WorldWideScience

Sample records for bcc lattices

  1. Towards an unbiased comparison of CC, BCC, and FCC lattices in terms of prealiasing

    KAUST Repository

    Vad, Viktor

    2014-06-01

    In the literature on optimal regular volume sampling, the Body-Centered Cubic (BCC) lattice has been proven to be optimal for sampling spherically band-limited signals above the Nyquist limit. On the other hand, if the sampling frequency is below the Nyquist limit, the Face-Centered Cubic (FCC) lattice was demonstrated to be optimal in reducing the prealiasing effect. In this paper, we confirm that the FCC lattice is indeed optimal in this sense in a certain interval of the sampling frequency. By theoretically estimating the prealiasing error in a realistic range of the sampling frequency, we show that in other frequency intervals, the BCC lattice and even the traditional Cartesian Cubic (CC) lattice are expected to minimize the prealiasing. The BCC lattice is superior over the FCC lattice if the sampling frequency is not significantly below the Nyquist limit. Interestingly, if the original signal is drastically undersampled, the CC lattice is expected to provide the lowest prealiasing error. Additionally, we give a comprehensible clarification that the sampling efficiency of the FCC lattice is lower than that of the BCC lattice. Although this is a well-known fact, the exact percentage has been erroneously reported in the literature. Furthermore, for the sake of an unbiased comparison, we propose to rotate the Marschner-Lobb test signal such that an undue advantage is not given to either lattice. © 2014 The Eurographics Association and John Wiley & Sons Ltd. Published by John Wiley & Sons Ltd.

  2. Lattice dynamics and thermodynamics of bcc iron at pressure: first-principles linear response study

    OpenAIRE

    Sha, Xianwei; Cohen, R. E.

    2005-01-01

    We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon dispersion and phonon density of states, both at ambient and high pressures, show good agreement with inelastic neutron scattering data. We find the free energy as a function of volume and temperature, including both electronic excitations and phonon contr...

  3. Dislocations in C11.sub.B./sub. and BCC lattices

    Czech Academy of Sciences Publication Activity Database

    Paidar, Václav; Vitek, V.

    Budapest: Eötvös University, 2012, s. 23-28. ISBN 978-615-5270-01-7. [International conference on fundamental properties of dislocations /4./. Budapest (HU), 27.08.2012-31.08.2012] R&D Projects: GA AV ČR IAA100100920 Institutional support: RVO:68378271 Keywords : dislocation cores * bcc metals * C11 B intermetallics Subject RIV: BM - Solid Matter Physics ; Magnetism

  4. Lattice defects in V–Ti BCC alloys before and after hydrogenation

    Energy Technology Data Exchange (ETDEWEB)

    Matsuda, Junko, E-mail: junko.matsuda@i2cner.kyushu-u.ac.jp [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Akiba, Etsuo [International Institute for Carbon-Neutral Energy Research (WPI-I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan); Department of Mechanical Engineering, Faculty of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395 (Japan)

    2013-12-25

    Highlights: •Strain contrast with spacing smaller than 20 nm is observed in as-cast and hydrogenated V–Ti alloys. •Twin boundaries and stacking faults are introduced into the V–Ti alloys after hydrogenation. •These planar defects are formed due to accommodation of shear stress during hydrogenation. •Densities of twin boundaries are higher in the alloys with smaller contents of V. •Effective absorbing capacities at ambient condition depend on the densities of twin boundaries. -- Abstract: Microstructures of V–Ti BCC alloys before and after hydrogenation/dehydrogenation are investigated using transmission electron microscopy. Strain contrast with spacing smaller than 20 nm is observed both in the as-cast alloys and hydrogenated alloys. Twin boundaries and stacking faults with spacing of 5–20 nm are introduced into the V–Ti BCC alloys after hydrogenation. These are parallel to {11"¯1} planes of FCC hydrides. The twin boundaries and stacking faults are formed due to the accommodation of shear stress during hydrogenation accompanied by large anisotropic expansion along the c-axis direction in V–Ti BCC alloys. Density of twin boundaries is high in the alloys with small contents of V, which have a small effective hydrogen capacity at ambient condition. Dependence of microstructure evolution in the V–Ti alloys during hydrogenation on the V/Ti ratio is also discussed with the thermodynamic stabilities from measurements of Pressure–Composition isotherms and mechanical properties.

  5. The anisotropic quantum spin-1/2 Heisenberg antiferromagnet in the presence of a longitudinal field on a bcc lattice

    International Nuclear Information System (INIS)

    In this work we study the critical behavior of the quantum spin-1/2 anisotropic Heisenberg antiferromagnet in the presence of a longitudinal field on a body centered cubic (bcc) lattice as a function of temperature, anisotropy parameter (Δ) and magnetic field (H), where Δ=0 and 1 correspond the isotropic Heisenberg and Ising models, respectively. We use the framework of the differential operator technique in the effective-field theory with finite cluster of N=4 spins (EFT-4). The staggered ms=(mA−mB)/2 and total m=(mA+mB)/2 magnetizations are numerically calculated, where in the limit of ms→0 the critical line TN(H,Δ) is obtained. The phase diagram in the T−H plane is discussed as a function of the parameter Δ for all values of H∈[0,Hc(Δ)], where Hc(Δ) correspond the critical field (TN=0). Special focus is given in the low temperature region, where a reentrant behavior is observed around of H=Hc(Δ)≥Hc(Δ=1)=8J in the Ising limit, results in accordance with Monte Carlo simulation, and also was observed for all values of Δ∈[0,1]. This reentrant behavior increases with increase of the anisotropy parameter Δ. In the limit of low field, our results for the Heisenberg limit are compared with series expansion values. - Highlights: ► In the lat decade there has been a great interest in the physics of the quantum phase transition in spins system. ► Effective-field theory in cluster with N=4 spins is generalized to treat the quantum spin-1/2 Heisenberg model. ► We have obtained phase diagram at finite temperature for the quantum spin-1/2 antiferromagnet Heisenberg model as a bcc lattice.

  6. The anisotropic quantum spin-1/2 Heisenberg antiferromagnet in the presence of a longitudinal field on a bcc lattice

    Energy Technology Data Exchange (ETDEWEB)

    Neto, Minos A., E-mail: minos@pq.cnpq.br [Departamento de Fisica, Universidade Federal do Amazonas, 3000, Japiim, Manaus, 69077-000 AM (Brazil); Roberto Viana, J., E-mail: vianafisica@bol.com.br [Departamento de Fisica, Universidade Federal do Amazonas, 3000, Japiim, Manaus, 69077-000 AM (Brazil); Ricardo de Sousa, J., E-mail: jsousa@edu.ufam.br [Departamento de Fisica, Universidade Federal do Amazonas, 3000, Japiim, Manaus, 69077-000 AM (Brazil); National Institute of Science and Technology for Complex Systems, 3000, Japiim, Manaus, 69077-000 AM (Brazil)

    2012-08-15

    In this work we study the critical behavior of the quantum spin-1/2 anisotropic Heisenberg antiferromagnet in the presence of a longitudinal field on a body centered cubic (bcc) lattice as a function of temperature, anisotropy parameter ({Delta}) and magnetic field (H), where {Delta}=0 and 1 correspond the isotropic Heisenberg and Ising models, respectively. We use the framework of the differential operator technique in the effective-field theory with finite cluster of N=4 spins (EFT-4). The staggered m{sub s}=(m{sub A}-m{sub B})/2 and total m=(m{sub A}+m{sub B})/2 magnetizations are numerically calculated, where in the limit of m{sub s}{yields}0 the critical line T{sub N}(H,{Delta}) is obtained. The phase diagram in the T-H plane is discussed as a function of the parameter {Delta} for all values of H Element-Of [0,H{sub c}({Delta})], where H{sub c}({Delta}) correspond the critical field (T{sub N}=0). Special focus is given in the low temperature region, where a reentrant behavior is observed around of H=H{sub c}({Delta}){>=}H{sub c}({Delta}=1)=8J in the Ising limit, results in accordance with Monte Carlo simulation, and also was observed for all values of {Delta} Element-Of [0,1]. This reentrant behavior increases with increase of the anisotropy parameter {Delta}. In the limit of low field, our results for the Heisenberg limit are compared with series expansion values. - Highlights: Black-Right-Pointing-Pointer In the lat decade there has been a great interest in the physics of the quantum phase transition in spins system. Black-Right-Pointing-Pointer Effective-field theory in cluster with N=4 spins is generalized to treat the quantum spin-1/2 Heisenberg model. Black-Right-Pointing-Pointer We have obtained phase diagram at finite temperature for the quantum spin-1/2 antiferromagnet Heisenberg model as a bcc lattice.

