

Yang, Yi; Cai, Canying; Lin, Jianguo; Gong, Lunjun; Yang, Qibin

2017-05-01

In this paper, we used Niggli reduced cell theory to determine lattice constants of a micro/nano crystal by using electron diffraction patterns. The Niggli reduced cell method enhanced the accuracy of lattice constant measurement obviously, because the lengths and the angles of lattice vectors of a primitive cell can be measured directly on the electron micrographs instead of a double tilt holder. With the aid of digitized algorithm and least square optimization by using three digitized micrographs, a valid reciprocal Niggli reduced cell number can be obtained. Thus a reciprocal and real Bravais lattices are acquired. The results of three examples, i.e., Mg 4 Zn 7 , an unknown phase (Precipitate phase in nickel-base superalloy) and Ba 4 Ti 13 O 30 showed that the maximum errors are 1.6% for lengths and are 0.3% for angles. Copyright © 2017 Elsevier Ltd. All rights reserved.

Lattice distortions in GaN on sapphire using the CBED-HOLZ technique.

PubMed

Sridhara Rao, D V; McLaughlin, K; Kappers, M J; Humphreys, C J

2009-09-01

The convergent beam electron diffraction (CBED) methodology was developed to investigate the lattice distortions in wurtzite gallium nitride (GaN) from a single zone-axis pattern. The methodology enabled quantitative measurements of lattice distortions (alpha, beta, gamma and c) in transmission electron microscope (TEM) specimens of a GaN film grown on (0,0,0,1) sapphire by metal-organic vapour-phase epitaxy. The CBED patterns were obtained at different distances from the GaN/sapphire interface. The results show that GaN is triclinic above the interface with an increased lattice parameter c. At 0.85 microm from the interface, alpha=90 degrees , beta=8905 degrees and gamma=11966 degrees . The GaN lattice relaxes steadily back to hexagonal further away from the sapphire substrate. The GaN distortions are mainly confined to the initial stages of growth involving the growth and the coalescence of 3D GaN islands.

Convergence of the chiral expansion in two-flavor lattice QCD.

PubMed

Noaki, J; Aoki, S; Chiu, T W; Fukaya, H; Hashimoto, S; Hsieh, T H; Kaneko, T; Matsufuru, H; Onogi, T; Shintani, E; Yamada, N

2008-11-14

We test the convergence property of the chiral perturbation theory using a lattice QCD calculation of pion mass and decay constant with two dynamical quark flavors. The lattice calculation is performed using the overlap fermion formulation, which realizes exact chiral symmetry at finite lattice spacing. By comparing various expansion prescriptions, we find that the chiral expansion is well saturated at the next-to-leading order for pions lighter than approximately 450 MeV. Better convergence behavior is found, in particular, for a resummed expansion parameter xi, with which the lattice data in the pion mass region 290-750 MeV can be fitted well with the next-to-next-to-leading order formulas. We obtain the results in two-flavor QCD for the low energy constants l[over ]_{3} and l[over ]_{4} as well as the pion decay constant, the chiral condensate, and the average up and down quark mass.

Miura-type transformations for lattice equations and Lie group actions associated with Darboux-Lax representations

NASA Astrophysics Data System (ADS)

Berkeley, George; Igonin, Sergei

2016-07-01

Miura-type transformations (MTs) are an essential tool in the theory of integrable nonlinear partial differential and difference equations. We present a geometric method to construct MTs for differential-difference (lattice) equations from Darboux-Lax representations (DLRs) of such equations. The method is applicable to parameter-dependent DLRs satisfying certain conditions. We construct MTs and modified lattice equations from invariants of some Lie group actions on manifolds associated with such DLRs. Using this construction, from a given suitable DLR one can obtain many MTs of different orders. The main idea behind this method is closely related to the results of Drinfeld and Sokolov on MTs for the partial differential KdV equation. Considered examples include the Volterra, Narita-Itoh-Bogoyavlensky, Toda, and Adler-Postnikov lattices. Some of the constructed MTs and modified lattice equations seem to be new.

Spontaneous magnetization and anomalous Hall effect in an emergent Dice lattice

PubMed Central

Dutta, Omjyoti; Przysiężna, Anna; Zakrzewski, Jakub

2015-01-01

Ultracold atoms in optical lattices serve as a tool to model different physical phenomena appearing originally in condensed matter. To study magnetic phenomena one needs to engineer synthetic fields as atoms are neutral. Appropriately shaped optical potentials force atoms to mimic charged particles moving in a given field. We present the realization of artificial gauge fields for the observation of anomalous Hall effect. Two species of attractively interacting ultracold fermions are considered to be trapped in a shaken two dimensional triangular lattice. A combination of interaction induced tunneling and shaking can result in an emergent Dice lattice. In such a lattice the staggered synthetic magnetic flux appears and it can be controlled with external parameters. The obtained synthetic fields are non-Abelian. Depending on the tuning of the staggered flux we can obtain either anomalous Hall effect or its quantized version. Our results are reminiscent of Anomalous Hall conductivity in spin-orbit coupled ferromagnets. PMID:26057635

The 2-D lattice theory of Flower Constellations

NASA Astrophysics Data System (ADS)

Avendaño, Martín E.; Davis, Jeremy J.; Mortari, Daniele

2013-08-01

The 2-D lattice theory of Flower Constellations, generalizing Harmonic Flower Constellations (the symmetric subset of Flower Constellations) as well as the Walker/ Mozhaev constellations, is presented here. This theory is a new general framework to design symmetric constellations using a 2× 2 lattice matrix of integers or by its minimal representation, the Hermite normal form. From a geometrical point of view, the phasing of satellites is represented by a regular pattern (lattice) on a two-Dimensional torus. The 2-D lattice theory of Flower Constellations does not require any compatibility condition and uses a minimum set of integer parameters whose meaning are explored throughout the paper. This general minimum-parametrization framework allows us to obtain all symmetric distribution of satellites. Due to the J_2 effect this design framework is meant for circular orbits and for elliptical orbits at critical inclination, or to design elliptical constellations for the unperturbed Keplerian case.

Determination of Microstructural Parameters of Nanocrystalline Hydroxyapatite Prepared by Mechanical Alloying Method

NASA Astrophysics Data System (ADS)

Joughehdoust, Sedigheh; Manafi, Sahebali

2011-12-01

Hydroxyapatite [HA, Ca10(PO4)6(OH)2] is chemically similar to the mineral component of bones and hard tissues. HA can support bone ingrowth and osseointegration when used in orthopaedic, dental and maxillofacial applications. In this research, HA nanostructure was synthesized by mechanical alloying method. Phase development, particle size and morphology of HA were investigated by X-ray diffraction (XRD) pattern, zetasizer instrument, scanning electron microscopy (SEM), respectively. XRD pattern has been used to determination of the microstructural parameters (crystallite size, lattice parameters and crystallinity percent) by Williamson-Hall equation, Nelson-Riley method and calculating the areas under the peaks, respectively. The crystallite size and particle size of HA powders were in nanometric scales. SEM images showed that some parts of HA particles have agglomerates. The ratio of lattice parameters of synthetic hydroxyapatite (c/a = 0.73) was determined in this study is the same as natural hydroxyapatite structure.

Review of lattice results concerning low-energy particle physics

DOE PAGES

Aoki, S.; Aoki, Y.; Bernard, C.; ...

2014-09-01

We review lattice results related to pion, kaon, D- and B-meson physics with the aim of making them easily accessible to the particle physics community. More specifically, we report on the determination of the light-quark masses, the form factor f+(0), arising in semileptonic K -> pi transition at zero momentum transfer, as well as the decay constant ratio fK/fpi of decay constants and its consequences for the CKM matrix elements Vus and Vud. Furthermore, we describe the results obtained on the lattice for some of the low-energy constants of SU(2)LxSU(2)R and SU(3)LxSU(3)R Chiral Perturbation Theory and review the determination ofmore » the BK parameter of neutral kaon mixing. The inclusion of heavy-quark quantities significantly expands the FLAG scope with respect to the previous review. Therefore, for this review, we focus on D- and B-meson decay constants, form factors, and mixing parameters, since these are most relevant for the determination of CKM matrix elements and the global CKM unitarity-triangle fit. In addition we review the status of lattice determinations of the strong coupling constant alpha_s.« less

Non-local order in Mott insulators, duality and Wilson loops

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rath, Steffen Patrick, E-mail: steffen.rath@ph.tum.de; Simeth, Wolfgang; Endres, Manuel

2013-07-15

It is shown that the Mott insulating and superfluid phases of bosons in an optical lattice may be distinguished by a non-local ‘parity order parameter’ which is directly accessible via single site resolution imaging. In one dimension, the lattice Bose model is dual to a classical interface roughening problem. We use known exact results from the latter to prove that the parity order parameter exhibits long range order in the Mott insulating phase, consistent with recent experiments by Endres et al. [M. Endres, M. Cheneau, T. Fukuhara, C. Weitenberg, P. Schauß, C. Gross, L. Mazza, M.C. Bañuls, L. Pollet, I.more » Bloch, et al., Science 334 (2011) 200]. In two spatial dimensions, the parity order parameter can be expressed in terms of an equal time Wilson loop of a non-trivial U(1) gauge theory in 2+1 dimensions which exhibits a transition between a Coulomb and a confining phase. The negative logarithm of the parity order parameter obeys a perimeter law in the Mott insulator and is enhanced by a logarithmic factor in the superfluid. -- Highlights: •Number statistics of cold atoms in optical lattices show non-local correlations. •These correlations are measurable via single site resolution imaging. •Incompressible phases exhibit an area law in particle number fluctuations. •This leads to long-range parity order of Mott-insulators in one dimension. •Parity order in 2d is connected with a Wilson-loop in a lattice gauge theory.« less

Topological Fulde-Ferrell and Larkin-Ovchinnikov states in spin-orbit-coupled lattice system

NASA Astrophysics Data System (ADS)

Guo, Yao-Wu; Chen, Yan

2018-04-01

The spin-orbit coupled lattice system under Zeeman fields provides an ideal platform to realize exotic pairing states. Notable examples range from the topological superfluid/superconducting (tSC) state, which is gapped in the bulk but metallic at the edge, to the Fulde-Ferrell (FF) state (having a phase-modulated order parameter with a uniform amplitude) and the Larkin-Ovchinnikov (LO) state (having a spatially varying order parameter amplitude). Here, we show that the topological FF state with Chern number ( C = -1) (tFF1) and topological LO state with C= 2 (tLO2) can be stabilized in Rashba spin-orbit coupled lattice systems in the presence of both in-plane and out-of-plane Zeeman fields. Besides the inhomogeneous tSC states, in the presence of a weak in-plane Zeeman field, two topological BCS phases may emerge with C = -1 (tBCS1) far from half filling and C = 2 (tBCS2) near half filling. We show intriguing effects such as different spatial profiles of order parameters for FF and LO states, the topological evolution among inhomogeneous tSC states, and different non-trivial Chern numbers for the tFF1 and tLO1,2 states, which are peculiar to the lattice system. Global phase diagrams for various topological phases are presented for both half-filling and doped cases. The edge states as well as local density of states spectra are calculated for tSC states in a 2D strip.

Density functional and theoretical study of the temperature and pressure dependency of the plasmon energy of solids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Attarian Shandiz, M., E-mail: mohammad.attarianshandiz@mail.mcgill.ca; Gauvin, R.