  7. Scalar-product cluster variation method layer formulation for the irregular tetrahedron cluster in bcc lattices

    International Nuclear Information System (INIS)

    The scalar-product cluster variation method (SP-CVM) for calculation of antiphase boundary (APB) energies has been extended for application to {001} APBs in the body-centered cubic lattice using the irregular tetrahedron cluster approximation. In order to do so, the proof of the SP-CVM relation has been updated to include the cases where the domain interface consists of more than one plane of atoms (i.e., it consists of a layer of atoms). The algorithm has been developed for the cases of thermal APBs with APB vectors a0A2 and a0A2/2. It is then applied, as an illustration, to the determination of APB energies in isothermal calculations in the Fe-Al system

  8. A simple method for determining the lattice parameter and chemical composition in ternary bcc-Fe rich nanocrystals

    Energy Technology Data Exchange (ETDEWEB)

    Moya, Javier A., E-mail: jmoya.fi.uba@gmail.com [Grupo Interdisciplinario en Materiales-IESIING, Universidad Católica de Salta, INTECIN UBA-CONICET, Salta (Argentina); Gamarra Caramella, Soledad; Marta, Leonardo J. [Grupo Interdisciplinario en Materiales-IESIING, Universidad Católica de Salta, INTECIN UBA-CONICET, Salta (Argentina); Berejnoi, Carlos [Universidad Nacional de Salta, Facultad de Ingeniería, Salta (Argentina)

    2015-05-15

    Highlights: • A method for determining composition in ternary nanocrystals is presented. • X-ray diffraction and Mössbauer spectroscopy data were employed. • We perform theoretical charts for lattice parameter of Fe-rich ternary alloys. • A linear relationship in lattice parameter for binary alloys is evaluated. • A parabolic relationship is proposed for the Fe–Co–Si alloy. - Abstract: Charts containing lattice parameters of Fe{sub 1−x}(M,N){sub x} ternary systems with M and N = Si, Al, Ge or Co, and 0 ⩽ x ⩽ ∼0.3, were developed by implementing a linear relationship between the respective binary alloys with the same solute content of the ternary one. Charts were validated with experimental data obtained from literature. For the Fe–Co–Si system, the linear relationship does not fit the experimental data. For the other systems (except the Fe–Co–Ge one where no experimental data was found), the lineal relationship constitute a very good approximation. Using these charts and the lattice parameter data obtained from X-ray diffraction technique combining with the solute content data obtained from Mössbauer spectroscopy technique it is possible to determine the chemical composition of nanograins in soft magnetic nanocomposite materials and some examples are provided.

  9. Properties of Zr – 12.5 % Nb and Zr – 25 % Nb Alloys with hcp and bcc Lattices: ab-initio Modeling

    Directory of Open Access Journals (Sweden)

    V.O. Kharchenko

    2012-06-01

    Full Text Available Ab-initio calculations of the electronic structure for Zr – 12.5 % Nb and Zr – 25 % Nb alloys are done using density functional theory, method of linearized augmented plane-wave approximation and generalized gradient approximation. The structural and energetic properties, such as the electron densities, densities of states, energetically and X-ray spectra in the case of the hcp and bcc lattices are calculated. Optimal values for the lattice constants are found. The most favorable structure for each studied alloy is defined.

  10. A hierarchical microstructure due to chemical ordering in the bcc lattice: Early stages of formation in a ferritic Fe–Al–Cr–Ni–Ti alloy

    International Nuclear Information System (INIS)

    A hierarchical microstructure is obtained in an alloy with composition Fe–8.1Al–12.2Cr–1.9Mo–18.2Ni–2.0Ti (wt.%) processed by melt-spinning. The evolution of the precipitation pathways is investigated using transmission electron microscopy (TEM) techniques, atom probe tomography (APT) and first-principles thermodynamic calculations. As-solidified ribbons exhibit a random dispersion of B2-ordered precipitates (NiAl-type) in an Fe-based matrix. Subsequent aging at 700 °C yields nucleation and growth of the L21-phase (Ni2TiAl-type) within the primary B2-precipitates, leading to a microstructure exhibiting three types of hierarchy: (i) a structural hierarchy due to chemical ordering, with a chemically disordered matrix of bcc-Fe (A2), the nearest-neighbor (NN) ordered B2-precipitates (NiAl-type) and the next nearest-neighbor (NNN) ordered L21-precipitates (Ni2TiAl-type) within B2, (ii) a dimensional hierarchy with a continuous bcc-Fe matrix, coherently embedded B2-precipitates, with a size range of 60–200 nm and the coherent precipitate substructure, with L21-phase and dimensions of 15–20 nm. (iii) A spatial hierarchy where B2-precipitates are embedded in the bcc-Fe matrix and L21-precipitates nucleate and grow only within B2-precipitates. In addition, it is verified that the interface between B2 and L21 is coherent and adopts a diffuse structural profile. Monte-Carlo simulations reproduce these observations and it is found that interface energies of B2 and L21 reduce from 50 mJ/m2 at 0 K to 11 mJ/m2 at 973 K. Kinetic-Monte-Carlo simulations support the interpretation of the experimental results that the L21 nucleates within the B2 phase

  11. Gas-bubble superlattice formation in bcc metals

    International Nuclear Information System (INIS)

    The spatial ordering of small helium bubbles (diameter 1.5-2.0 nm) produced in the bcc metals V, W, Mo, Cr, Fe and Ta by ion implantation with 30-50 keV He+ is studied using transmission electron microscopy (TEM) and earlier studies are reappraised. Implantations are at temperatures in the range 300-773 K. Gas-bubble ordering onto {110} planes is observed in all the metals studied. For V, W and Mo, the bubbles order fully in three dimensions to form a bcc gas-bubble superlattice oriented parallel with the metal lattice. A similar conclusion is reached also for Cr, Fe and Ta although the study of these metals is less detailed. The bubble lattice parameters are found from bubble spacings determined from electron diffraction patterns. The results, confirmed from bright-field micrographs, are as follows: V, similar 3.9 nm at 300 K; W, similar 6.2 nm at 775 K; Mo, similar 6.2 nm at 675 K; Cr, similar 5.1 nm at 300 K; Fe, similar 6.0 nm at 300 K; and Ta, similar 6.4 nm at 575 K. The results suggest that ordered bcc bubble superlattices are a consistent feature in bcc metals following high-dose implantation with helium at temperatures ≅0.2Tm, where Tm is the melting temperature of the metal. ((orig.))

  12. Atomic displacements in bcc dilute alloys

    Indian Academy of Sciences (India)

    Hitesh Sharma; S Prakash

    2007-04-01

    We present here a systematic investigation of the atomic displacements in bcc transition metal (TM) dilute alloys. We have calculated the atomic displacements in bcc (V, Cr, Fe, Nb, Mo, Ta and W) transition metals (TMs) due to 3d, 4d and 5d TMs at the substitutional site using the Kanzaki lattice static method. Wills and Harrison interatomic potential is used to calculate the atomic force constants, the dynamical matrix and the impurity-induced forces. We have thoroughly investigated the atomic displacements using impurities from 3d, 4d and 5d series in the same host metal and the same impurity in different hosts. We have observed a systematic pattern in the atomic displacements for Cr-, Fe-, Nb-, Mo-, Ta- and W-based dilute alloys. The atomic displacements are found to increase with increase in the number of d electrons for all alloys considered except for V dilute alloys. The 3d impurities are found to be more easily dissolved in the 3d host metals than 4d or 5d TMs whereas 4d and 5d impurities show more solubility in 4d and 5d TMs. In general, the relaxation energy calculation suggests that impurities may be easily solvable in 5d TM hosts when compared to 3d or 4d TMs.

  13. First-principles thermoelasticity of bcc iron under pressure

    OpenAIRE

    Sha, Xianwei; Cohen, R. E.

    2006-01-01

    We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the first-principles linear response linear-muffin-tin-orbital method and the generalized-gradient approximation. We include the electronic excitation contributions to the free energy from the band structures, and phonon contributions from quasi-harmonic lattice dynamics. W...

  14. bcc cobalt: Metastable phase or forced structure?

    Science.gov (United States)

    Liu, Amy Y.; Singh, David J.

    1993-05-01

    General potential linearized augmented plane wave calculations of the elastic and magnetic properties of body-centered-cubic (bcc) Co are presented and discussed. Particular attention is given to the nature of the stability of bcc Co films that have been grown epitaxially on GaAs substrates. The bcc structural phase of Co, which is not found in nature, is calculated to be unstable with respect to a tetragonal distortion that transforms it continuously into the face-centered-cubic (fcc) phase. This means that bcc Co is not a true metastable phase of bulk Co. The thinner films of bcc Co that have been synthesized are more properly termed forced structures. We speculate that the few existing thick (up to 357 Å) samples of bcc Co are stabilized by the presence of impurities or other defects. This is further supported by discrepancies between the measured and calculated magnetic moments in bcc Co.

  15. Magnetism in bcc Fe-Al alloy

    Energy Technology Data Exchange (ETDEWEB)

    Elzain, M.E. [Sultan Qaboos Univ., Al-Khod (Oman). Dept. of Phys.; Yousif, A.A. [Sultan Qaboos Univ., Al-Khod (Oman). Dept. of Phys.

    1994-11-01

    The magnetic moment {mu}, hyperfine field B{sub hf} and isomer shift IS at the Fe site in bcc Fe-Al alloys were calculated from first principle. Contrary to the belief that Al atoms reside in the iron lattice as magnetic holes, it was found that the local magnetic moment of Fe is decreased when Al is at a nearest neighbour site (NN), while it increases if Al is at a next-nearest neighbour site (NNN). Consequently, the average {mu} per Fe atom was found to be, initially, independent of Al content. Assuming a linear dependence of {mu}{sub Fe} on the number of Al atoms at NN and NNN sites, we calculated the average {mu}, which was found to agree with experimental results of cold worked alloys for disordered Fe-Al alloy. On the other hand, antiferromagnetic coupling appears in the CsCl ordered structures. The average B{sub hf} was also calculated and compared to experimental data and the trends in the IS are considered. (orig.)