The temperature and pressure dependency of the volume plasmon energy of solids was investigated by density functional theory calculations. The volume change of crystal is the major factor responsible for the variation of valence electron density and plasmon energy in the free electron model. Hence, to introduce the effect of temperature and pressure for the density functional theory calculations of plasmon energy, the temperature and pressure dependency of lattice parameter was used. Also, by combination of the free electron model and the equation of state based on the pseudo-spinodal approach, the temperature and pressure dependency of the plasmon energy wasmore » modeled. The suggested model is in good agreement with the results of density functional theory calculations and available experimental data for elements with the free electron behavior.« less

The effect of Ca doping on specific heat of YCoO{sub 3} cobaltate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thakur, Rasna, E-mail: rasnathakur@yahoo.com; Thakur, Rajesh K., E-mail: thakur.rajesh2009@gmail.com; Gaur, N. K., E-mail: srl-nkgaur@yahoo.co.in

2016-05-06

We have investigated the thermodynamic properties of Y{sub 1-x}Ca{sub x}CoO{sub 3} (0.0≤x≤0.1) perovskites by means of a modified rigid ion model (MRIM). The variations of specific heat at wide temperatures 1 K ≤ T ≤ 1000 K are reported. Also, the effect of lattice distortions on the elastic and thermal properties of pure and Ca doped cobaltates has been studied by an atomistic approach. Besides, we have reported bulk modulus (B), cohesive energy (ϕ), molecular force constant (f), Reststrahlen frequency (υ), Debye temperature (θ{sub D}), Gruneisen parameter (γ) and specific heat (C). It is found that the present model has a promisemore » to predict the thermodynamic properties of other perovskites as well.« less

Symplectic maps and chromatic optics in particle accelerators

DOE PAGES

Cai, Yunhai

2015-07-06

Here, we have applied the nonlinear map method to comprehensively characterize the chromatic optics in particle accelerators. Our approach is built on the foundation of symplectic transfer maps of magnetic elements. The chromatic lattice parameters can be transported from one element to another by the maps. We also introduce a Jacobian operator that provides an intrinsic linkage between the maps and the matrix with parameter dependence. The link allows us to directly apply the formulation of the linear optics to compute the chromatic lattice parameters. As an illustration, we analyze an alternating-gradient cell with nonlinear sextupoles, octupoles, and decapoles andmore » derive analytically their settings for the local chromatic compensation. Finally, the cell becomes nearly perfect up to the third-order of the momentum deviation.« less

Raman scattering from superhard rhenium diboride under high pressure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Miao; Winkler, Björn; Mao, Zhu

2014-01-06

Lattice vibrational properties of superhard rhenium diboride (ReB{sub 2}) were examined up to 8 GPa in a diamond anvil cell using Raman spectroscopy techniques. Linear pressure coefficients and mode Grüneisen parameters are obtained. Good agreement is found between the experimental and theoretical calculated Grüneisen parameters. Examination of the calculated mode Grüneisen parameters reveals that both B-B and Re-B covalent bonds play a dominant role in supporting the applied load under pressure. A comparison of vibrations parallel and perpendicular to the c-axis indicates that bonds along the c-axis tend to take greater loads. Our results agree with observations of elastic lattice anisotropymore » obtained from both in situ X-ray diffraction measurements and ultrasonic resonance spectra.« less

Influence of anisotropic dipolar interaction on the spin dynamics of Ni80Fe20 nanodot arrays arranged in honeycomb and octagonal lattices

NASA Astrophysics Data System (ADS)

Mondal, Sucheta; Barman, Saswati; Choudhury, Samiran; Otani, Yoshichika; Barman, Anjan

2018-07-01

Ultrafast spin dynamics in ferromagnetic nanodot arrays with dot diameter 100 nm and thickness 20 nm arranged in honeycomb and octagonal lattice symmetries are studied to explore the tunability of the collective magnetization dynamics. By varying the inter-dot separation between 30 nm and 300 nm drastic variation in the precessional dynamics from strongly collective to completely isolated regime has been observed by using all-optical time-resolved magneto-optical Kerr microscope. Micromagnetic simulation is exploited to gain insights about the resonant mode profiles and magnetic coupling between the nanodots. A significant spectral and spatial variation in the resonant mode with increasing dipolar interaction is demonstrated with increasing inter-dot separation. The spins driven by effective field inside single nanodots are prone to precess independently, generating two self-standing centre and edge modes in the array that are influenced by the relative orientation between the inter-dot coupling direction and bias magnetic field. The anisotropic behavior of dipolar field is rigorously investigated here. Splitting of the centre mode in case of octagonal lattice is experimentally observed here as a consequence of the anisotropic dipolar field between the nanodot pairs coupled horizontally and vertically, which is not found in the honeycomb lattice. In addition, proper understanding of the modification of dynamic mode profile by neighboring dipolar interaction built up here, is imperative for further control of the dynamic dipolar interaction and the corresponding collective excitation in magnonic crystals. The usage of nanodot lattices with complex basis structures can be advantageous for the designing of high density magnetic recording media, spin-wave filter and logic devices.

Non-convergent ordering and displacive phase transition in pigeonite: in situ HT XRD study

NASA Astrophysics Data System (ADS)

Cámara, F.; Carpenter, M. A.; Domeneghetti, M. C.; Tazzoli, V.

A natural Ca-rich pigeonite (En47Fs43Wo10), free of augite exsolution products, was studied by in situ high-temperature single-crystal X-ray diffraction. The sample, monoclinic P21/c (a=9.719(7) Å, b=8.947(9) Å, c=5.251(3) Å, β=108.49(5), V=433.0(6) Å3), was annealed up to 1000 °C to induce a phase transition from P21/c to C2/c symmetry. Complete single-crystal X-ray diffraction data collections were carried out in situ at 650, 750, 850 and 950 °C after the crystal had reached equilibrium for the Fe-Mg intracrystalline exchange reaction at each temperature. The variation, with increasing temperature, of lattice parameters, of intensity of hkl reflections with h + k=2n + 1 (which vanish at high temperature) and of some geometrical parameters from structure refinement, showed that the displacive phase transition P21/cC2/c was continuous in character. This contrasts with the first-order character for the HT phase transition in pigeonite containing significantly less calcium.

First-principles study of intermetallic phase stability in the ternary Ti-Al-Nb alloy system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Asta, M.; Ormeci, A.; Wills, J.M.

The stability of bcc-based phases in the Ti-Al-Nb alloy system has been studied from first-principles using a combination of ab-initio total energy and cluster variation method (CVM) calculations. Total energies have been computed for 18 binary and ternary bcc superstructures in order to determine low temperature ordering tendencies. From the results of these calculations a set of effective cluster interaction parameters have been derived. These interaction parameters are required input for CVM computations of alloy thermodynamic properties. The CVM has been used to study the effect of composition on finite-temperature ordering tendencies and site preferences for bcc-based phases. Strong orderingmore » tendencies are observed for binary Nb-Al and Ti-Al bcc phases as well as for ternary alloys with compositions near Ti{sub 2}AlNb. For selected superstructures we have also analyzed structural stabilities with respect to tetragonal distortions which transform the bcc into an fcc lattice. Instabilities with respect to such distortions are found to exist for binary but not ternary bcc compounds.« less

Elastic properties, thermal stability, and thermodynamic parameters of MoAlB

NASA Astrophysics Data System (ADS)

Kota, Sankalp; Agne, Matthias; Zapata-Solvas, Eugenio; Dezellus, Olivier; Lopez, Diego; Gardiola, Bruno; Radovic, Miladin; Barsoum, Michel W.

2017-04-01

MoAlB is the first and, so far, the only transition-metal boride that forms alumina when heated in air and is thus potentially useful for high-temperature applications. Herein, the thermal stability in argon and vacuum atmospheres and the thermodynamic parameters of bulk polycrystalline MoAlB were investigated experimentally. At temperatures above 1708 K, in vacuum and inert atmospheres, this compound incongruently melts into the binary MoB and liquid aluminum metal as confirmed by differential thermal analysis, quenching experiments, x-ray diffraction, and scanning electron microscopy. Making use of that information together with heat-capacity measurements in the 4-1000-K temperature range—successfully modeled as the sum of lattice, electronic, and dilation contributions—the standard enthalpy, entropy, and free energy of formation are computed and reported for the full temperature range. The standard enthalpy of formation of MoAlB at 298 K was found to be -132 ±3.2 kJ/mol. Lastly, the thermal conductivity values are computed and modeled using a variation of the Slack model in the 300-1600-K temperature range.

Kondo length in bosonic lattices

NASA Astrophysics Data System (ADS)

Giuliano, Domenico; Sodano, Pasquale; Trombettoni, Andrea

2017-09-01

Motivated by the fact that the low-energy properties of the Kondo model can be effectively simulated in spin chains, we study the realization of the effect with bond impurities in ultracold bosonic lattices at half filling. After presenting a discussion of the effective theory and of the mapping of the bosonic chain onto a lattice spin Hamiltonian, we provide estimates for the Kondo length as a function of the parameters of the bosonic model. We point out that the Kondo length can be extracted from the integrated real-space correlation functions, which are experimentally accessible quantities in experiments with cold atoms.

NΩ interaction from two approaches in lattice QCD

NASA Astrophysics Data System (ADS)

Etminan, Faisal; Firoozabadi, Mohammad Mehdi

2014-10-01

We compare the standard finite volume method by Lüscher with the potential method by HAL QCD collaboration, by calculating the ground state energy of N(nucleon)-Ω(Omega) system in 5 S2 channel. We employ 2+1 flavor full QCD configurations on a (1.9 fm)3×3.8 fm lattice at the lattice spacing a≃0.12 fm, whose ud(s) quark mass corresponds to mπ = 875(1) (mK = 916(1)) MeV. We have found that both methods give reasonably consistent results that there is one NΩ bound state at this parameter.

Numerical Inverse Scattering for the Toda Lattice

NASA Astrophysics Data System (ADS)

Bilman, Deniz; Trogdon, Thomas

2017-06-01

We present a method to compute the inverse scattering transform (IST) for the famed Toda lattice by solving the associated Riemann-Hilbert (RH) problem numerically. Deformations for the RH problem are incorporated so that the IST can be evaluated in O(1) operations for arbitrary points in the ( n, t)-domain, including short- and long-time regimes. No time-stepping is required to compute the solution because ( n, t) appear as parameters in the associated RH problem. The solution of the Toda lattice is computed in long-time asymptotic regions where the asymptotics are not known rigorously.

Investigation of the Surface Stress in SiC and Diamond Nanocrystals by In-situ High Pressure Powder Diffraction Technique

NASA Technical Reports Server (NTRS)

Palosz, B.; Stelmakh, S.; Grzanka, E.; Gierlotka, S.; Zhao, Y.; Palosz, W.

2003-01-01

The real atomic structure of nanocrystals determines key properties of the materials. For such materials the serious experimental problem lies in obtaining sufficiently accurate measurements of the structural parameters of the crystals, since very small crystals constitute rather a two-phase than a uniform crystallographic phase system. As a result, elastic properties of nanograins may be expected to reflect a dual nature of their structure, with a corresponding set of different elastic property parameters. We studied those properties by in-situ high-pressure powder diffraction technique. For nanocrystalline, even one-phase materials such measurements are particularly difficult to make since determination of the lattice parameters of very small crystals presents a challenge due to inherent limitations of standard elaboration of powder diffractograms. In this investigation we used our methodology of the structural analysis, the 'apparent lattice parameter' (alp) concept. The methodology allowed us to avoid the traps (if applied to nanocrystals) of standard powder diffraction evaluation techniques. The experiments were performed for nanocrystalline Sic and GaN powders using synchrotron sources. We applied both hydrostatic and isostatic pressures in the range of up to 40 GPa. Elastic properties of the samples were examined based on the measurements of a change of the lattice parameters with pressure. The results show a dual nature of the mechanical properties (compressibilities) of the materials, indicating a complex, core-shell structure of the grains.

Influence of internal electric fields on bonding and properties of impurities in insulators: Mn2+ in LiBaF3 and normal perovskites

NASA Astrophysics Data System (ADS)

Trueba, A.; García-Lastra, J. M.; Barriuso, M. T.; Aramburu, J. A.; Moreno, M.

2008-08-01

Although in LiBaF3:Mn2+ the impurity replaces Li+ thus forming octahedral MnF64- units the experimental hyperfine and anisotropic superhyperfine constants and the energies of d-d optical transitions do not fit into the pattern observed for Mn2+ -doped normal perovskite lattices. Seeking to look into this relevant issue first-principles calculations in the framework of the density-functional theory have been carried out for MnF64- complexes embedded in both KMgF3 and LiBaF3 host lattices which display normal and inverted perovskite structures respectively. The present calculations lead to a value of the equilibrium Mn2+-F- distance, RI , which is the same for both host lattices within 0.015Å . Despite this fact and in agreement with experimental data the calculated values of both the anisotropic superhyperfine constant, Ap , and the cubic-field splitting parameter, 10Dq, for LiBaF3:Mn2+ are found to be higher than those for KMgF3:Mn2+ while Racah parameters are a bit higher for the latter case. All these results, and also the 3% reduction undergone by the hyperfine constant on passing from KMgF3:Mn2+ to LiBaF3:Mn2+ are shown to be connected with a parallel increase in the covalency. These surprising results, which cannot be ascribed to a different RI value, are shown to arise from the internal electric field, ER , due to all lattice ions lying outside the MnF64- complex. Although, according to symmetry, ER is null at Mn2+ site this is shown to be not true in the neighborhood of ligands for the LiBaF3 host lattice. The quite different shape of ER in normal and inverted perovskite lattices is shown to be already understood considering only the first two shells surrounding the MnF64- complex. The present results demonstrate that the traditional ligand field theory fails to understand the changes undergone by optical and magnetic parameters of a complex when a host lattice is replaced by another one which is not isomorphous. The relevance of present conclusions for understanding the color of Cr3+ -based gemstones is also underlined.