  16. Preparation of metastable bcc permalloy epitaxial thin films on GaAs(011){sub B3} single-crystal substrates

    Energy Technology Data Exchange (ETDEWEB)

    Ohtake, Mitsuru, E-mail: ohtake@futamoto.elect.chuo-u.ac.jp [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Higuchi, Jumpei; Yabuhara, Osamu [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

    2011-09-30

    Permalloy (Py) single-crystal films with bcc structure were obtained on GaAs(011){sub B3} single-crystal substrates by ultra high vacuum rf magnetron sputtering. The film growth and the detailed film structures were investigated by refection high energy electron diffraction and pole figure X-ray diffraction. bcc-Py films epitaxially grow on the substrates in the orientation relationship of Py(011)[011-bar]{sub bcc} || GaAs(011)[011-bar]{sub B3}. The lattice constant of bcc-Py film is determined to be a = 0.291 nm. With increasing the film thickness, parts of the bcc crystal transform into more stable fcc structure by atomic displacement parallel to the bcc{l_brace}011{r_brace} close-packed planes. The resulting film thus consists of a mixture of bcc and fcc crystals. The phase transformation mechanism is discussed based on the experimental results. The in-plane magnetization properties reflecting the magnetocrystalline anisotropy of bcc-Py crystal are observed for the Py films grown on GaAs(011){sub B3} substrates.

  17. Preparation of metastable bcc permalloy epitaxial thin films on GaAs(011)B3 single-crystal substrates

    International Nuclear Information System (INIS)

    Permalloy (Py) single-crystal films with bcc structure were obtained on GaAs(011)B3 single-crystal substrates by ultra high vacuum rf magnetron sputtering. The film growth and the detailed film structures were investigated by refection high energy electron diffraction and pole figure X-ray diffraction. bcc-Py films epitaxially grow on the substrates in the orientation relationship of Py(011)[011-bar]bcc || GaAs(011)[011-bar]B3. The lattice constant of bcc-Py film is determined to be a = 0.291 nm. With increasing the film thickness, parts of the bcc crystal transform into more stable fcc structure by atomic displacement parallel to the bcc{011} close-packed planes. The resulting film thus consists of a mixture of bcc and fcc crystals. The phase transformation mechanism is discussed based on the experimental results. The in-plane magnetization properties reflecting the magnetocrystalline anisotropy of bcc-Py crystal are observed for the Py films grown on GaAs(011)B3 substrates.

  18. THE CHANGES OF BARRIER ENERGY IN FCC→BCC PHASE TRANSFORMATION BY SHEAR STRESSES

    OpenAIRE

    Kazanç, Sefa; ÖZGEN, Soner

    2010-01-01

    ABSTRACT The Lattice energy of a cubic nickel crystal has been calculated by using the embedded atom method. The embedding energy has been determined by means of quantum mechanical approximations. The lattice energy changes of the static structure including 864 atoms with Bain  and shear stresses have been obtained. The energies of the fcc and bcc phases caused by Bain stress have been compared. The variation of the barrier energy required for the transition between these structures has ...

  19. First-principles study of interactions between substitutional solutes in bcc iron

    Science.gov (United States)

    Gorbatov, O. I.; Delandar, A. Hosseinzadeh; Gornostyrev, Yu N.; Ruban, A. V.; Korzhavyi, P. A.

    2016-07-01

    Using density functional theory based calculations, employing the locally self-consistent Green's function method and the projected augmented wave method, we develop a database of solute-solute interactions in dilute alloys of bcc Fe. Interactions within the first three coordination shells are computed for the ferromagnetic state as well as for the paramagnetic (disordered local moment) state of the iron matrix. The contribution of lattice relaxations to the defect interaction energy is investigated in the ferromagnetic state. Implications of the obtained results for modeling the phenomena of point defect clustering and phase precipitation in bcc Fe-based alloys and steel are discussed.

  20. Displacive processes in systems with bcc patent lattice

    Czech Academy of Sciences Publication Activity Database

    Paidar, Václav

    2011-01-01

    Roč. 56, č. 6 (2011), s. 841-851. ISSN 0079-6425 R&D Projects: GA AV ČR IAA100100920 Institutional research plan: CEZ:AV0Z10100520 Keywords : diffusionless phase transformations * displacive processes * gamma surfaces Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 18.216, year: 2011

  1. Extended Finnis-Sinclair potential for bcc and fcc metals and alloys

    International Nuclear Information System (INIS)

    We propose an extended Finnis-Sinclair (FS) potential by extending the repulsive term into a sextic polynomial for enhancing the repulsive interaction and adding a quartic term to describe the electronic density function. It turns out that for bcc metals the proposed potential not only overcomes the 'soft' behaviour of the original FS potential, but also performs better than the modified FS one by Ackland et al, and that for fcc metals the proposed potential is able to reproduce the lattice constants, cohesive energies, elastic constant, vacancy formation energies, equations of state, pressure-volume relationships, melting points and melting heats. Moreover, for some fcc-bcc systems, e.g. the Ag-refractory metal systems, the lattice constants, cohesive energies and elastic constants of some alloys are reproduced by the proposed potential and are quite compatible with those directly determined by ab initio calculations

  2. Microstructural studies of hydrogen and deuterium in bcc refractory metals

    International Nuclear Information System (INIS)

    Over the past four years this research has been principally concerned with uncovering the microstructural atomic arrangements in alloys of hydrogen and deuterium with bcc refractory metals. Because these are interstitial phases in which the host metal lattice is substantially deformed by the incorporation of the H(D) atoms, there are pronounced x-ray scattering effects. X-ray diffraction has, therefore, been the main structural tool. A main objective of the project has been to determine the degree to which phase relations and solid solution properties in metal-hydride alloys depend upon the hydrogen-hydrogen interaction via the displacement field of the metal atoms. This has often included the elucidation of subtle thermodynamic properties which are revealed in structural studies

  3. Diffusion simulation of Cr-Fe bcc systems at atomic level using a random walk alogorithm

    OpenAIRE

    San Sebastián, I; Aldazabal, J.; Capdevila, Carlos; García de Andrés, Carlos

    2008-01-01

    This paper proposes a model to simulate the diffusion of impurities in bcc atomic lattices. It works with threedimensional volume divided in small cubic elements (voxels), containing more than one atomic cell each. Once the domain is discretized, impurities jump for one voxel to another according to certain probability that takes into account the composition and geometry of the target voxel. In present work, model was applied to prismatic volume, and in order to ded...

  4. An alternative explanation for epitaxial growth. The case of fcc(111) on bcc(110)

    DEFF Research Database (Denmark)

    Grey, F.; Bohr, J.

    Starting from basic observations concerning commensurate structures, a simple explanation is given for the existence of energetically stable states of an fcc(111) adsorbate on a bcc(110) substrate, as a function of the mismatch and relative orientation of the two lattices. Numerical simulations a...... used to show how epitaxially rotated phases are favoured due to finite-size effects, and how adsorbate relaxation stabilizes higher-order commensurate structures....

  5. Bcc-fcc structure transition of Te

    International Nuclear Information System (INIS)

    Using the synchrotron radiation x-ray powder diffraction technique, the structure phase transition of Te has been investigated at pressure up to 330 GPa and at 298 K. The phase transition from the bcc (Te-V) to a new high-pressure phase (Te-VI) was found at 100 GPa and the structure of the new phase was suggested to be a superlattice of the fcc structure. The Te-VI phase further transformed to the fcc phase (Te-VII) at 255 GPa with disappearance of satellite peaks. Since for group 16 elements, it has been considered that the structure of the highest pressure phase is bcc, the present results provided new information about the high-pressure behaviour of these elements.

  6. Monte Carlo simulation of atomic aggregates formation in model bcc binary alloys. Preliminary report

    International Nuclear Information System (INIS)

    By means of the Monte Carlo simulation an atomistic description of the structure of model bcc binary alloys was made. We used ABV model of the alloy where the approach of pair interaction to first neighbours with constant ordering energy is assumed. The dynamics was introduced by means of a vacancy that interchanges of place with nearest neighbouring atoms. The simulations were made in a bcc lattice with 128, 1024, 8192 and 16000 sites, applying periodic boundary conditions to avoid edge effects. We calculate the formation probabilities of different atomic aggregate A9-m Bm (m = 0, 1, 2,... 9) as function of concentration of the components and the temperature. In some regions of temperature and concentration, compositional and thermal polymorphism of aggregates is observed. (author)

  7. Atomic mechanism of homogeneous melting of bcc Fe at the limit of superheating

    International Nuclear Information System (INIS)

    Atomic mechanism of homogeneous melting of bcc Fe is studied via monitoring spatiotemporal arrangements of the liquid-like atoms, which are detected by the Lindemann criterion of melting, during the heating process. Calculations are performed by molecular dynamics (MD) simulations. Calculations show that liquid-like atoms occur randomly in the crystalline matrix at temperature far below the melting point due to local instability of the crystalline lattice. Number of liquid-like atoms increases with increasing temperature and they have a tendency to form clusters. Subsequently, a single percolated liquid-like cluster is formed in the crystalline model and at the melting point 99% atoms in the model become liquid-like to form a liquid phase. Melting is also accompanied by the sudden changes in various static and thermodynamic quantities. However, total melting is reached just at the point above the melting one. Three characteristic temperatures of the homogeneous melting of bcc Fe are determined.