Is there lattice contraction in multicomponent metal oxides? Case study for GdVO4:Eu3+ nanoparticles

NASA Astrophysics Data System (ADS)

Yang, Liusai; Li, Liping; Zhao, Minglei; Fu, Chaochao; Li, Guangshe

2013-08-01

Metal oxide nanomaterials have been found to have great potential for diverse applications due to their unique relationships between structure and properties. Lattice expansion as particle size reduces was previously considered to be general for metal oxide nanomaterials. It is now a great challenge to see if lattice contraction could be induced by the size effect for metal oxide nanomaterials. ABO4 metal oxides (e.g., CaWO4, GdVO4, and CdWO4) are some of the most important functional materials with many applications, while such oxides at the nanoscale are never reported to show a lattice contraction. This work presents a first report on the variation from lattice expansion to lattice contraction by tuning the microstructures of GdVO4:Eu3+ nanocrystals. A hydrothermal method was adopted to synthesize GdVO4:Eu3+ nanocrystals, and then these nanoparticles were calcined at 600 ° C in air. It is found that particle size reduction led to a lattice contraction for the calcined samples, which is in contrast to the lattice expansion observed for the hydrothermally synthesized counterparts or many other metal oxide nanomaterials. In addition, the lattice symmetry of the calcined samples remained almost a constant. The results indicate that the negative surface stress was eliminated by calcination treatment, leading to a homogeneous compression process in the lattice structure of the calcined GdVO4:Eu3+ nanocrystals. Furthermore, Eu3+ was taken as a structural probe and a luminescence center to study the local environments pertinent to these structural changes and to optimize the photoluminescence performance.

Does chaos assist localization or delocalization?

PubMed

Tan, Jintao; Lu, Gengbiao; Luo, Yunrong; Hai, Wenhua

2014-12-01

We aim at a long-standing contradiction between chaos-assisted tunneling and chaos-related localization study quantum transport of a single particle held in an amplitude-modulated and tilted optical lattice. We find some near-resonant regions crossing chaotic and regular regions in the parameter space, and demonstrate that chaos can heighten velocity of delocalization in the chaos-resonance overlapping regions, while chaos may aid localization in the other chaotic regions. The degree of localization enhances with increasing the distance between parameter points and near-resonant regions. The results could be useful for experimentally manipulating chaos-assisted transport of single particles in optical or solid-state lattices.

Tunable Holstein model with cold polar molecules

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herrera, Felipe; Krems, Roman V.

2011-11-15

We show that an ensemble of polar molecules trapped in an optical lattice can be considered as a controllable open quantum system. The coupling between collective rotational excitations and the motion of the molecules in the lattice potential can be controlled by varying the strength and orientation of an external dc electric field as well as the intensity of the trapping laser. The system can be described by a generalized Holstein Hamiltonian with tunable parameters and can be used as a quantum simulator of excitation energy transfer and polaron phenomena. We show that the character of excitation energy transfer canmore » be modified by tuning experimental parameters.« less

Effect of the Chemical State of the Surface on the Relaxation of the Surface Shell Atoms in SiC and GaN Nanocrystals

NASA Technical Reports Server (NTRS)

Palosz, B.; Grzanka, E.; Stelmakh, S.; Pielaszek, R.; Bismayer, U.; Weber, H. P.; Janik, J. F.; Palosz, W.; Curreri, Peter A. (Technical Monitor)

2002-01-01

The effect of the chemical state of the surface of nanoparticles on the relaxation in the near-surface layer was examined using the concept of the apparent lattice parameter (alp) determined for different diffraction vectors Q. The apparent lattice parameter is a lattice parameter determined either from an individual Bragg reflection, or from a selected region of the diffraction pattern. At low diffraction vectors the Bragg peak positions are affected mainly by the structure of the near-surface layer, while at high Q-values only the interior of the nano-grain contributes to the diffraction pattern. Following the measurements on raw (as prepared) powders we investigated powders cleaned by annealing at 400C under vacuum, and the same powders wetted with water. Theoretical alp-Q plots showed that the structure of the surface layer depends on the sample treatment. Semi-quantitative analysis based on the comparison of the experimental and theoretical alp-Q plots was performed. Theoretical alp-Q relations were obtained from the diffraction patterns calculated for models of nanocrystals with a strained surface layer using the Debye functions.

Thermodynamic properties of PbTe, PbSe, and PbS: a first-principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yi; Ke, Xuezhi; Chen, Changfeng

2009-01-01

The recent discovery of novel lead chalcogenide-based thermoelectric materials has attracted great interest. These materials exhibit low thermal conductivity which is closely related to their lattice dynamics and thermodynamic properties. In this paper, we report a systematic study of electronic structures and lattice dynamics of the lead chalcogenides PbX (X=Te, Se, S) using first-principles density functional theory calculations and a direct force-constant method. We calculate the struc- tural parameters, elastic moduli, electronic band structures, dielectric constants, and Born effective charges. Moreover, we determine phonon dispersions, phonon density of states, and phonon softening modes in these materials. Based on the resultsmore » of these calculations, we further employ quasihar- monic approximation to calculate the heat capacity, internal energy, and vibrational entropy. The obtained results are in good agreement with experimental data. Lattice thermal conductivities are evaluated in terms of the Gruneisen parameters. The mode Gruneisen parameters are calculated to explain the anharmonicity in these materials. The effect of the spin-orbit interaction is found to be negligible in determining the thermodynamic properties of PbTe, PbSe, and PbS.« less

All optical detection of picosecond spin-wave dynamics in 2D annular antidot lattice

NASA Astrophysics Data System (ADS)

Porwal, Nikita; Mondal, Sucheta; Choudhury, Samiran; De, Anulekha; Sinha, Jaivardhan; Barman, Anjan; Datta, Prasanta Kumar

2018-02-01

Novel magnetic structures with precisely controlled dimensions and shapes at the nanoscale have potential applications in spin logic, spintronics and other spin-based communication devices. We report the fabrication of 2D bi-structure magnonic crystal in the form of embedded nanodots in a periodic Ni80Fe20 antidot lattice structure (annular antidot) by focused ion-beam lithography. The spin-wave spectra of the annular antidot sample, studied for the first time by a time-resolved magneto-optic Kerr effect microscopy show a remarkable variation with bias field, which is important for the above device applications. The optically induced spin-wave spectra show multiple modes in the frequency range 14.7 GHz-3.5 GHz due to collective interactions between the dots and antidots as well as the annular elements within the whole array. Numerical simulations qualitatively reproduce the experimental results, and simulated mode profiles reveal the spatial distribution of the spin-wave modes and internal magnetic fields responsible for these observations. It is observed that the internal field strength increases by about 200 Oe inside each dot embedded within the hole of annular antidot lattice as compared to pure antidot lattice and pure dot lattice. The stray field for the annular antidot lattice is found to be significant (0.8 kOe) as opposed to the negligible values of the same for the pure dot lattice and pure antidot lattice. Our findings open up new possibilities for development of novel artificial crystals.

Size and habit evolution of PETN crystals - a lattice Monte Carlo study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zepeda-Ruiz, L A; Maiti, A; Gee, R

2006-02-28

Starting from an accurate inter-atomic potential we develop a simple scheme of generating an ''on-lattice'' molecular potential of short range, which is then incorporated into a lattice Monte Carlo code for simulating size and shape evolution of nanocrystallites. As a specific example, we test such a procedure on the morphological evolution of a molecular crystal of interest to us, e.g., Pentaerythritol Tetranitrate, or PETN, and obtain realistic facetted structures in excellent agreement with experimental morphologies. We investigate several interesting effects including, the evolution of the initial shape of a ''seed'' to an equilibrium configuration, and the variation of growth morphologymore » as a function of the rate of particle addition relative to diffusion.« less

CARRIER-LATTICE RELAXATION FOR BROADENING EPR LINEWIDTH IN Nd0.55Sr0.45MnO3

NASA Astrophysics Data System (ADS)

Fan, Jiyu; Zhang, Xiyuan; Tong, Wei; Zhang, Lei; Zhang, Weichun; Zhu, Yan; Shi, Yangguang; Hu, Dazhi; Hong, Bo; Ying, Yao; Ling, Langsheng; Pi, Li; Zhang, Yuheng

2013-12-01

In this paper, we report the electron paramagnetic resonance (EPR) study of perovskite manganite Nd0.55Sr0.45MnO3. Experimental data reveal that the EPR linewidth broadens with a quasilinear manner up to 480 K. The broadening of the EPR linewidth can be understood in terms of the shortening of carrier-lattice relaxation time due to the occurrence of strong carrier-phonon interactions. Two same activation energies obtained respectively from the temperature dependence of EPR intensity and resistivity indicate that the linewidth variation is correlated to the small polaron hopping. Therefore, the carrier-lattice coupling play a major role for deciding its magnetism in the present system.

Equivalence classes of Fibonacci lattices and their similarity properties

NASA Astrophysics Data System (ADS)

Lo Gullo, N.; Vittadello, L.; Bazzan, M.; Dell'Anna, L.

2016-08-01

We investigate, theoretically and experimentally, the properties of Fibonacci lattices with arbitrary spacings. Different from periodic structures, the reciprocal lattice and the dynamical properties of Fibonacci lattices depend strongly on the lengths of their lattice parameters, even if the sequence of long and short segment, the Fibonacci string, is the same. In this work we show that by exploiting a self-similarity property of Fibonacci strings under a suitable composition rule, it is possible to define equivalence classes of Fibonacci lattices. We show that the diffraction patterns generated by Fibonacci lattices belonging to the same equivalence class can be rescaled to a common pattern of strong diffraction peaks thus giving to this classification a precise meaning. Furthermore we show that, through the gap labeling theorem, gaps in the energy spectra of Fibonacci crystals belonging to the same class can be labeled by the same momenta (up to a proper rescaling) and that the larger gaps correspond to the strong peaks of the diffraction spectra. This observation makes the definition of equivalence classes meaningful also for the spectral and therefore dynamical and thermodynamical properties of quasicrystals. Our results apply to the more general class of quasiperiodic lattices for which similarity under a suitable deflation rule is in order.

Array of nanoparticles coupling with quantum-dot: Lattice plasmon quantum features

NASA Astrophysics Data System (ADS)

Salmanogli, Ahmad; Gecim, H. Selcuk

2018-06-01

In this study, we analyze the interaction of lattice plasmon with quantum-dot in order to mainly examine the quantum features of the lattice plasmon containing the photonic/plasmonic properties. Despite optical properties of the localized plasmon, the lattice plasmon severely depends on the array geometry, which may influence its quantum features such as uncertainty and the second-order correlation function. To investigate this interaction, we consider a closed system containing an array of the plasmonic nanoparticles and quantum-dot. We analyze this system with full quantum theory by which the array electric far field is quantized and the strength coupling of the quantum-dot array is analytically calculated. Moreover, the system's dynamics are evaluated and studied via the Heisenberg-Langevin equations to attain the system optical modes. We also analytically examine the Purcell factor, which shows the effect of the lattice plasmon on the quantum-dot spontaneous emission. Finally, the lattice plasmon uncertainty and its time evolution of the second-order correlation function at different spatial points are examined. These parameters are dramatically affected by the retarded field effect of the array nanoparticles. We found a severe quantum fluctuation at points where the lattice plasmon occurs, suggesting that the lattice plasmon photons are correlated.

Legless locomotion in lattices

NASA Astrophysics Data System (ADS)

Schiebel, Perrin; Dai, Jin; Gong, Chaohui; Serrano, Miguel M.; Mendelson, Joseph R., III; Choset, Howie; Goldman, Daniel I.

2015-03-01

By propagating waves from head to tail, limbless organisms like snakes can traverse terrain composed of rocks, foliage, soil and sand. Previous research elucidated how rigid obstacles influence snake locomotion by studying a model terrain-symmetric lattices of pegs placed in hard ground. We want to understand how different substrate-body interaction modes affect performance in desert-adapted snakes during transit of substrates composed of both rigid obstacles and granular media (GM). We tested Chionactis occipitalis, the Mojave shovel-nosed snake, in two laboratory treatments: lattices of 0 . 64 cm diameter obstacles arrayed on both a hard, slick substrate and in a GM of ~ 0 . 3 mm diameter glass particles. For all lattice spacings, d, speed through the hard ground lattices was less than that in GM lattices. However, maximal undulation efficiencies ηu (number of body lengths advanced per undulation cycle) in both treatments were comparable when d was intermediate. For other d, ηu was lower than this maximum in hard ground lattices, while on GM, ηu was insensitive to d. To systematically explore such locomotion, we tested a physical robot model of the snake; performance depended sensitively on base substrate, d and body wave parameters.

Mineralogy of Mare Serenitatis on the near side of the Moon based on Chandrayaan-1 Moon Mineralogy Mapper (M3) observations

NASA Astrophysics Data System (ADS)

Kaur, Prabhjot; Bhattacharya, Satadru; Chauhan, Prakash; Ajai; Kiran Kumar, A. S.

2013-01-01

Spectral analysis of Mare Serenitatis has been carried out using Chandrayaan-1 Moon Mineralogy Mapper (M3) data in order to map the compositional diversity of the basaltic units that exist in the basin. Mare Serenitatis is characterized by multiple basaltic flows of different ages indicating a prolonged volcanism subsequent to the basin formation event. Reflectance spectra of fresh craters from the Mare Serenitatis have been analyzed to study the nature and location of the spectral absorption features around 1- and 2-μm respectively, arising due to the electronic charge transition of Fe2+ in the crystal lattice of pyroxenes and/or olivine. Chandrayaan-1 M3 data have been utilized to obtain an Integrated Band Depth (IBD) mosaic of the Serenitatis basin. Based on the spectral variations observed in the IBD mosaic, 13 spectral units have been mapped in the Mare Serenitatis. In the present study, we have also derived spectral band parameters, namely, band center, band strength, band area and band area ratio from the M3 data to study the mineralogical and compositional variations amongst the basaltic units of the studied basin. On the basis of spectral band parameter analysis, the pyroxene compositions of the basaltic units have been determined, which vary from low to intermediate end of the high-Ca pyroxene and probably represent a sub-calcic to calcic augite compositional range. Detailed spectral analyses reveal little variations in the mafic mineralogy of the mare basalts in terms of pyroxene chemistry. The uniformity in pyroxene composition across the basaltic units of Mare Serenitatis, therefore, suggest a probably stable basaltic source region, which might not have experienced large-scale fractionation during the prolonged volcanism that resulted in filling of the large Serenitatis basin.

Quantum search algorithms on a regular lattice

NASA Astrophysics Data System (ADS)

Hein, Birgit; Tanner, Gregor

2010-07-01

Quantum algorithms for searching for one or more marked items on a d-dimensional lattice provide an extension of Grover’s search algorithm including a spatial component. We demonstrate that these lattice search algorithms can be viewed in terms of the level dynamics near an avoided crossing of a one-parameter family of quantum random walks. We give approximations for both the level splitting at the avoided crossing and the effectively two-dimensional subspace of the full Hilbert space spanning the level crossing. This makes it possible to give the leading order behavior for the search time and the localization probability in the limit of large lattice size including the leading order coefficients. For d=2 and d=3, these coefficients are calculated explicitly. Closed form expressions are given for higher dimensions.

Cooperation of a Dissatisfied Adaptive Prisoner's Dilemma in Spatial Structures

NASA Astrophysics Data System (ADS)

Zhang, Wen; Li, Yao-Sheng; Du, Peng; Xu, Chen

2013-10-01

We study the cooperative behavior of a dissatisfied adaptive prisoner's dilemma via a pair updating rule. We compare two kinds of relationship among the competing agents, one is the well-mixed population and the other is the two-dimensional square lattice. It is found that the cooperation emerges in both the cases and the frequency of cooperation is enhanced in the square lattice. Though it is impossible for the cooperators to have a higher average payoff than that of the defectors in the well-mixed case, the cooperators in the spatial square lattice could have higher average payoffs in certain regions of the game parameters. We theoretically analyze the well-mixed case exactly and the square lattice by pair approximation. The theoretic results are in agreement with the simulation data.

A comparative structural study of wet and dried ettringite

DOE Office of Scientific and Technical Information (OSTI.GOV)

Renaudin, G.; CNRS, UMR 6002, LMI, F-63177 Aubiere; Filinchuk, Y.

2010-03-15

Two different techniques were used to compare structural characteristics of 'wet' ettringite (stored in the synthesis mother liquid) and 'dried' ettringite (dried to 35% relative humidity over saturated CaCl{sub 2} solution). Lattice parameters and the water content in the channel region of the structure (site occupancy factor of the water molecule not bonded to cations) as well as microstructure parameters (size and strain) were determined from a Rietveld refinement on synchrotron powder diffraction data. Local environment of sulphate anions and of the hydrogen bonding network was characterized by Raman spectroscopy. Both techniques led to the same conclusion: the 'wet' ettringitemore » sample immersed in the mother solution from the synthesis presents similar structural features as ettringite dried to 35% relative humidity. An increase of the a lattice parameter combined with a decrease of the c lattice parameter occurs on drying. The amount of structural water, the point symmetry of sulphate and the hydrogen bond network are unchanged when passing from the wet to the dried ettringite powder. Ettringite does not form a high-hydrate polymorph in equilibrium with alkaline solution, in contrast to the AFm phases that lose water molecules on drying. According to these results we conclude that ettringite precipitated in aqueous solution at the early hydration stages is of the same chemical composition as ettringite present in the hardening concrete.« less

Radial carpet beams: A class of nondiffracting, accelerating, and self-healing beams

NASA Astrophysics Data System (ADS)

Rasouli, Saifollah; Khazaei, Ali Mohammad; Hebri, Davud

2018-03-01

Self-accelerating shape-invariant beams are attracting major attention, presenting applications in many areas such as laser manipulation and patterning, light-sheet microscopy, and plasma channels. Moreover, optical lattices are offering many applications, including quantum computation, quantum phase transition, spin-exchange interaction, and realization of magnetic fields. We report observation of a class of accelerating and self-healing beams which covers the features required by all the aforementioned applications. These beams are accelerating, shape invariant, and self-healing for more than several tens of meters, have numerous phase anomalies and unprecedented patterns, and can be feasibly tuned. Diffraction of a plane wave from radial phase gratings generates such beams, and due to their beauty and structural complexity we have called them "carpet" beams. By tuning the value of phase variations over the grating, the resulting carpet patterns are converted into two-dimensional optical lattices with polar symmetry. Furthermore, the number of spokes in the radial grating, phase variation amplitude, and wavelength of the impinging light beam can also be adjusted to obtain additional features. We believe that radial carpet beams and lattices might find more applications in optical micromanipulation, optical lithography, super-resolution imaging, lighting design, optical communication through atmosphere, etc.

Techniques for transparent lattice measurement and correction

NASA Astrophysics Data System (ADS)

Cheng, Weixing; Li, Yongjun; Ha, Kiman

2017-07-01

A novel method has been successfully demonstrated at NSLS-II to characterize the lattice parameters with gated BPM turn-by-turn (TbT) capability. This method can be used at high current operation. Conventional lattice characterization and tuning are carried out at low current in dedicated machine studies which include beam-based measurement/correction of orbit, tune, dispersion, beta-beat, phase advance, coupling etc. At the NSLS-II storage ring, we observed lattice drifting during beam accumulation in user operation. Coupling and lifetime change while insertion device (ID) gaps are moved. With the new method, dynamical lattice correction is possible to achieve reliable and productive operations. A bunch-by-bunch feedback system excites a small fraction (∼1%) of bunches and gated BPMs are aligned to see those bunch motions. The gated TbT position data are used to characterize the lattice hence correction can be applied. As there are ∼1% of total charges disturbed for a short period of time (several ms), this method is transparent to general user operation. We demonstrated the effectiveness of these tools during high current user operation.

Chaotic Fluid Mixing in Crystalline Sphere Arrays

NASA Astrophysics Data System (ADS)

Turuban, R.; Lester, D. R.; Le Borgne, T.; Méheust, Y.

2017-12-01

We study the Lagrangian dynamics of steady 3D Stokes flow over simple cubic (SC) and body-centered cubic (BCC) lattices of close-packed spheres, and uncover the mechanisms governing chaotic mixing. Due to the cusp-shaped sphere contacts, the topology of the skin friction field is fundamentally different to that of continuous (non-granular) media (e.g. open pore networks), with significant implications for fluid mixing. Weak symmetry breaking of the flow orientation with respect to the lattice symmetries imparts a transition from regular to strong chaotic mixing in the BCC lattice, whereas the SC lattice only exhibits weak mixing. Whilst the SC and BCC lattices share the same symmetry point group, these differences are explained in terms of their space groups, and we find that a glide symmetry of the BCC lattice generates chaotic mixing. These insight are used to develop accurate predictions of the Lyapunov exponent distribution over the parameter space of mean flow orientation, and point to a general theory of mixing and dispersion based upon the inherent symmetries of arbitrary crystalline structures.

Low-cost spray-processed Ag{sub 1−x}Cu{sub x}InS{sub 2} nano-films: Structural and functional investigation within the Lattice Compatibility Theory framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gherouel, D.; Yumak, A.; Znaidi, M.

Highlights: • Cu{sub x}Ag{sub 1−x}InS{sub 2} with a minimal lattice mismatch between absorbers and buffers. • The lattice compatibility for understanding silver–copper kinetics. • Controlled and enhanced spray pyrolisis method as a low-cost synthesis protocol. - Abstract: This work deals with some structural and optical investigations about Cu{sub x}Ag{sub 1−x}InS{sub 2} alloys sprayed films and the beneficial effect of copper incorporation in AgInS{sub 2} ternary matrices. The main purpose of this work is to obtain the band gap energy E{sub g} as well as different lattice parameters. The studied properties led to reaching minimum of lattice mismatch between absorber andmore » buffer layers within solar cell devices. As a principal and original finding, the lattice compatibility between both silver and copper indium disulfide structures has been proposed as a guide for understanding kinetics of these materials crystallization.« less

A phase field dislocation dynamics model for a bicrystal interface system: An investigation into dislocation slip transmission across cube-on-cube interfaces

DOE PAGES

Zeng, Y.; Hunter, A.; Beyerlein, I. J.; ...

2015-09-14

In this study, we present a phase field dislocation dynamics formulation designed to treat a system comprised of two materials differing in moduli and lattice parameters that meet at a common interface. We apply the model to calculate the critical stress τ crit required to transmit a perfect dislocation across the bimaterial interface with a cube-on-cube orientation relationship. The calculation of τ crit accounts for the effects of: 1) the lattice mismatch (misfit or coherency stresses), 2) the elastic moduli mismatch (Koehler forces or image stresses), and 3) the formation of the residual dislocation in the interface. Our results showmore » that the value of τ crit associated with the transmission of a dislocation from material 1 to material 2 is not the same as that from material 2 to material 1. Dislocation transmission from the material with the lower shear modulus and larger lattice parameter tends to be easier than the reverse and this apparent asymmetry in τ crit generally increases with increases in either lattice or moduli mismatch or both. In efforts to clarify the roles of lattice and moduli mismatch, we construct an analytical model for τcrit based on the formation energy of the residual dislocation. We show that path dependence in this energetic barrier can explain the asymmetry seen in the calculated τ crit values.« less

Coherent Anomaly Method Calculation on the Cluster Variation Method. II. Critical Exponents of Bond Percolation Model

NASA Astrophysics Data System (ADS)

Wada, Koh; Watanabe, Naotosi; Uchida, Tetsuya

1991-10-01

The critical exponents of the bond percolation model are calculated in the D(=2, 3, \\cdots)-dimensional simple cubic lattice on the basis of Suzuki’s coherent anomaly method (CAM) by making use of a series of the pair, the square-cactus and the square approximations of the cluster variation method (CVM) in the s-state Potts model. These simple approximations give reasonable values of critical exponents α, β, γ and ν in comparison with ones estimated by other methods. It is also shown that the results of the pair and the square-cactus approximations can be derived as exact results of the bond percolation model on the Bethe and the square-cactus lattice, respectively, in the presence of ghost field without recourse to the s→1 limit of the s-state Potts model.