  8. Behaviour of bcc technical superconductors under dynamic mechanical stress

    International Nuclear Information System (INIS)

    The behavior of bcc technical superconductors NbTi, NbZr and Nb under dynamic mechanical stress was investigated using two measuring techniques. In shot-sample training experiments the load was measured at which, in wire samples with a transport current applied, normal transitions occured in succesive straining cycles. Complementary, the acoustic emission from superconductors was monitored during strain at 4.2 K. A mechanism based on the formation of a stress induced shear transformation was proposed to account for the training behavior. This partially reversible shearing of the lattice is not sufficient to furnish the required energy for transition in the normal state but it may be detected by means of acoustic emission. On the other hand, a time correlation between acoustic emission and normal transition was found although training behavior and emission responded differently to the same metallurgical treatment. The experiments strongly indicate that the mechanism directly responsible for local energy release is microyielding, induced by the shear transformation. The stress relaxation which accompanies this transformation results in an increased load on the rest of the sample cross-section. Consequently microyielding caused by the transformation could occur in that region of the sample without being detected on the stress-strain curve. This would result in a sufficient release of energy to increase the sample temperature above its critical value. (orig./HP)

  9. Titanium's high-temperature elastic constants through the hcp-bcc phase transformation

    International Nuclear Information System (INIS)

    The five independent elastic constants of hexagonal monocrystal titanium were determined up to the phase-transformation temperature, and the two isotropic elastic constants of polycrystalline titanium were determined beyond, up to 1300 K. Anomalous temperature dependences were observed just below the phase-transformation temperature: C11 and C66 increase with increasing temperature whereas C33 and C44 remarkably decrease, for example. To determine the Cij, we used the free-vibration resonance frequencies obtained by electromagnetic acoustic resonance. After the phase transformation, the resonance frequencies changed little with the temperature increase, showing that the bcc-phase elastic constants change little with temperature. The polycrystalline elastic constants remained unchanged up to 1300 K after the phase transformation. The anomalous temperature dependence near the transformation is interpreted in terms of the small c/a ratio of the hcp phase and change of the atomic distances to meet the Burgers lattice relationship. Temperature-insensitive elastic constants in the bcc phase suggest the stabilizing of the bcc phase with increasing temperature

  10. Hot electron spin attenuation lengths of bcc Fe34Co66-Room temperature Magnetocurrent of 1200%

    International Nuclear Information System (INIS)

    We investigate spin-dependent hot electron transport through metallic epitaxial spin valves by ballistic electron magnetic microscopy (BEMM). By variation of the thickness of one of the ferromagnetic layers we determine the spin dependent attenuation lengths which reflect hot electron transport along the vicinity of the [1 0 0]-axis of the bcc Fe34Co66 lattice. The majority spin attenuation length is more than 6 times larger than that of the minority spins within the measured energy interval of 1.3 up to 2 eV above the Fermi level. Consequently a Magnetocurrent effect exceeding 1200% accompanied by a monotonic bias voltage behavior is observed at room temperature.

  11. The Material Orientation Relationship for the BCC-HCP Transition

    OpenAIRE

    Kashchenko, M. P.; Chashchina, V. G.

    2007-01-01

    The dynamical model of forming of martensitic crystals for the bcc-hcp transition is offered. It is shown that all macroscopic morphological characters (the habit plane, the macroshear and the orientational relationship) are expressed through elastic moduluses Cij of an initial bcc phase.

  12. Temperature dependence of enthalpies and entropies of formation and migration of mono-vacancy in BCC iron

    International Nuclear Information System (INIS)

    Entropies and enthalpies of vacancy formation and diffusion in BCC iron are calculated for each temperature directly from free-energies using phase-space trajectories obtained from spin–lattice dynamics simulations. Magnon contributions are found to be particularly substantial in the temperature regime near the α−β (ferro/para-magnetic) transition. Strong temperature dependence and singular behavior can be seen in this temperature regime, reflecting magnon softening effects. Temperature dependence of the lattice component in this regime is also much more significant compared to previous estimations based on Arrhenius-type fitting. Similar effects on activation processes involving other irradiation-produced defects in magnetic materials are expected

  13. Slip transmission in bcc FeCr polycrystal

    Energy Technology Data Exchange (ETDEWEB)

    Patriarca, Luca, E-mail: luca.patriarca@polimi.it [Politecnico di Milano, Department of Mechanical Engineering, Via La Masa 34, I-20156 Milano (Italy); Abuzaid, Wael; Sehitoglu, Huseyin [Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, 1206W. Green St., Urbana, IL 61801 (United States); Maier, Hans J. [Institut für Werkstoffkunde, Leibniz Universität Hannover, An der Universität 2, D-30823 Garbsen (Germany)

    2013-12-20

    Grain boundaries induce heterogeneities in the deformation response of polycrystals. Studying these local variations in response, measured through high resolution strain measurement techniques, is important and can improve our understanding of fatigue damage initiation in the vicinity of grain boundaries and material hardening. In this work, strain fields across grain boundaries were measured using advanced digital image correlation techniques. In conjunction with strain measurements, grain orientations from electron back-scattered diffraction were used to establish the dislocation reactions at each boundary, providing the corresponding residual Burgers vectors due to slip transmission across the interfaces. A close correlation was found between the magnitude of the residual Burgers vector and the local strain change across the boundary. When the residual Burgers vector magnitude (with respect to the lattice spacing) exceeds 1.0, the high strains on one side of the boundary are paired with low strains across the boundary, indicating the difficulties for slip dislocations to penetrate the grain interfaces. When the residual Burgers vector approaches zero, the strain fields vary smoothly across the boundary due to limited resistance to slip transmission. The results suggest that the residual Burgers vector magnitude, which relates to the GB (Grain Boundary) resistance to slip transmission, enables a quantitative analysis of the accumulation of strain at the microstructural level and the development of strain heterogeneities across grain boundaries. The results are presented for FeCr bcc alloy which exhibits single slip per grain making the measurements and dislocation reactions rather straightforward. The work points to the need to incorporate details of slip dislocation–grain boundary interaction (slip transmission) in modeling research.

  14. Soft magnetic properties of nanocrystalline bcc Fe-Zr-B and Fe-M-B-Cu (M=transition metal) alloys with high saturation magnetization (invited)

    International Nuclear Information System (INIS)

    A mostly single bcc phase with nanoscale grain sizes of 10 to 20 nm was found to form by annealing amorphous Fe-Zr-B, Fe-Hf-B, and Fe-M-B-Cu(M=Ti, Zr, Hf, Nb, and Ta) alloys for 3.6 ks in the range of 723 to 923 K. The high permeability (μe) above 10 000 at 1 kHz combined with high saturation magnetization (Bs) above 1.5 T was obtained for the bcc alloys. The highest μe and Bs values reach 14 000 and 1.7 T for Fe91Zr7B2, 20 000 and 1.55 T for Fe87Zr7B5Cu1, and 48 000 and 1.52 T for Fe86Zr7B6Cu1. Magnetostriction (λs) decreases significantly by the phase transition from amorphous to bcc phase and is measured to be 1 x 10-6 for the bcc Fe86Zr7B6Cu1 alloy. The small λs as well as the small grain size is concluded to be the reason for the good soft magnetic properties. The lattice parameter of this bcc phase is 0.2870 nm being larger than that of pure α-Fe. The small λs seems to be achieved by the dissolution of solute elements above an equilibrium solubility limit. The bcc Fe86Zr7B6Cu1 alloy also shows the low core loss of 0.066 W/kg at 1 T and 50 Hz, which is considerably smaller than that of amorphous Fe78Si9B13 and bcc Fe-3.5mass%Si alloys in practical uses as core materials in transformer

  15. The nanostructure and hydrogenation reaction of Mg50Co50 BCC alloy prepared by ball-milling

    Science.gov (United States)

    Matsuda, J.; Shao, H.; Nakamura, Y.; Akiba, E.

    2009-05-01

    Mg50Co50 alloy before and after hydrogenation was investigated by means of transmission electron microscopy (TEM). Mg50Co50 alloy before hydrogenation was found to contain crystals not larger than 5 nm in size. Selected-area electron diffraction patterns (SAEDPs) revealed that these nanocrystals have a body-centered cubic (BCC) structure with a lattice parameter of about 0.3 nm. Distribution of Mg and Co elements in the Mg50Co50 alloy was uniform, indicated by energy dispersive x-ray spectroscopy (EDS) analysis. Crystallization and decomposition occurred in the Mg50Co50 alloy during hydrogenation. A large number of crystals larger than 10 nm were observed in the hydrogenated sample. The SAEDPs showed polycrystalline rings corresponding to the BCC phase and the Co metal phase. The existence of Mg-rich Mg-Co crystals and Co particles was also confirmed by TEM-EDS analysis.

  16. First-principles calculation on the diffusion of hydrogen along a screw dislocation core in BCC iron

    International Nuclear Information System (INIS)

    The new boundary condition for a single screw dislocation core in BCC iron has been devised to calculate the diffusion of hydrogen using the first principles calculation. It is found that the core structure of a screw dislocation changes drastically by extension due to the presence of high density hydrogen atoms in the core region. Also, we searched the diffusion path of a hydrogen atom from the surrounding trapping lattice site to the core of a screw dislocation, and found that there is the large energy barrier of 0.25eV. We conclude that the diffusion of hydrogen atoms along the core of a screw dislocation is very unlikely to occur in BCC iron. (author)

  17. Diffusion simulation of Cr-Fe bcc systems at atomic level using a random walk algorithm

    Energy Technology Data Exchange (ETDEWEB)

    San Sebastian, I.; Aldazabal, J. [CEIT and Tecnun (University of Navarra), San Sebastian (Spain); Capdevila, C.; Garcia-Mateo, C. [MATERALIA Research Group, Department of Physical Metallurgy, Centro Nacional de Investigaciones Metalurgicas (CENIM-CSIC), Avda. Gregorio del Amo 8, 28040 Madrid (Spain)

    2008-06-15

    This paper proposes a model to simulate the diffusion of impurities in bcc atomic lattices. It works with three-dimensional volume, divided in small cubic elements (voxels), containing more than one atomic cell each. Once the domain is discretized, impurities jump from one voxel to another according to certain probability that takes into account the composition and geometry of the target voxel. In the present work, a model was applied to a prismatic volume and in order to deduce the relationship between the atomic jumping frequency and the temperature two different cases were studied. One consists of a Fe matrix with Cr impurities, and the other is based on a Cr matrix with Fe impurities. Results obtained from these simulations were compared with profiles obtained by Dictra software. Results for the atomic jumping frequencies were fitted to an Arrhenius type equation, as shown in following expressions: From these equations it is possible to obtain an activation energy for the atomic jumping phenomenon of {proportional_to}306 kJ/mol and {proportional_to}411 kJ/mol for the Fe-matrix and Cr-matrix systems, respectively. These energies match the empirical measured values for the diffusion of Cr and Fe impurities, 250 kJ/mol and 407 kJ/mol, respectively. Results obtained in this work assure that the proposed model is suitable for simulating the three-dimensional diffusion of substitutional impurities in Cr and Fe bcc systems. It could be easily expanded to other bcc matrix systems. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. Theoretical elastic moduli of ferromagnetic bcc Fe alloys.

    Science.gov (United States)

    Zhang, Hualei; Punkkinen, Marko P J; Johansson, Börje; Vitos, Levente

    2010-07-14

    The polycrystalline elastic parameters of ferromagnetic Fe(1-x)M(x) (M = Al, Si, V, Cr, Mn, Co, Ni, Rh; 0 ≤ x ≤ 0.1) random alloys in the body centered cubic (bcc) crystallographic phase have been calculated using first-principles alloy theory in combination with statistical averaging methods. With a few exceptions, the agreement between the calculated and the available experimental data for the polycrystalline aggregates is satisfactory. All additions considered here decrease the bulk modulus (B) and Poisson's ratio (ν) of bcc Fe. The complex composition dependence of the C(44) single-crystal elastic constant is reflected in the polycrystalline shear modulus (G), Young's modulus (E), and Debye temperature (Θ). The polycrystalline anisotropy of bcc Fe is increased by all additions, and Al, Si, Ni, and Rh yield the largest alloying effects. PMID:21399255

  19. First-principles calculation on binding energy of an interstitial hydrogen atom around a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    The binding energy of an interstitial hydrogen atom at various lattice sites around the a0/2[111] screw dislocation core in BCC iron has been determined using the first-principles calculation. The calculation was based on the core structure of a screw dislocation with symmetric displacement field, which was obtained using the large-scale supercell containing 231 atoms and 1 x 1 x 4 k-point samplings. The binding or trapping energy of a hydrogen atom at both the t-site (tetrahedral site) and o-site (octahedral site) near a core is found to be approximately 0.2 eV. (author)

  20. The energetic and structural properties of bcc NiCu, FeCu alloys: a first-principles study

    OpenAIRE

    Xie, Yao-Ping; Zhao, Shi-Jin

    2011-01-01

    Using special quasirandom structures (SQS's), we perform first-principles calculations studying the metastable bcc NiCu and FeCu alloys which occur in Fe-Cu-Ni alloy steels as precipitated second phase. The mixing enthalpies, density of state, and equilibrium lattice parameters of these alloys are reported. The results show that quasi-chemical approach and vegard rule can well predict the energetic and structural properties of FeCu alloys but fail to yield that of NiCu. The reason rests with ...

  1. Hot electron spin attenuation lengths of bcc Fe34Co66—Room temperature Magnetocurrent of 1200%

    Science.gov (United States)

    Heindl, E.; Kefes, C.; Soda, M.; Vancea, J.; Back, C. H.

    2009-11-01

    We investigate spin-dependent hot electron transport through metallic epitaxial spin valves by ballistic electron magnetic microscopy (BEMM). By variation of the thickness of one of the ferromagnetic layers we determine the spin dependent attenuation lengths which reflect hot electron transport along the vicinity of the [1 0 0]-axis of the bcc Fe34Co66 lattice. The majority spin attenuation length is more than 6 times larger than that of the minority spins within the measured energy interval of 1.3 up to 2 eV above the Fermi level. Consequently a Magnetocurrent effect exceeding 1200% accompanied by a monotonic bias voltage behavior is observed at room temperature.

  2. Crystallographic Lattice Boltzmann Method

    Science.gov (United States)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-01-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows. PMID:27251098

  3. Crystallographic Lattice Boltzmann Method

    Science.gov (United States)

    Namburi, Manjusha; Krithivasan, Siddharth; Ansumali, Santosh

    2016-06-01

    Current approaches to Direct Numerical Simulation (DNS) are computationally quite expensive for most realistic scientific and engineering applications of Fluid Dynamics such as automobiles or atmospheric flows. The Lattice Boltzmann Method (LBM), with its simplified kinetic descriptions, has emerged as an important tool for simulating hydrodynamics. In a heterogeneous computing environment, it is often preferred due to its flexibility and better parallel scaling. However, direct simulation of realistic applications, without the use of turbulence models, remains a distant dream even with highly efficient methods such as LBM. In LBM, a fictitious lattice with suitable isotropy in the velocity space is considered to recover Navier-Stokes hydrodynamics in macroscopic limit. The same lattice is mapped onto a cartesian grid for spatial discretization of the kinetic equation. In this paper, we present an inverted argument of the LBM, by making spatial discretization as the central theme. We argue that the optimal spatial discretization for LBM is a Body Centered Cubic (BCC) arrangement of grid points. We illustrate an order-of-magnitude gain in efficiency for LBM and thus a significant progress towards feasibility of DNS for realistic flows.

  4. Shear instabilities in perfect bcc crystals during simulated tensile tests

    Czech Academy of Sciences Publication Activity Database

    Černý, M.; Šesták, P.; Pokluda, J.; Šob, Mojmír

    2013-01-01

    Roč. 87, č. 1 (2013), 014117/1-014117/4. ISSN 1098-0121 R&D Projects: GA ČR(CZ) GAP108/12/0311 Institutional support: RVO:68081723 Keywords : instabilities * tensile test * bcc metals * ab initio calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.664, year: 2013

  5. Structure and energetics of nanoclusters in bcc-Fe containing copper, nickel and vacancies

    Energy Technology Data Exchange (ETDEWEB)

    Al-Motasem, Ahmed Tamer; Bergner, Frank; Birkenheuer, Uwe [Institute of Safety Research (Germany); Posselt, Matthias [Institute of Ion Beam and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf (Germany)

    2011-07-01

    Reactor pressure vessel (RPV) steels consist of polycrystalline bcc-Fe containing Cu, Ni and other foreign atoms. The continuous irradiation by fast neutrons leads to supersaturation of vacancies and self-interstitials and enhances the diffusion of Cu and Ni which occurs via the vacancy mechanism. These processes favor the formation of nanoclusters consisting of vacancies, Cu and Ni. The interaction of dislocations with these precipitates is considered to be the main cause of hardening and embrittlement of the RPV steels. In order to model the evolution of the precipitates under irradiation by rate theory, the energetics and thermodynamics of the clusters must be known. These data are hardly obtainable by experiments, however, they can be provided by atomic-level computer simulations. In the present work a combination of on-lattice Monte Carlo simulations and off-lattice Molecular Dynamics calculations is employed to determine structure and energetics of the nanoclusters. The atomistic simulations show that ternary clusters exhibit a shell structure with a core consisting of vacancies followed by a shell of Cu and an outer shell of Ni. Binary vacancy-Cu and Ni-Cu clusters show a similar shell structure, whereas the atomic configuration of vacancy-Ni agglomerates is completely different.

  6. Ab initio calculations of grain boundaries in bcc metals

    Science.gov (United States)

    Scheiber, Daniel; Pippan, Reinhard; Puschnig, Peter; Romaner, Lorenz

    2016-03-01

    In this study, we compute grain boundary (GB) properties for a large set of GBs in bcc transition metals with a special focus on W, Mo and Fe using ab initio density functional theory (DFT) and semi-empirical second nearest neighbour modified embedded atom method (2NN-MEAM) potentials. The GB properties include GB energies, surface energies, GB excess volume and work of separation, which we analyse and then compare to experimental data. We find that the used 2NN-MEAM potentials can predict general trends of GB properties, but do not always reproduce the GB ground state structure and energy found with DFT. In particular, our results explain the experimental finding that W and Mo prefer intergranular fracture, while other bcc metals prefer transgranular cleavage.