Characterizing a four-qubit planar lattice for arbitrary error detection

NASA Astrophysics Data System (ADS)

Chow, Jerry M.; Srinivasan, Srikanth J.; Magesan, Easwar; Córcoles, A. D.; Abraham, David W.; Gambetta, Jay M.; Steffen, Matthias

2015-05-01

Quantum error correction will be a necessary component towards realizing scalable quantum computers with physical qubits. Theoretically, it is possible to perform arbitrarily long computations if the error rate is below a threshold value. The two-dimensional surface code permits relatively high fault-tolerant thresholds at the ~1% level, and only requires a latticed network of qubits with nearest-neighbor interactions. Superconducting qubits have continued to steadily improve in coherence, gate, and readout fidelities, to become a leading candidate for implementation into larger quantum networks. Here we describe characterization experiments and calibration of a system of four superconducting qubits arranged in a planar lattice, amenable to the surface code. Insights into the particular qubit design and comparison between simulated parameters and experimentally determined parameters are given. Single- and two-qubit gate tune-up procedures are described and results for simultaneously benchmarking pairs of two-qubit gates are given. All controls are eventually used for an arbitrary error detection protocol described in separate work [Corcoles et al., Nature Communications, 6, 2015].

Gamma-irradiation effect on a commercial composite anticorrosive pigment and acidity-to-alkalinity conversion

NASA Astrophysics Data System (ADS)

Song, Weiqiang; Niu, Kaihui; Wu, Longchao

2016-05-01

A commercial composite anticorrosive pigment based on aluminum dihydrogen tripolyphosphate was studied after exposure to gamma irradiation (Co60, 0, 20, 50, 100 and 150 kGy) using FTIR, XRD, TGA and acid-base titration technologies. Although the FTIR spectra showed that the effect of the irradiation on functional groups in the pigments was not obvious, the decrease in the crystal lattice parameters of the irradiated pigments was observed in the XRD spectra compared to the non-irradiated sample. But the extent of the lattice parameter decrease monotonically with the increase of absorbed dose from 20 to 150 kGy, which was attributed to the decomposition of water and the simultaneous occurrence of lattice damage when the pigments were exposed to gamma rays. Of particular significance was the displayed basicity of the aqueous solutions of the irradiated pigments compared to the acidity of the solution of the non-irradiated pigment, which was attributed to the decomposition of P-OH groups (combined water).

A Lattice Boltzmann Fictitious Domain Method for Modeling Red Blood Cell Deformation and Multiple-Cell Hydrodynamic Interactions in Flow

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shi, Xing; Lin, Guang; Zou, Jianfeng

To model red blood cell (RBC) deformation in flow, the recently developed LBM-DLM/FD method ([Shi and Lim, 2007)29], derived from the lattice Boltzmann method and the distributed Lagrange multiplier/fictitious domain methodthe fictitious domain method, is extended to employ the mesoscopic network model for simulations of red blood cell deformation. The flow is simulated by the lattice Boltzmann method with an external force, while the network model is used for modeling red blood cell deformation and the fluid-RBC interaction is enforced by the Lagrange multiplier. To validate parameters of the RBC network model, sThe stretching numerical tests on both coarse andmore » fine meshes are performed and compared with the corresponding experimental data to validate the parameters of the RBC network model. In addition, RBC deformation in pipe flow and in shear flow is simulated, revealing the capacity of the current method for modeling RBC deformation in various flows.« less

Tricriticality of the Blume-Emery-Griffiths model in thin films of stacked triangular lattices

NASA Astrophysics Data System (ADS)

El Hog, Sahbi; Diep, H. T.

2016-03-01

We study in this paper the Blume-Emery-Griffiths model in a thin film of stacked triangular lattices. The model is described by three parameters: bilinear exchange interaction between spins J, quadratic exchange interaction K and single-ion anisotropy D. The spin Si at the lattice site i takes three values (-1, 0, +1). This model can describe the mixing phase of He-4 (Si = +1,-1) and He-3 (Si = 0) at low temperatures. Using Monte Carlo simulations, we show that there exists a critical value of D below (above) which the transition is of second-(first-)order. In general, the temperature dependence of the concentrations of He-3 is different from layer by layer. At a finite temperature in the superfluid phase, the film surface shows a deficit of He-4 with respect to interior layers. However, effects of surface interaction parameters can reverse this situation. Effects of the film thickness on physical properties will be also shown as functions of temperature.

Crystallography of ordered colloids using optical microscopy. 2. Divergent-beam technique.

PubMed

Rogers, Richard B; Lagerlöf, K Peter D

2008-04-10

A technique has been developed to extract quantitative crystallographic data from randomly oriented colloidal crystals using a divergent-beam approach. This technique was tested on a series of diverse experimental images of colloidal crystals formed from monodisperse suspensions of sterically stabilized poly-(methyl methacrylate) spheres suspended in organic index-matching solvents. Complete sets of reciprocal lattice basis vectors were extracted in all but one case. When data extraction was successful, results appeared to be accurate to about 1% for lattice parameters and to within approximately 2 degrees for orientation. This approach is easier to implement than a previously developed parallel-beam approach with the drawback that the divergent-beam approach is not as robust in certain situations with random hexagonal close-packed crystals. The two techniques are therefore complimentary to each other, and between them it should be possible to extract quantitative crystallographic data with a conventional optical microscope from any closely index-matched colloidal crystal whose lattice parameters are compatible with visible wavelengths.

Bandgaps and directional propagation of elastic waves in 2D square zigzag lattice structures

NASA Astrophysics Data System (ADS)

Wang, Yan-Feng; Wang, Yue-Sheng; Zhang, Chuanzeng

2014-12-01

In this paper we propose various types of two-dimensional (2D) square zigzag lattice structures, and we study their bandgaps and directional propagation of elastic waves. The band structures and the transmission spectra of the systems are calculated by using the finite element method. The effects of the geometry parameters of the 2D-zigzag lattices on the bandgaps are investigated and discussed. The mechanism of the bandgap generation is analyzed by studying the vibration modes at the bandgap edges. Multiple wide complete bandgaps are found in a wide porosity range owing to the separation of the degeneracy by introducing bending arms. The bandgaps are sensitive to the geometry parameters of the systems. The deformed displacement fields of the transient response of finite structures subjected to time-harmonic loads are presented to show the directional wave propagation. The research in this paper is relevant to the practical design of cellular structures with enhanced vibro-acoustics performance.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Senabulya, Nancy; Feldberg, Nathaniel; Makin, Robert. A.

Here, we report on the crystal structure of epitaxial ZnSnN 2 films synthesized via plasma-assisted vapor deposition on (111) yttria stabilized zirconia (YSZ) and (001) lithium gallate (LiGaO 2) substrates. X-ray diffraction measurements performed on ZnSnN 2 films deposited on LiGaO 2 substrates show evidence of single-crystal, phase-pure orthorhombic structure in the Pn2 1a symmetry [space group (33)], with lattice parameters in good agreement with theoretically predicted values. This Pn2 1a symmetry is imposed on the ZnSnN 2 films by the LiGaO 2 substrate, which also has orthorhombic symmetry. A structural change from the wurtzite phase to the orthorhombic phasemore » in films grown at high substrate temperatures ~550°C and low values of nitrogen flux ~10 –5 Torr is observed in ZnSnN 2 films deposited on YSZ characterized by lattice contraction in the basal plane and a 5.7% expansion of the out-of-plane lattice parameter.« less

A Fermi-degenerate three-dimentional optical lattice clock

NASA Astrophysics Data System (ADS)

Goban, Akihisa; Campbell, Sara; Hutson, Ross; Marti, G. Edward; Sonderhouse, Lindsay; Robinson, John; Zhang, Wei; Ye, Jun

2017-04-01

The pursuit of better atomic clocks has advanced many research areas, providing better quantum state control, tighter limits on fundamental constant variation, and improved tests of relativity. Recent progress in optical lattice clock to the accuracy of 2E-18 has benefited from the understanding of atomic interactions. Also the precision of clock spectroscopy has been applied to explore many-body interactions including SU(N) symmetry. In our previous 1D optical lattice, atomic interactions cause suppression and broadening of the atomic resonance, limiting the clock stability. To overcome this limitation, we demonstrate a scalable solution that takes advantage of the high density of a degenerate Fermi gas in a three-dimensional optical lattice to protect against on-site interaction shifts. Using an ultrastable laser, we achieve an unprecedented level of atom-light coherence, reaching a spectroscopic quality factor 5.2E15. We investigate clock systematics unique to this design; on-site interactions are resolved so that their contribution to clock shifts is orders of magnitude suppressed compared to the 1D optical lattice experiments. Also, we measure the combined scalar and tensor magic wavelengths for state-independent trapping along all three lattice axes. We acknowledge support from NIST, DARPA and the NSF JILA Physics Frontier Center.

Emergent Topological order from Spin-Orbit Density wave

NASA Astrophysics Data System (ADS)

Gupta, Gaurav; Das, Tanmoy

We study the emergence of a Z2 -type topological order because of Landau type symmetry breaking order parameter. When two Rashba type SOC bands of different chirality become nested by a magic wavevector [(0, ∖pi) or (∖pi,0)], it introduces the inversion of chirality between different lattice sites. Such a density wave state is known as spin-orbit density wave. The resulting quantum order is associated with the topological order which is classified by a Z2 invariant. So, this system can simultaneously be classified by both a symmetry breaking order parameter and the associated Z2 topological invariant. This order parameter can be realized or engineered in two- or quasi-two-dimensional fermionic lattices, quantum wires, with tunable RSOC and correlation strength. The work is facilitated by the computer cluster facility at Department of Physics, Indian Institute of Science.

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

Investigation of Some Potent Medicinal Plants of N.E.INDIA with Respect to Thermophysical, Chromatographic and Crystallographic Properties

NASA Astrophysics Data System (ADS)

Bora, M. N.; Kalita, Mahendra

2010-06-01

North East India is readily available of various kinds of medicinal plants. A lot of studies on thermophysical properties of plant leaves, fluids, stems and roots had already been made[3,4,8]. In the present studies of thermophysical properties, chromatographic and crystallographic properties of specific medicinal plant leaves (Azadirechta indica)A, (Vinca rosea)B, (Clerodrendrum colebrookianum)C, (Osimum sanctum)D and fruits (Chisocheton paniculatus) E, and (Cudrania javanensis) F have been made plant based drugs for curing for different chronic diseases. The thermophysical properties of these leaves and fruits have been studies with XRD, XRF, TG, DTG, DTA, and DSC thermograms. From weight loss(%), time and temperature variations, the Activation Energies of these medicinal plant samples have been computed. The thermal stability is found more for the fruits samples than that of the leave samples. Thermal behaviours of all six samples have shown hygroscopic behaviour. The results TG, DTG and DTA thermograms confirmed that all samples show similar dehydration and decomposition reactions and hydrophilic nature. Both chromatographic techniques thin layer (TLC) and Column chromatography have been used for separation of components of the mixtures of samples. From these methods of the fruit sample E a pure crystalline white solids have been identified and confirm them as (MK 01) α-isomer. Our interest to study the molecular and crystal structure of the sample E. The single crystal of (MK 01) is found to be orthorhombic cell with lattice parameters a = 10ṡ699(3)Å b = 15ṡ5100(4)Å c = 16ṡ626(4)Å α = 90° β = 90° γ = 90° with space group P212121 Again from fruit sample F a light yellow solid is isolated and on crystallization give crystalline solid MN-01 and MN-02 and it is confirmed that these two compounds are unsaturated isoflavonoids. The single crystal of MN-01 has been found monoclinic with lattice parameters a = 6.2374(11)Å, b = 8.4243(11)Å, c = 21.181(4)Å, α = 96.083(13)°, β = 95.602(10)° and γ = 107.419(7)° with Space group P-1. Again single crystal MN-02 has been found monoclinic with lattice parameters being a = 25.2732 Å, b = 7.4414 Å, c = 22.3113 Å, α = 90°, β = 93.063°, γ = 90°, with space group C2/c.

Operando Lithium Dynamics in the Li-Rich Layered Oxide Cathode Material via Neutron Diffraction

DOE PAGES

Liu, Haodong; An, Ke; Venkatachalam, Subramanian; ...