  7. Formation of dislocation loops during He clustering in bcc Fe

    Science.gov (United States)

    Gao, N.; Van Swygenhoven, H.; Victoria, M.; Chen, J.

    2011-11-01

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a \\frac{1}{2}\\langle 111\\rangle dislocation loop is formed as a sequential collection of crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster.

  8. Formation of dislocation loops during He clustering in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    Gao, N; Chen, J [NES-High Temperature Materials, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Van Swygenhoven, H [NUM/ASQ-Materials Science and Simulation, Paul Scherrer Institute, CH-5232 Villigen PSI (Switzerland); Victoria, M, E-mail: helena.vanswygenhoven@psi.ch [Lawrence Livermore National Laboratory, PO Box 808 L-370, Livermore, CA 94550 (United States)

    2011-11-09

    The clustering of helium in bcc (body centered cubic) iron and the growth of a helium bubble are simulated at the atomistic level for the helium-rich vacancy-poor condition. It is shown that a 1/2 <111> dislocation loop is formed as a sequential collection of <111> crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster. (fast track communication)

  9. BCC single crystal plasticity modeling and its experimental identification

    International Nuclear Information System (INIS)

    A crystal plasticity model for body-centered-cubic (BCC) single crystals, taking into account the plastic anisotropy due to non-planar spreading of screw dislocation cores is presented. In view of the longstanding contradictory statements on the deformation of BCC single crystals and their macroscopic slip planes, recent insights and developments are reported and included in this model. The flow stress of BCC single crystals shows a pronounced dependence on the crystal orientation and the temperature, mostly due to non-planar spreading of a/2(1 1 1) type screw dislocation cores. The main consequence here is the well-known violation of Schmid's law in these materials, resulting in an intrinsic anisotropic effect which is not observed in, for example, FCC materials. Experimental confrontations at the level of a single crystal are generally missing in the literature. To remedy this, uniaxial tension simulations are done at material point level for α-Fe, Mo and Nb single crystals and compared with reported experiments. Material parameters, including non-Schmid parameters, are calibrated from experimental results using a proper identification method. The model is validated for different crystal orientations and temperatures, which was not attempted before in the open literature

  10. Quasicontinuum simulation of crack propagation in bcc-Fe

    International Nuclear Information System (INIS)

    Highlights: → Multiscale simulation and literature study of fracture in bcc-Fe with 4 orientations. → Investigation of anisotropic vs. isotropic formulations of boundary conditions. → Systematical study of the influence of T-stress on crack tip mechanisms. - Abstract: We have investigated fracture in bcc-Fe through multiscale simulations. The quasicontinuum (QC) method with an embedded atom method (EAM) interatomic potential is applied. The analyses have been carried out assuming different crystallographic orientations and different T-stress under Mode I loading. Both anisotropic and isotropic formulations of the modified boundary layer (MBL) approach has here been investigated and compared. The results show that the mechanisms at the crack tip and the critical stress intensity factor KIc are sensitive to both the crystallographic orientation and whether or not the formulation of the boundary conditions are isotropic or anisotropic. Mechanisms such as cleavage crack propagation, twinning, and dislocation emission are observed in the analyses. A short literature review on atomistic and multiscale simulations of fracture in bcc-Fe has been performed and evaluated, and also compared with the current results.

  11. Quaternionic Representations of the Pyritohedral Group, Related Polyhedra and Lattices

    OpenAIRE

    Koca, Nazife Ozdes; Koca, Mehmet; Al-Mukhaini, Aida; Al-Qanobi, Amal

    2015-01-01

    We construct the fcc (face centered cubic), bcc (body centered cubic) and sc (simple cubic) lattices as the root and the weight lattices of the affine Coxeter groups W(D3) and W(B3)=Aut(D3). The rank-3 Coxeter-Weyl groups describing the point tetrahedral symmetry and the octahedral symmetry of the cubic lattices have been constructed in terms of quaternions. Reflection planes of the Coxeter-Dynkin diagrams are identified with certain planes of the unit cube. It turns out that the pyritohedral...

  12. Strain relief of heteroepitaxial bcc-Fe(001) films

    OpenAIRE

    Wedler, G.; Schneider, C. M.; Trampert, A.; Koch, R.

    2004-01-01

    The strain relief of heteroepitaxial bcc-Fe(001) films, deposited at 520-570 K onto MgO(001), has been investigated by scanning tunneling microscopy. In accordance with real-time stress measurements, the tensile misfit strain is relieved during coalescence of flat, mainly 2-3 monolayers (ML) high Fe islands at the high thickness of similar to20 ML. To accommodate the misfit between merging strain-relaxed islands, a network of 1/2[111] screw dislocations is formed. A strong barrier for disloca...

  13. Transonic twins in 3D bcc iron crystal

    Czech Academy of Sciences Publication Activity Database

    Spielmannová, Alena; Machová, Anna; Hora, Petr

    2010-01-01

    Roč. 48, č. 2 (2010), s. 296-302. ISSN 0927-0256 R&D Projects: GA AV ČR KJB200760802; GA ČR GA101/09/1630 Institutional research plan: CEZ:AV0Z20760514 Keywords : transonic twins * bcc iron * molecular dynamic simulation Subject RIV: JG - Metallurgy Impact factor: 1.458, year: 2010 http://apps.isiknowledge.com/full_record.do?product=WOS&search_mode=GeneralSearch&qid=3&SID=V1mj77dMKmjeKefm7Db&page=1&doc=1

  14. X-Ray Microdiffraction Characterization of Deformation Heterogeneities in BCC Crystals

    International Nuclear Information System (INIS)

    The deformation behavior of BCC metals is being investigated by x-ray microdiffraction measurements (mu XRD) for the purpose of characterizing the dislocation structure that results from uniaxial compression experiments. The high brilliance synchrotron source at the Advanced Light Source (Lawrence Berkeley National Lab) and the micron resolution of the focusing optics allow for the mapping of Laue diffraction patterns across a sample. These measurements are then analyzed in order to map the distribution of residual stresses in the crystal. An important finding is the observation of Laue spot ''streaking'', which indicates localized rotations in the lattice. These may represent an accumulation of same-sign dislocations. Theoretical modeling of the diffraction response for various slip systems is presented, and compared to experimental data. Preliminary results include orientation maps from a highly strained Ta bicrystal and a less highly strained Mo single crystal. The orientation maps of the bicrystal indicate a cell-like structure of dense dislocation walls. This deformation structure is consistent with previous OIM studies of the same crystal. The results suggest that mu XRD may be a particularly useful tool for microscale studies of deformation patterns in a multi-scale investigation of the mechanisms of deformation that ranges from macroscopic deformation tests to high resolution TEM studies of dislocation structures

  15. Molecular dynamics simulation of hydrogen-edge dislocation interaction in BCC iron

    Energy Technology Data Exchange (ETDEWEB)

    Nedelcu, S. [Department of Physics and Astronomy, University of Southampton, Southampton SO17 1BJ (United Kingdom); Kizler, P. [Staatliche Materialpruefungsanstalt (MPA), Universitaet Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart (Germany)

    2002-09-16

    Hydrogen embrittlement in metals is a complex multi-causal phenomenon, which, on the atomic scale, comprises H diffusion, decohesion, cavity nucleation as well as the interaction between H and dislocations. The present atomic-level simulation uses the embedded atom method (EAM) to describe the energetics of a hydrogen atom during the interaction with a moving edge dislocation in a bcc iron crystal. Particularly, in the chosen framework it is found that an H atom taking a site in the Fe lattice can block the movement of an edge dislocation, while the stress exerted on the dislocation can reach a maximum value of 15.5 MPa. However, it is also found that an interstitial H atom does not impede the movement of the dislocation and exerts a maximum stress of 38.2 MPa at the time when the moving dislocation passes by. These quantitative findings are correlated with the macroscopically observed mechanical behavior of hydrogen charged iron, which had pointed out that hydrogen might cause an increase of the flow stress and/or a local plasticity enhancement. (Abstract Copyright [2002], Wiley Periodicals, Inc.)

  16. He-induced vacancy formation in bcc Fe solid from first-principles simulation

    International Nuclear Information System (INIS)

    Using first-principles calculations, we investigated the He and H effects on vacancy formation in bcc Fe. From energetic point of view, the presence of interstitial He (H) atom reduces vacancy formation energy and single He prefers to occupy vacancy center. One monovacancy can accommodate at least 20 He (or 5 H) atoms, with He–He (H–H) distances of 1.5–1.7 Å (1.8–2.38 Å) in the Hem–vacancy (Hm–vacancy) complexes. The shorter He–He distance and larger expansion of vacancy space after multiple He insertion may account for more number of He atoms trapped in vacancy with regard to H. Moreover, second vacancy formation energy around the He–vacancy complex decreases remarkably with increasing amount of He atoms. Thus, trapping of multiple He in a Fe monovacancy can induce formation of new vacancy at nearby lattice site, and several vacancy–SIA pairs would form concurrently

  17. Hot electron spin attenuation lengths of bcc Fe{sub 34}Co{sub 66}-Room temperature Magnetocurrent of 1200%

    Energy Technology Data Exchange (ETDEWEB)

    Heindl, E. [Department of Physics, University of Regensburg, 93040 Regensburg (Germany)], E-mail: Emanuel.Heindl@physik.uni-r.de; Kefes, C.; Soda, M.; Vancea, J.; Back, C.H. [Department of Physics, University of Regensburg, 93040 Regensburg (Germany)

    2009-11-15

    We investigate spin-dependent hot electron transport through metallic epitaxial spin valves by ballistic electron magnetic microscopy (BEMM). By variation of the thickness of one of the ferromagnetic layers we determine the spin dependent attenuation lengths which reflect hot electron transport along the vicinity of the [1 0 0]-axis of the bcc Fe{sub 34}Co{sub 66} lattice. The majority spin attenuation length is more than 6 times larger than that of the minority spins within the measured energy interval of 1.3 up to 2 eV above the Fermi level. Consequently a Magnetocurrent effect exceeding 1200% accompanied by a monotonic bias voltage behavior is observed at room temperature.

  18. Microstructural studies of hydrogen and deuterium in bcc refractory metals. Progress report, 1 May 1979-31 July 1980

    International Nuclear Information System (INIS)

    Over the past four years this research has been principally concerned with uncovering the microstructural atomic arrangements in alloys of hydrogen and deuterium with bcc refractory metals. Because these are interstitial phases in which the host metal lattice is substantially deformed by the incorporation of the H(D) atoms, there are pronounced x-ray scattering effects. X-ray diffraction has, therefore, been the main structural tool. A main objective of the project has been to determine the degree to which phase relations and solid solution properties in metal-hydride alloys depend upon the hydrogen-hydrogen interaction via the displacement field of the metal atoms. This has often included the elucidation of subtle thermodynamic properties which are revealed in structural studies

  19. Dislocation Dynamics in a Crystal Lattice (Peierls-Nabarro) Relief

    OpenAIRE

    Petukhov, B. V.

    2007-01-01

    The theory of the dislocation motion in the periodic potential relief of the crystal lattice (the Peierls-Nabarro barriers) is reviewed. On the basis of the kink mechanism the temperature dependence of the flow stress is described for a wide class of materials. The theory of quantum mechanical dislocation tunnelling through the Peierls-Nabarro barriers is extended and compared with experimental data on the plasticity of alkali halides, BCC and HCP metals at low temperatures. The behavior of t...

  20. Strain ordering in BCC metals and the associated anelasticity

    International Nuclear Information System (INIS)

    The BCC to BCT transformation is thought to occur as a consequence of strain ordering due to the interaction between impurity interstitials. A Hamiltonian is given, which involves the interaction energies between the strain fields of the interstitials belonging to three distinct sublattices. In the BCT phase, one of the sublattices is preferentially occupied. The free energy of the system is calculated in the mean field approximation. In this, the BCC to BCT transformation is found to be a first-order transition at a temperature Tsub(p) that is proportional to the concentration of the interstitials and certain basic interaction parameters. The anelastic behaviour of the interacting interstitials is then studied in the region T > Tsub(p). From the anelastic strain, which is proportional to the order parameter associated with the phase transition, the static compliance is obtained. The latter obeys a Curie-Weiss type of law. The creep function, which determines the response to a constant applied stress, is found to exhibit viscous behaviour near Tsub(p). From the creep function, the frequency-dependent compliance and the internal friction are evaluated. The results predict a shift and a broadening of the internal friction peak as Tsub(p) is approached from above. The features show qualitative resemblance with the recent data on Ta-O. (author)

  1. Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics

    Science.gov (United States)

    Alling, B.; Körmann, F.; Grabowski, B.; Glensk, A.; Abrikosov, I. A.; Neugebauer, J.

    2016-06-01

    We study the impact of lattice vibrations on magnetic and electronic properties of paramagnetic bcc and fcc iron at finite temperature, employing the disordered local moments molecular dynamics (DLM-MD) method. Vibrations strongly affect the distribution of local magnetic moments at finite temperature, which in turn correlates with the local atomic volumes. Without the explicit consideration of atomic vibrations, the mean local magnetic moment and mean field derived magnetic entropy of paramagnetic bcc Fe are larger compared to paramagnetic fcc Fe, which would indicate that the magnetic contribution stabilizes the bcc phase at high temperatures. In the present study we show that this assumption is not valid when the coupling between vibrations and magnetism is taken into account. At the γ -δ transition temperature (1662 K), the lattice distortions cause very similar magnetic moments of both bcc and fcc structures and hence magnetic entropy contributions. This finding can be traced back to the electronic densities of states, which also become increasingly similar between bcc and fcc Fe with increasing temperature. Given the sensitive interplay of the different physical excitation mechanisms, our results illustrate the need for an explicit consideration of vibrational disorder and its impact on electronic and magnetic properties to understand paramagnetic Fe. Furthermore, they suggest that at the γ -δ transition temperature electronic and magnetic contributions to the Gibbs free energy are extremely similar in bcc and fcc Fe.

  2. Ab initio calculations of mechanical properties of bcc W–Re–Os random alloys: effects of transmutation of W

    Science.gov (United States)

    Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente

    2016-07-01

    To examine the effect of neutron transmutation on tungsten as the first wall material of fusion reactors, the elastic properties of W1‑x‑y  Re x  Os y (0  ⩽  x, y  ⩽  6%) random alloys in body centered cubic (bcc) structure are investigated systematically using the all-electron exact muffin-tin orbitals (EMTO) method in combination with the coherent-potential approximation (CPA). The calculated lattice constant and elastic properties of pure W are consistent with available experiments. Both Os and Re additions reduce the lattice constant and increase the bulk modulus of W, with Os having the stronger effect. The polycrystalline shear modulus, Young’s modulus and the Debye temperature increase (decrease) with the addition of Re (Os). Except for C 11, the other elastic parameters including C 12, C 44, Cauchy pressure, Poisson ratio, B/G, increase as a function of Re and Os concentration. The variations of the latter three parameters and the trend in the ratio of cleavage energy to shear modulus for the most dominant slip system indicate that the ductility of the alloy enhances with increasing Re and Os content. The calculated elastic anisotropy of bcc W slightly increases with the concentration of both alloying elements. The estimated melting temperatures of the W–Re–Os alloy suggest that Re or Os addition will reduce the melting temperature of pure W solid. The classical Labusch–Nabarro model for solid-solution hardening predicts larger strengthening effects in W1‑y  Os y than in W1‑x  Re x . A strong correlation between C‧ and the fcc–bcc structural energy difference for W1‑x‑y  Re x  Os y is revealed demonstrating that canonical band structure dictates the alloying effect on C‧. The structural energy difference is exploited to estimate the alloying effect on the ideal tensile strength in the [0 0 1] direction.

  3. A new method for development of bond-order potentials for transition bcc metals

    International Nuclear Information System (INIS)

    A new development of numerical bond-order potentials (BOPs) for the non-magnetic transition metals V, Nb, Ta, Cr, Mo and W is presented. The principles on which the BOPs have been set up are the same as in earlier developments (Aoki et al 2007 Prog. Mater. Sci. 52 154). However, the bond integrals are based on the recently advanced method of parametrization of tight-binding from DFT calculations (Madsen et al 2011 Phys. Rev. B 83 4119, Urban et al 2011 Phys. Rev. B 84 155119) and do not require any screening. At the same time, the functional form of the environmentally dependent repulsion is identified with the functional form of the repulsion arising from the overlap of s and p electrons in argon as proposed in Aoki and Kurokawa (2007 J. Phys.: Condens. Matter 19 136228). This is justified by the same physical origin of the environment dependent repulsion, which in transition metals arises from the overlap of s electrons that are being squeezed into the ion core regions under the influence of the strong covalent d bonds. The testing of the developed BOPs involves investigation of alternative higher energy structures, transformation paths connecting the bcc structure with other structures via continuously distorted configurations, evaluation of the vacancy formation energy and calculation of phonon spectra. In all cases, the BOP calculations are in more than satisfactory agreement with either DFT calculations and/or available experimental data. The calculated γ-surfaces for {1 0 1} planes all suggest that the core of 1/2〈1 1 1〉 screw dislocations is non-degenerate in the transition metals. This is also in full agreement with available calculations that account fully for the quantum-mechanical nature of the d electrons that provide the bulk of the bonding in transition metals. The testing of developed BOPs clearly demonstrates that they are transferable to structures well outside the regime of the ideal bcc lattice and are suitable for investigating the

  4. Lattice fermions

    International Nuclear Information System (INIS)

    The so-called doubling problem in the lattice description of fermions led to a proof that under certain circumstances chiral gauge theories cannot be defined on the lattice. This is called the no-go theorem. It implies that if Γ/sub/A is defined on a lattice then its infrared limit, which should correspond to the quantum description of the classical action for the slowly varying fields on lattice scale, is inevitably a vector like theory. In particular, if not circumvented, the no-go theorem implies that there is no lattice formulation of the Standard Weinberg-Salam theory or SU(5) GUT, even though the fermions belong to anomaly-free representations of the gauge group. This talk aims to explain one possible attempt at bypassing the no-go theorem. 20 refs

  5. The effects of next-to-nearest-neighbour hopping on Bose–Einstein condensation in cubic lattices

    Indian Academy of Sciences (India)

    G K Chaudhary; R Ramakumar

    2010-01-01

    In this paper, we present results of our calculations on the effects of next-to-nearest-neighbour boson hopping (′) energy on Bose–Einstein condensation in cubic lattices. We consider both non-interacting and repulsively interacting bosons moving in the lowest Bloch band. The interacting bosons are studied using Bogoliubov method. We find that the Bose condensation temperature is enhanced by increasing ′ for bosons in a simple cubic (sc) lattice and decreases for bosons in body-centred cubic (bcc) and face-centred cubic (fcc) lattices. We also find that interaction-induced depletion of the condensate is reduced for bosons in an sc lattice while it is enhanced for bosons in bcc and fcc lattices.