2016-04-06

Neutron diffraction under operando battery cycling is used to study the lithium and oxygen dynamics of high Li-rich Li(Li x/3Ni (3/8-3x/8)Co (1/4-x/4)Mn (3/8+7x/24)O 2 (x = 0.6, HLR) and low Li-rich Li(Li x/3Ni (1/3-x/3)Co (1/3-x/3)Mn(1/3+x/3)O 2 (x = 0.24, LLR) compounds that exhibit different degrees of oxygen activation at high voltage. The measured lattice parameter changes and oxygen position show largely contrasting changes for the two cathodes where the LLR exhibits larger movement of oxygen and lattice contractions in comparison to the HLR that maintains relatively constant lattice parameters and oxygen position during the high voltage plateau until the endmore » of charge. Density functional theory calculations show the presence of oxygen vacancy during the high voltage plateau; changes in the lattice parameters and oxygen position are consistent with experimental observations. Lithium migration kinetics for the Li-rich material is observed under operando conditions for the first time to reveal the rate of lithium extraction from the lithium layer, and transition metal layer is related to the different charge and discharge characteristics. At the beginning of charging, the lithium extraction predominately occurs within the lithium layer. The lithium extraction from the lithium layer slows down and extraction from the transition metal layer evolves at a faster rate once the high voltage plateau is reached.« less

Lattice thermal expansion of the solid solutions (La{sub 1−x}Sm{sub x}){sub 2}Ce{sub 2}O{sub 7}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Hongdan; Lei, Xinrong; Zhang, Jinhua, E-mail: jhzhang1212@126.com

2014-09-15

Highlights: • Sm-doped La{sub 2}Ce{sub 2}O{sub 7} was prepared by the coprecipitation–calcination method. • In situ HT-XRD measurements revealed that is much stable than 8YSZ. • Its thermal expansion is better than 8YSZ. - Abstract: A series of solid solutions with the general formula (La{sub 1−x}Sm{sub x}){sub 2}Ce{sub 2}O{sub 7} (0.0 ≤ x ≤ 1.0) were prepared by the coprecipitation–calcination method. The products obtained were characterized by powder X-ray diffraction for phase purity. It was observed that La{sup 3+} and Sm{sup 3+} can form complete solid solution in (La,Sm){sub 2}Ce{sub 2}O{sub 7} with defect-fluorite-type phase. The unit cell parameters ofmore » these solutions were calculated by a least squares method and the lattice parameters decreased linearly as x increased. The lattice thermal expansion behavior of (La{sub 1−x}Sm{sub x}){sub 2}Ce{sub 2}O{sub 7} (0.0 ≤ x ≤ 1.0) was investigated by high-temperature X-ray diffraction in the temperature range 298–1623 K. The lattice parameters a{sub T} of all the solutions at different temperature can be expressed as a{sub T} = a + bT + cT{sup 2}. As x < 1, the thermal expansion has a sudden decrease at ca. 473 K. The coefficients of lattice thermal expansion of Sm{sub 2}Ce{sub 2}O{sub 7} were 10.2–13.6 × 10{sup −6} K{sup −1} from 298 to 1623 K, and without the thermal contraction at low temperature. The materials show positive or negative thermal expansion due to the asymmetric anharmonic vibration.« less

Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

NASA Astrophysics Data System (ADS)

Farnell, D. J. J.; Götze, O.; Richter, J.

2016-06-01

The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.

Analysis of Ward identities in supersymmetric Yang-Mills theory

NASA Astrophysics Data System (ADS)

Ali, Sajid; Bergner, Georg; Gerber, Henning; Montvay, Istvan; Münster, Gernot; Piemonte, Stefano; Scior, Philipp

2018-05-01

In numerical investigations of supersymmetric Yang-Mills theory on a lattice, the supersymmetric Ward identities are valuable for finding the critical value of the hopping parameter and for examining the size of supersymmetry breaking by the lattice discretisation. In this article we present an improved method for the numerical analysis of supersymmetric Ward identities, which takes into account the correlations between the various observables involved. We present the first complete analysis of supersymmetric Ward identities in N=1 supersymmetric Yang-Mills theory with gauge group SU(3). The results indicate that lattice artefacts scale to zero as O(a^2) towards the continuum limit in agreement with theoretical expectations.

Wave-function-renormalization effects in resonantly enhanced tunneling

NASA Astrophysics Data System (ADS)

Lörch, N.; Pepe, F. V.; Lignier, H.; Ciampini, D.; Mannella, R.; Morsch, O.; Arimondo, E.; Facchi, P.; Florio, G.; Pascazio, S.; Wimberger, S.

2012-05-01

We study the time evolution of ultracold atoms in an accelerated optical lattice. For a Bose-Einstein condensate with a narrow quasimomentum distribution in a shallow optical lattice the decay of the survival probability in the ground band has a steplike structure. In this regime we establish a connection between the wave-function-renormalization parameter Z introduced by P. Facchi, H. Nakazato, and S. Pascazio [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.86.2699 86, 2699 (2001)] to characterize nonexponential decay and the phenomenon of resonantly enhanced tunneling, where the decay rate is peaked for particular values of the lattice depth and the accelerating force.

Dynamical properties of dissipative XYZ Heisenberg lattices

NASA Astrophysics Data System (ADS)

Rota, R.; Minganti, F.; Biella, A.; Ciuti, C.

2018-04-01

We study dynamical properties of dissipative XYZ Heisenberg lattices where anisotropic spin-spin coupling competes with local incoherent spin flip processes. In particular, we explore a region of the parameter space where dissipative magnetic phase transitions for the steady state have been recently predicted by mean-field theories and exact numerical methods. We investigate the asymptotic decay rate towards the steady state both in 1D (up to the thermodynamical limit) and in finite-size 2D lattices, showing that critical dynamics does not occur in 1D, but it can emerge in 2D. We also analyze the behavior of individual homodyne quantum trajectories, which reveal the nature of the transition.

Equilibrium polymerization on the equivalent-neighbor lattice

NASA Technical Reports Server (NTRS)

Kaufman, Miron

1989-01-01

The equilibrium polymerization problem is solved exactly on the equivalent-neighbor lattice. The Flory-Huggins (Flory, 1986) entropy of mixing is exact for this lattice. The discrete version of the n-vector model is verified when n approaches 0 is equivalent to the equal reactivity polymerization process in the whole parameter space, including the polymerized phase. The polymerization processes for polymers satisfying the Schulz (1939) distribution exhibit nonuniversal critical behavior. A close analogy is found between the polymerization problem of index the Schulz r and the Bose-Einstein ideal gas in d = -2r dimensions, with the critical polymerization corresponding to the Bose-Einstein condensation.

Strain Imaging of Nanoscale Semiconductor Heterostructures with X-Ray Bragg Projection Ptychography

NASA Astrophysics Data System (ADS)

Holt, Martin V.; Hruszkewycz, Stephan O.; Murray, Conal E.; Holt, Judson R.; Paskiewicz, Deborah M.; Fuoss, Paul H.

2014-04-01

We report the imaging of nanoscale distributions of lattice strain and rotation in complementary components of lithographically engineered epitaxial thin film semiconductor heterostructures using synchrotron x-ray Bragg projection ptychography (BPP). We introduce a new analysis method that enables lattice rotation and out-of-plane strain to be determined independently from a single BPP phase reconstruction, and we apply it to two laterally adjacent, multiaxially stressed materials in a prototype channel device. These results quantitatively agree with mechanical modeling and demonstrate the ability of BPP to map out-of-plane lattice dilatation, a parameter critical to the performance of electronic materials.

Lattice QCD Studies of Transverse Momentum-Dependent Parton Distribution Functions

NASA Astrophysics Data System (ADS)

Engelhardt, M.; Musch, B.; Hägler, P.; Negele, J.; Schäfer, A.

2015-09-01

Transverse momentum-dependent parton distributions (TMDs) relevant for semi-inclusive deep inelastic scattering and the Drell-Yan process can be defined in terms of matrix elements of a quark bilocal operator containing a staple-shaped gauge link. Such a definition opens the possibility of evaluating TMDs within lattice QCD. By parametrizing the aforementioned matrix elements in terms of invariant amplitudes, the problem can be cast in a Lorentz frame suited for the lattice calculation. Results for selected TMD observables are presented, including a particular focus on their dependence on a Collins-Soper-type evolution parameter, which quantifies proximity of the staple-shaped gauge links to the light cone.

Transverse Momentum-Dependent Parton Distributions from Lattice QCD

NASA Astrophysics Data System (ADS)

Engelhardt, M.; Musch, B.; Hägler, P.; Negele, J.; Schäfer, A.

Starting from a definition of transverse momentum-dependent parton distributions for semi-inclusive deep inelastic scattering and the Drell-Yan process, given in terms of matrix elements of a quark bilocal operator containing a staple-shaped Wilson connection, a scheme to determine such observables in lattice QCD is developed and explored. Parametrizing the aforementioned matrix elements in terms of invariant amplitudes permits a simple transformation of the problem to a Lorentz frame suited for the lattice calculation. Results for the Sivers and Boer-Mulders transverse momentum shifts are presented, focusing in particular on their dependence on the staple extent and the Collins-Soper evolution parameter.

Transverse Momentum-Dependent Parton Distributions From Lattice QCD

DOE Office of Scientific and Technical Information (OSTI.GOV)

Michael Engelhardt, Bernhard Musch, Philipp Haegler, Andreas Schaefer

Starting from a definition of transverse momentum-dependent parton distributions for semi-inclusive deep inelastic scattering and the Drell-Yan process, given in terms of matrix elements of a quark bilocal operator containing a staple-shaped Wilson connection, a scheme to determine such observables in lattice QCD is developed and explored. Parametrizing the aforementioned matrix elements in terms of invariant amplitudes permits a simple transformation of the problem to a Lorentz frame suited for the lattice calculation. Results for the Sivers and Boer-Mulders transverse momentum shifts are presented, focusing in particular on their dependence on the staple extent and the Collins-Soper evolution parameter.

Meson properties and phase diagrams in a SU(3) nonlocal PNJL model with lattice-QCD-inspired form factors

NASA Astrophysics Data System (ADS)

Carlomagno, J. P.

2018-05-01

We study the features of a nonlocal SU(3) Polyakov-Nambu-Jona-Lasinio model that includes wave-function renormalization. Model parameters are determined from vacuum phenomenology considering lattice-QCD-inspired nonlocal form factors. Within this framework, we analyze the properties of light scalar and pseudoscalar mesons at finite temperature and chemical potential determining characteristics of deconfinement and chiral restoration transitions.

Interfacial Octahedral Rotation Mismatch Control of the Symmetry and Properties of SrRuO 3

DOE PAGES

Gao, Ran; Dong, Yongqi; Xu, Han; ...

2016-05-24

We can use epitaxial strain to tune the properties of complex oxides with perovskite structure. Beyond just lattice mismatch, the use of octahedral rotation mismatch at heterointerfaces could also provide a route to manipulate material properties. We examine the evolution of the lattice (i.e., parameters, symmetry, and octahedral rotations) of SrRuO 3 films grown on substrates engineered to have the same lattice parameters, but 2 different octahedral rotations. SrRuO 3 films grown on SrTiO 3 (001) (no octahedral rotations) and GdScO 3-buffered SrTiO 3 (001) (with octahedral rotations) substrates are found to exhibit monoclinic and tetragonal symmetry, respectively. Electrical transportmore » and magnetic measurements reveal that the tetragonal films exhibit higher resistivity, lower magnetic Curie temperatures, and more isotropic magnetism as compared to those with monoclinic structure. Synchrotron-based half-order Bragg peak analysis reveals that the octahedral rotation pattern in both film variants is the same (albeit with slightly different magnitudes of in-plane rotation angles). Furthermore, the abnormal rotation pattern observed in tetragonal SrRuO 3 indicates a possible decoupling between the internal octahedral rotation and lattice symmetry, which could provide new opportunities to engineer thin-film structure and properties.« less

Predicting lattice thermal conductivity with help from ab initio methods

NASA Astrophysics Data System (ADS)

Broido, David

2015-03-01

The lattice thermal conductivity is a fundamental transport parameter that determines the utility a material for specific thermal management applications. Materials with low thermal conductivity find applicability in thermoelectric cooling and energy harvesting. High thermal conductivity materials are urgently needed to help address the ever-growing heat dissipation problem in microelectronic devices. Predictive computational approaches can provide critical guidance in the search and development of new materials for such applications. Ab initio methods for calculating lattice thermal conductivity have demonstrated predictive capability, but while they are becoming increasingly efficient, they are still computationally expensive particularly for complex crystals with large unit cells . In this talk, I will review our work on first principles phonon transport for which the intrinsic lattice thermal conductivity is limited only by phonon-phonon scattering arising from anharmonicity. I will examine use of the phase space for anharmonic phonon scattering and the Grüneisen parameters as measures of the thermal conductivities for a range of materials and compare these to the widely used guidelines stemming from the theory of Liebfried and Schölmann. This research was supported primarily by the NSF under Grant CBET-1402949, and by the S3TEC, an Energy Frontier Research Center funded by the US DOE, office of Basic Energy Sciences under Award No. DE-SC0001299.

Investigations of possible states for coexistence of superconductivity and ferromagnetism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ham, T.E.

1984-01-01

Ginzburg-Landau theory is used to investigate states in which both superconductivity and ferromagnetism exist simultaneously in certain rare-earth ternary compounds. The spontaneous vortex state of Kuper, Revzen and Ron is reexamined and extended to include magnetic oscillations within each vortex cell and the existence of antiferromagnetically aligned vortices. The linearly polarized state of Greenside, Blount and Varma is reinvestigated in what appears to be a more physically acceptable range of parameters that are used in the Ginzburg-Landau free energy functional. The square antiferromagnetic vortex lattice state proposed by Hu and Ham is investigated here for the first time, energetically comparedmore » to the states proposed by Kuper, et al. and Greenside, et al., and used to model the observed coexistence state observed in ErRh/sub 4/B/sub 4/. The results show that this square antiferromagnetic vortex lattice state is energetically favored over the linearly polarized state in large parameter and temperature range. Such a lattice also appears to be a good model to explain many of the experimental observations made on ErRh/sub 4/B/sub 4/. Thus, it is felt that this vortex lattice is the best model, yet examined, to explain the coexistence state in ErRh/sub 4/B/sub 4/.« less

The properties of nuclear matter with lattice NN potential in relativistic Brueckner-Hartree-Fock theory

PubMed Central

Hu, Jinniu; Toki, Hiroshi; Shen, Hong

2016-01-01

We study the properties of nuclear matter with lattice nucleon-nucleon (NN) potential in the relativistic Brueckner-Hartree-Fock (RBHF) theory. To use this potential in such a microscopic many-body theory, we firstly have to construct a one-boson-exchange potential (OBEP) based on the latest lattice NN potential. Three mesons, pion, σ meson, and ω meson, are considered. Their coupling constants and cut-off momenta are determined by fitting the on-shell behaviors and phase shifts of the lattice force, respectively. Therefore, we obtain two parameter sets of the OBEP potential (named as LOBEP1 and LOBEP2) with these two fitting ways. We calculate the properties of symmetric and pure neutron matter with LOBEP1 and LOBEP2. In non-relativistic Brueckner-Hartree-Fock case, the binding energies of symmetric nuclear matter are around −3 and −5 MeV at saturation density, while it becomes −8 and −12 MeV in relativistic framework with 1S0, 3S1, and 3D1 channels using our two parameter sets. For the pure neutron matter, the equations of state in non-relativistic and relativistic cases are very similar due to only consideration 1S0 channel with isospin T = 1 case. PMID:27752124

A reappraisal of drug release laws using Monte Carlo simulations: the prevalence of the Weibull function.

PubMed

Kosmidis, Kosmas; Argyrakis, Panos; Macheras, Panos

2003-07-01

To verify the Higuchi law and study the drug release from cylindrical and spherical matrices by means of Monte Carlo computer simulation. A one-dimensional matrix, based on the theoretical assumptions of the derivation of the Higuchi law, was simulated and its time evolution was monitored. Cylindrical and spherical three-dimensional lattices were simulated with sites at the boundary of the lattice having been denoted as leak sites. Particles were allowed to move inside it using the random walk model. Excluded volume interactions between the particles was assumed. We have monitored the system time evolution for different lattice sizes and different initial particle concentrations. The Higuchi law was verified using the Monte Carlo technique in a one-dimensional lattice. It was found that Fickian drug release from cylindrical matrices can be approximated nicely with the Weibull function. A simple linear relation between the Weibull function parameters and the specific surface of the system was found. Drug release from a matrix, as a result of a diffusion process assuming excluded volume interactions between the drug molecules, can be described using a Weibull function. This model, although approximate and semiempirical, has the benefit of providing a simple physical connection between the model parameters and the system geometry, which was something missing from other semiempirical models.

The properties of nuclear matter with lattice NN potential in relativistic Brueckner-Hartree-Fock theory.

PubMed

Hu, Jinniu; Toki, Hiroshi; Shen, Hong

2016-10-18

We study the properties of nuclear matter with lattice nucleon-nucleon (NN) potential in the relativistic Brueckner-Hartree-Fock (RBHF) theory. To use this potential in such a microscopic many-body theory, we firstly have to construct a one-boson-exchange potential (OBEP) based on the latest lattice NN potential. Three mesons, pion, σ meson, and ω meson, are considered. Their coupling constants and cut-off momenta are determined by fitting the on-shell behaviors and phase shifts of the lattice force, respectively. Therefore, we obtain two parameter sets of the OBEP potential (named as LOBEP1 and LOBEP2) with these two fitting ways. We calculate the properties of symmetric and pure neutron matter with LOBEP1 and LOBEP2. In non-relativistic Brueckner-Hartree-Fock case, the binding energies of symmetric nuclear matter are around -3 and -5 MeV at saturation density, while it becomes -8 and -12 MeV in relativistic framework with 1 S 0 , 3 S 1 , and 3 D 1 channels using our two parameter sets. For the pure neutron matter, the equations of state in non-relativistic and relativistic cases are very similar due to only consideration 1 S 0 channel with isospin T = 1 case.

Determination of parameters of a new method for predicting alloy properties

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John

1992-01-01

Recently, a semiempirical method for alloys based on equivalent crystal theory was introduced. The method successfully predicts the concentration dependence of the heat of formation and lattice parameter of binary alloys. A study of the parameters of the method is presented, along with new results for (gamma)Fe-Pd and (gamma)Fe-Ni alloys.

Crucial role of decoherence for electronic transport in molecular wires: Polyaniline as a case study

NASA Astrophysics Data System (ADS)

Cattena, Carlos J.; Bustos-Marún, Raúl A.; Pastawski, Horacio M.

2010-10-01

In this work we attempt to elucidate the nature of conductivity in polymers by taking the acid-base doped polyaniline (PAni) polymer. We evaluate the PAni conductance by using realistic ab initio parameters and including decoherent processes within the minimal parametrization model of D’Amato-Pastawski. In contrast to general wisdom, which associates the conducting state with coherent propagation in a periodic polaronic lattice, we show that decoherence can account for high conductance in the strongly disordered bipolaronic lattice. Hence, according to our results, there is no need of considering a mix model of “conducting” polaronic lattice islands separated by “insulating” bipolaronic lattice strands as is usually assumed for PAni. We find that without dephasing events, even very short strands of bipolaronic lattices are not able to sustain electronic transport. We also include a discussion of specific mechanisms that should be involved in decoherence rates of PAni and relate them with Marcus-Hush theory of electron transfer.

One-loop calculations in Supersymmetric Lattice QCD

NASA Astrophysics Data System (ADS)

Costa, M.; Panagopoulos, H.

2017-03-01

We study the self energies of all particles which appear in a lattice regularization of supersymmetric QCD (N = 1). We compute, perturbatively to one-loop, the relevant two-point Green's functions using both the dimensional and the lattice regularizations. Our lattice formulation employs the Wilson fermion acrion for the gluino and quark fields. The gauge group that we consider is SU(Nc) while the number of colors, Nc and the number of flavors, Nf , are kept as generic parameters. We have also searched for relations among the propagators which are computed from our one-loop results. We have obtained analytic expressions for the renormalization functions of the quark field (Zψ), gluon field (Zu), gluino field (Zλ) and squark field (ZA±). We present here results from dimensional regularization, relegating to a forthcoming publication [1] our results along with a more complete list of references. Part of the lattice study regards also the renormalization of quark bilinear operators which, unlike the nonsupersymmetric case, exhibit a rich pattern of operator mixing at the quantum level.

Lattice gas simulations of dynamical geometry in two dimensions.

PubMed

Klales, Anna; Cianci, Donato; Needell, Zachary; Meyer, David A; Love, Peter J

2010-10-01

We present a hydrodynamic lattice gas model for two-dimensional flows on curved surfaces with dynamical geometry. This model is an extension to two dimensions of the dynamical geometry lattice gas model previously studied in one dimension. We expand upon a variation of the two-dimensional flat space Frisch-Hasslacher-Pomeau (FHP) model created by Frisch [Phys. Rev. Lett. 56, 1505 (1986)] and independently by Wolfram, and modified by Boghosian [Philos. Trans. R. Soc. London, Ser. A 360, 333 (2002)]. We define a hydrodynamic lattice gas model on an arbitrary triangulation whose flat space limit is the FHP model. Rules that change the geometry are constructed using the Pachner moves, which alter the triangulation but not the topology. We present results on the growth of the number of triangles as a function of time. Simulations show that the number of triangles grows with time as t(1/3), in agreement with a mean-field prediction. We also present preliminary results on the distribution of curvature for a typical triangulation in these simulations.

Analysis and design of lattice materials for large cord and curvature variations in skin panels of morphing wings

NASA Astrophysics Data System (ADS)

Vigliotti, Andrea; Pasini, Damiano

2015-03-01

In the past few decades, several concepts for morphing wings have been proposed with the aim of improving the structural and aerodynamic performance of conventional aircraft wings. One of the most interesting challenges in the design of a morphing wing is represented by the skin, which needs to meet specific deformation requirements. In particular when morphing involves changes of cord or curvature, the skin is required to undergo large recoverable deformation in the actuation direction, while maintaining the desired shape and strength in the others. One promising material concept that can meet these specifications is represented by lattice materials. This paper examines the use of alternative planar lattices in the embodiment of a skin panel for cord and camber morphing of an aircraft wing. We use a structural homogenization scheme capable of capturing large geometric nonlinearity, to examine the structural performance of lattice skin concepts, as well as to tune their mechanical properties in desired directions.

Theoretical study of the transmission properties of a one-dimensional polycarbonate-liquid photonic array

NASA Astrophysics Data System (ADS)

Sánchez, A.; Guerra, K. Y.; Porta, A. V.; Orozco, S.

2018-02-01

The opto-fluidics systems can be used for label free refractometric and biosensensing applications. In this work transmission properties of one-dimensional polycarbonate-liquid photonic arrays are studied, where methanol and ethanol were proposed as liquid components. The band structure and the transmission spectrum were calculated using the transference matrix method, in which we consider the dispersion relation for the refractive index n(w) of each material in the visible range. Using lattice parameters of 1 µm, 10 µm, and 4 µm, we obtained forbidden bandgaps in the visible region. When lattice parameters of 1000 µm were considered, we obtained several narrow bandgaps in the visible range.

Collective Kondo effect in the Anderson-Hubbard lattice

NASA Astrophysics Data System (ADS)

Fazekas, P.; Itai, K.

1997-02-01

The periodic Anderson model is extended by switching on a Hubbard U for the conduction electrons. We use the Gutzwiller variational method to study the nearly integral valent limit. The lattice Kondo energy contains the U-dependent chemical potential of the Hubbard subsystem in the exponent, and the correlation-induced band narrowing in the prefactor. Both effects tend to suppress the Kondo scale, which can be understood to result from the blocking of hybridization. At half-filling, we find a Brinkman-Rice-type transition from a Kondo insulator to a Mott insulator.

Vertical and lateral heterogeneous integration

NASA Astrophysics Data System (ADS)

Geske, Jon; Okuno, Yae L.; Bowers, John E.; Jayaraman, Vijay

2001-09-01

A technique for achieving large-scale monolithic integration of lattice-mismatched materials in the vertical direction and the lateral integration of dissimilar lattice-matched structures has been developed. The technique uses a single nonplanar direct-wafer-bond step to transform vertically integrated epitaxial structures into lateral epitaxial variation across the surface of a wafer. Nonplanar wafer bonding is demonstrated by integrating four different unstrained multi-quantum-well active regions lattice matched to InP on a GaAs wafer surface. Microscopy is used to verify the quality of the bonded interface, and photoluminescence is used to verify that the bonding process does not degrade the optical quality of the laterally integrated wells. The authors propose this technique as a means to achieve greater levels of wafer-scale integration in optical, electrical, and micromechanical devices.

Application of perturbation theory to lattice calculations based on method of cyclic characteristics

NASA Astrophysics Data System (ADS)

Assawaroongruengchot, Monchai

Perturbation theory is a technique used for the estimation of changes in performance functionals, such as linear reaction rate ratio and eigenvalue affected by small variations in reactor core compositions. Here the algorithm of perturbation theory is developed for the multigroup integral neutron transport problems in 2D fuel assemblies with isotropic scattering. The integral transport equation is used in the perturbative formulation because it represents the interconnecting neutronic systems of the lattice assemblies via the tracking lines. When the integral neutron transport equation is used in the formulation, one needs to solve the resulting integral transport equations for the flux importance and generalized flux importance functions. The relationship between the generalized flux importance and generalized source importance functions is defined in order to transform the generalized flux importance transport equations into the integro-differential equations for the generalized adjoints. Next we develop the adjoint and generalized adjoint transport solution algorithms based on the method of cyclic characteristics (MOCC) in DRAGON code. In the MOCC method, the adjoint characteristics equations associated with a cyclic tracking line are formulated in such a way that a closed form for the adjoint angular function can be obtained. The MOCC method then requires only one cycle of scanning over the cyclic tracking lines in each spatial iteration. We also show that the source importance function by CP method is mathematically equivalent to the adjoint function by MOCC method. In order to speed up the MOCC solution algorithm, a group-reduction and group-splitting techniques based on the structure of the adjoint scattering matrix are implemented. A combined forward flux/adjoint function iteration scheme, based on the group-splitting technique and the common use of a large number of variables storing tracking-line data and exponential values, is proposed to reduce the computing time when both direct and adjoint solutions are required. A problem that arises for the generalized adjoint problem is that the direct use of the negative external generalized adjoint sources in the adjoint solution algorithm results in negative generalized adjoint functions. A coupled flux biasing/decontamination scheme is applied to make the generalized adjoint functions positive using the adjoint functions in such a way that it can be used for the multigroup rebalance technique. Next we consider the application of the perturbation theory to the reactor problems. Since the coolant void reactivity (CVR) is a important factor in reactor safety analysis, we have decided to select this parameter for optimization studies. We consider the optimization and adjoint sensitivity techniques for the adjustments of CVR at beginning of burnup cycle (BOC) and k eff at end of burnup cycle (EOC) for a 2D Advanced CANDU Reactor (ACR) lattice. The sensitivity coefficients are evaluated using the perturbation theory based on the integral transport equations. Three sets of parameters for CVR-BOC and keff-EOC adjustments are studied: (1) Dysprosium density in the central pin with Uranium enrichment in the outer fuel rings, (2) Dysprosium density and Uranium enrichment both in the central pin, and (3) the same parameters as in the first case but the objective is to obtain a negative checkerboard CVR at beginning of cycle (CBCVR-BOC). To approximate the sensitivity coefficient at EOC, we perform constant-power burnup/depletion calculations for 600 full power days (FPD) using a slightly perturbed nuclear library and the unperturbed neutron fluxes to estimate the variation of nuclide densities at EOC. Sensitivity analyses of CVR and eigenvalue are included in the study. In addition the optimization and adjoint sensitivity techniques are applied to the CBCVR-BOC and keff-EOC adjustment of the ACR lattices with Gadolinium in the central pin. Finally we apply these techniques to the CVR-BOC, CVR-EOC and keff-EOC adjustment of a CANDU lattice of which the burnup period is extended from 300 to 450 FPDs. The cases with the central pin containing either Dysprosium or Gadolinium in the natural Uranium are considered in our study. (Abstract shortened by UMI.)

Facile synthesis of p-type Zn-doped α-Fe2O3 films for solar water splitting

NASA Astrophysics Data System (ADS)

Kuo, Chun-Lin; Hsu, Yu-Kuei; Lin, Yan-Gu

2014-10-01

A facile and simple fabrication of Zn-doped α-Fe2O3 thin films as a photocathode for solar hydrogen generation was proposed in this report. Transparent Zn-doped α-Fe2O3 films were prepared by a deposition-annealing (DA) process using nontoxic iron(III) chloride as the Fe precursor and zinc chloride as a acceptor dopant, followed by annealing at 550 °C in air. In terms of the structural examination of as-grown samples, X-ray diffraction analysis demonstrated an increase in the lattice parameters of Zn incorporated in Fe2O3 by substituting Fe in the host lattice. No second phase was determined, indicating no phase separation in the ternary materials. Energy dispersive spectroscopy results demonstrated that Zn, Fe, and O elements existed in the deposits. Furthermore, impedance measurements show that the Zn-dopant serves as an hole acceptor and increases the acceptor concentration by increasing concentration of zinc precursor. Significantly, the photoelectrochemical measurements exhibited remarkable cathodic current, corresponding to the reduction reaction of hydrogen. Finally, the optimum photocurrent can be achieved by controlled variation of the Fe and Zni precursor concentration, annealing conditions, and the number of DA cycles. According to our investigation, the understandings of morphology effect on PEC activity give the blueprint for materials design in the application of solar hydrogen.

A first-principles study of the preventive effects of Al and Mg doping on the degradation in LiNi0.8Co0.1Mn0.1O2 cathode materials.

PubMed

Min, Kyoungmin; Seo, Seung-Woo; Song, You Young; Lee, Hyo Sug; Cho, Eunseog

2017-01-18

First-principles calculations have been used to investigate the effects of Al and Mg doping on the prevention of degradation phenomena in Li(Ni 0.8 Co 0.1 Mn 0.1 )O 2 cathode materials. Specifically, we have examined the effects of dopants on the suppression of oxygen evolution and cation disordering, as well as their correlation. It is found that Al doping can suppress the formation of oxygen vacancies effectively, while Mg doping prevents the cation disordering behaviors, i.e., excess Ni and Li/Ni exchange, and Ni migration. This study also demonstrates that formation of oxygen vacancies can facilitate the construction of the cation disordering, and vice versa. Delithiation can increase the probabilities of formation of all defect types, especially oxygen vacancies. When oxygen vacancies are present, Ni can migrate to the Li site during delithiation. However, Al and Mg doping can inhibit Ni migration, even in structures with preformed oxygen defects. The analysis of atomic charge variations during delithiation demonstrates that the degree of oxidation behavior in oxygen atoms is alleviated in the case of Al doping, indicating the enhanced oxygen stability in this structure. In addition, changes in the lattice parameters during delithiation are suppressed in the Mg-doped structure, which suggests that Mg doping may improve the lattice stability.

Thermally stable dielectric responses in uniaxially (001)-oriented CaBi4Ti4O15 nanofilms grown on a Ca2Nb3O10- nanosheet seed layer.

PubMed

Kimura, Junichi; Takuwa, Itaru; Matsushima, Masaaki; Shimizu, Takao; Uchida, Hiroshi; Kiguchi, Takanori; Shiraishi, Takahisa; Konno, Toyohiko J; Shibata, Tatsuo; Osada, Minoru; Sasaki, Takayoshi; Funakubo, Hiroshi

2016-02-15

To realize a high-temperature capacitor, uniaxially (001)-oriented CaBi4Ti4O15 films with various film thicknesses were prepared on (100)cSrRuO3/Ca2Nb3O10(-) nanosheet/glass substrates. As the film thickness decreases to 50 nm, the out-of-plane lattice parameters decrease while the in-plane lattice ones increase due to the in-plane tensile strain. However, the relative dielectric constant (εr) at room temperature exhibits a negligible degradation as the film thickness decreases to 50 nm, suggesting that εr of (001)-oriented CaBi4Ti4O15 is less sensitive to the residual strain. The capacitance density increases monotonously with decreasing film thickness, reaching a value of 4.5 μF/cm(2) for a 50-nm-thick nanofilm, and is stable against temperature changes from room temperature to 400 °C irrespective of film thickness. This behaviour differs from that of the widely investigated perovskite-structured dielectrics. These results show that (001)-oriented CaBi4Ti4O15 films derived using Ca2Nb3O10(-) nanosheets as seed layers can be made candidates for high-temperature capacitor applications by a small change in the dielectric properties against film thickness and temperature variations.

How ligands improve the hydrothermal stability and affect the adsorption in the IRMOF family.

PubMed

Bellarosa, Luca; Gutiérrez-Sevillano, Juan J; Calero, Sofía; López, Núria

2013-10-28

Metal-Organic Frameworks are considered to be the next generation of sorbents both because of their synthetic versatility and high selectivity potential. In the first generation (IRMOF), the main drawback for commercial implementation is the lack of hydrothermal stability. Even if several studies have been conducted to elucidate the reasons behind their structural weakness in humid environments, how apparently small changes in the stoichiometry of the building units affect the stability of the lattice is still poorly understood. Using density functional theory and ab initio molecular dynamics we investigated the reason behind the different behaviour of several substituted IRMOF-1 structures. We show that hydrophilic variations in the organic linkers work as new basins of attraction for the incoming water molecules, thus depleting the water content at the metal center. To confirm this, we performed Monte Carlo simulations to provide insights into the adsorption energies and check the effectiveness of the adsorption sites in the substituted structures for a variety of polar and non-polar molecules. The results show that linker modification affects molecular adsorption and can improve the overall stability of the lattice redirecting water to the new sites in the case of hydrophilic units. Three key parameters have been singled out to rationalize this behaviour, and used to predict the favoured adsorption sites in the case of gas mixtures.

Linear models of coregionalization for multivariate lattice data: Order-dependent and order-free cMCARs.

PubMed

MacNab, Ying C

2016-08-01

This paper concerns with multivariate conditional autoregressive models defined by linear combination of independent or correlated underlying spatial processes. Known as linear models of coregionalization, the method offers a systematic and unified approach for formulating multivariate extensions to a broad range of univariate conditional autoregressive models. The resulting multivariate spatial models represent classes of coregionalized multivariate conditional autoregressive models that enable flexible modelling of multivariate spatial interactions, yielding coregionalization models with symmetric or asymmetric cross-covariances of different spatial variation and smoothness. In the context of multivariate disease mapping, for example, they facilitate borrowing strength both over space and cross variables, allowing for more flexible multivariate spatial smoothing. Specifically, we present a broadened coregionalization framework to include order-dependent, order-free, and order-robust multivariate models; a new class of order-free coregionalized multivariate conditional autoregressives is introduced. We tackle computational challenges and present solutions that are integral for Bayesian analysis of these models. We also discuss two ways of computing deviance information criterion for comparison among competing hierarchical models with or without unidentifiable prior parameters. The models and related methodology are developed in the broad context of modelling multivariate data on spatial lattice and illustrated in the context of multivariate disease mapping. The coregionalization framework and related methods also present a general approach for building spatially structured cross-covariance functions for multivariate geostatistics. © The Author(s) 2016.

Flat-Passband 3 × 3 Interleaving Filter Designed With Optical Directional Couplers in Lattice Structure

NASA Astrophysics Data System (ADS)

Wang, Qi Jie; Zhang, Ying; Soh, Yeng Chai

2005-12-01

This paper presents a novel lattice optical delay-line circuit using 3 × 3 directional couplers to implement three-port optical interleaving filters. It is shown that the proposed circuit can deliver three channels of 2pi/3 phase-shifted interleaving transmission spectra if the coupling ratios of the last two directional couplers are selected appropriately. The other performance requirements of an optical interleaver can be achieved by designing the remaining part of the lattice circuit. A recursive synthesis design algorithm is developed to calculate the design parameters of the lattice circuit that will yield the desired filter response. As illustrative examples, interleavers with maximally flat-top passband transmission and with given transmission performance on passband ripples and passband bandwidth, respectively, are designed to verify the effectiveness of the proposed design scheme.

Bicollinear antiferromagnetic order, monoclinic distortion, and reversed resistivity anisotropy in FeTe as a result of spin-lattice coupling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bishop, Christopher B.; Moreo, Adriana; Dagotto, Elbio

2016-09-08

The bicollinear antiferromagnetic order experimentally observed in FeTe is shown to be stabilized by the coupling g ~ 12 between monoclinic lattice distortions and the spin-nematic order parameter with B 2g symmetry, within a three-orbital spin-fermion model studied with Monte Carlo techniques. A finite but small value of g ~ 12 is required, with a concomitant lattice distortion compatible with experiments, and a tetragonal-monoclinic transition strongly first order. Remarkably, the bicollinear state found here displays a planar resistivity with the reversed puzzling anisotropy discovered in transport experiments. Orthorhombic distortions are also incorporated, and phase diagrams interpolating between pnictides and chalcogenidesmore » are presented. Here, we conclude that the spin-lattice coupling we introduce is sufficient to explain the challenging properties of FeTe.« less