  6. The physical and mechanical metallurgy of advanced O+BCC titanium alloys

    Science.gov (United States)

    Cowen, Christopher John

    This thesis comprises a systematic study of the microstructural evolution, phase transformation behavior, elevated-temperature creep behavior, room-temperature and elevated-temperature tensile behavior, and room-temperature fatigue behavior of advanced titanium-aluminum-niobium (Ti-Al-Nb) alloys with and without boron additions. The specific alloys studied were: Ti-5A1-45Nb (at%), Ti-15Al-33Nb (at%), Ti-15Al-33Nb-0.5B (at%), Ti-15Al-33Nb-5B (at%), Ti-21Al-29Nb (at%), Ti-22Al-26Nb (at%), and Ti-22Al-26Nb-5B (at%). The only alloy composition that had been previously studied before this thesis work began was Ti-22Al-26Nb (at%). Publication in peer-reviewed material science journals of the work performed in this thesis has made data available in the scientific literature that was previously non-existent. The knowledge gap for Ti-Al-Nb phase equilibria over the compositional range of Ti-23Al-27Nb (at%) to Ti-12Al-38Nb (at%) that existed before this work began was successfully filled. The addition of 5 at% boron to the Ti-15Al-33Nb alloy produced 5-9 volume percent boride phase needles within the microstructure. The chemical composition of the boride phase measured by electron microprobe was determined to be approximately B 2TiNb. The lattice parameters of the boride phase were simulated through density functional theory calculations by collaborators at the Air Force Research Laboratory based on the measured composition. Using the simulated lattice parameters, electron backscatter diffraction kikuchi patterns and selected area electron diffraction patterns obtained from the boride phase were successfully indexed according to the space group and site occupancies of the B27 orthorhombic crystal structure. This suggests that half the Ti (c) Wyckoff positions are occupied by Ti atoms and the other half are occupied by Nb atoms in the boride phase lattice. Creep deformation behavior is the main focus of this thesis and in particular understanding the dominant creep

  7. An Overview of BCC Climate System Model Development and Application for Climate Change Studies

    Institute of Scientific and Technical Information of China (English)

    WU Tongwen; WU Fanghua; LIU Yiming; ZHANG Fang; SHI Xueli; CHU Min; ZHANG Jie; FANG Yongjie; WANG Fang; LU Yixiong; LIU Xiangwen; SONG Lianchun; WEI Min; LIU Qianxia; ZHOU Wenyan; DONG Min; ZHAO Qigeng; JI Jinjun; Laurent LI; ZHOU Mingyu; LI Weiping; WANG Zaizhi; ZHANG Hua; XIN Xiaoge; ZHANG Yanwu; ZHANG Li; LI Jianglong

    2014-01-01

    This paper reviews recent progress in the development of the Beijing Climate Center Climate System Model (BCC-CSM) and its four component models (atmosphere, land surface, ocean, and sea ice). Two recent versions are described: BCC-CSM1.1 with coarse resolution (approximately 2.8125◦×2.8125◦) and BCC-CSM1.1(m) with moderate resolution (approximately 1.125◦×1.125◦). Both versions are fully cou-pled climate-carbon cycle models that simulate the global terrestrial and oceanic carbon cycles and include dynamic vegetation. Both models well simulate the concentration and temporal evolution of atmospheric CO2 during the 20th century with anthropogenic CO2 emissions prescribed. Simulations using these two versions of the BCC-CSM model have been contributed to the Coupled Model Intercomparison Project phase fi ve (CMIP5) in support of the Intergovernmental Panel on Climate Change (IPCC) Fifth Assessment Report (AR5). These simulations are available for use by both national and international communities for investigating global climate change and for future climate pro jections. Simulations of the 20th century climate using BCC-CSM1.1 and BCC-CSM1.1(m) are presented and validated, with particular focus on the spatial pattern and seasonal evolution of precipitation and surface air temperature on global and continental scales. Simulations of climate during the last millennium and pro jections of climate change during the next century are also presented and discussed. Both BCC-CSM1.1 and BCC-CSM1.1(m) perform well when compared with other CMIP5 models. Preliminary analyses in-dicate that the higher resolution in BCC-CSM1.1(m) improves the simulation of mean climate relative to BCC-CSM1.1, particularly on regional scales.

  8. Lattice relaxations and hyperfine fields of heavy impurities in Fe

    OpenAIRE

    Korhonen, T.; Settels, A.; Papanikolaou, N.; Zeller, R.; Dederichs, P. H.

    2000-01-01

    We present first-principles calculations of the lattice relaxations and hyperfine fields of heavy impurities in bcc Fe. We consider impurities of the 5sp and 6sp series, containing the largest atoms in the periodic table. As an application we calculate the hyperfine fields of these impurities and in particular the effects of lattice relaxations on these fields. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green's-function method for defects and employ the local spin-d...

  9. Cubic to tetragonal crystal lattice reconstruction during ordering or decomposition

    Energy Technology Data Exchange (ETDEWEB)

    Cheong, Byung-kl [Carnegie-Mellon Univ., Pittsburgh, PA (United States). Dept. of Materials Science and Engineering

    1992-09-01

    This thesis studied thermodynamic stability and morphology of product phases in diffusional phase transformations involving cubic-to-tetragonal crystal lattice reconstructions. Two different kinds of diffusional transformations were examined: L1{sub 0} ordering (fcc to fct lattice change) and decomposition of off-stoichiometric B2 ordering alloys accompanying bcc to fcc Bain transformation. In the first case, Fe-45 at.% Pd alloys were studied by TEM; in the second, the Bain strain relaxation during decomposition of hyper-eutectoid Cu-9.04 wt% Be alloy was studied. CuAu and InMg were also studied.

  10. Plastic anisotropy and dislocation trajectory in BCC metals.

    Science.gov (United States)

    Dezerald, Lucile; Rodney, David; Clouet, Emmanuel; Ventelon, Lisa; Willaime, François

    2016-01-01

    Plasticity in body-centred cubic (BCC) metals at low temperatures is atypical, marked in particular by an anisotropic elastic limit in clear violation of the famous Schmid law applicable to most other metals. This effect is known to originate from the behaviour of the screw dislocations; however, the underlying physics has so far remained insufficiently understood to predict plastic anisotropy without adjustable parameters. Here we show that deviations from the Schmid law can be quantified from the deviations of the screw dislocation trajectory away from a straight path between equilibrium configurations, a consequence of the asymmetrical and metal-dependent potential energy landscape of the dislocation. We propose a modified parameter-free Schmid law, based on a projection of the applied stress on the curved trajectory, which compares well with experimental variations and first-principles calculations of the dislocation Peierls stress as a function of crystal orientation. PMID:27221965

  11. Atomistic simulations for multiscale modeling in bcc metal

    Energy Technology Data Exchange (ETDEWEB)

    Belak, J.; Moriarty, J.A.; Soderlind, P.; Xu, W.; Yang, L.H.; Zhu

    1998-09-25

    Quantum-based atomistic simulations are being used to study fundamental deformation and defect properties relevant to the multiscale modeling of plasticity in bcc metals at both ambient and extreme conditions. Ab initio electronic-structure calculations on the elastic and ideal-strength properties of Ta and Mo help constrain and validate many-body interatomic potentials used to study grain boundaries and dislocations. The predicted C(capital Sigma)5 (310)[100] grain boundary structure for Mo has recently been confirmed in HREM measurements. The core structure, (small gamma) surfaces, Peierls stress, and kink-pair formation energies associated with the motion of a/2(111) screw dislocations in Ta and Mo have also been calculated. Dislocation mobility and dislocation junction formation and breaking are currently under investigation.

  12. Atomistic modeling of carbon Cottrell atmospheres in bcc iron

    International Nuclear Information System (INIS)

    Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.

  13. Lattice BRS

    International Nuclear Information System (INIS)

    A definition of lattice BRS invariance is given. The requirement of lattice BRS invariance successfully replaces that of local gauge invariance as a principle for selecting allowed actions. This replacement also works to any finite order in perturbation theory, but, on the nonperturbative level one encounters an obstacle reflecting the existence of an even number of solutions to the gauge fixing problem. The problem of latticizing the classical action for open bosonic strings discovered by Witten is discussed and a possible direction for dealing with it is pointed out. 3 refs

  14. Lattice QCD

    International Nuclear Information System (INIS)

    Non-perturbative phenomena are essential to understanding quantum chromodynamics (QCD), the theory of the strong interactions. The particles observed are mesons and baryons, but the fundamental fields are quarks and gluons. Most properties of the hadrons are inaccessible in perturbation theory. Aside from their mere existence, the most blatant example is the mass spectrum. The lack of an accurate, reasonably precise, calculation of the mass spectrum is a major piece of unfinished business for theoretical particle physics. In addition, a wide variety of other non-perturbative calculations in QCD are necessary to interpret ongoing experiments. For example, it is impossible to extract the Cabibbo-Kobayashi-Maskawa angles without knowing matrix elements of operators in the K, D and B mesons. Furthermore, non-perturbative analyses of quarkonia can determine the strong coupling constant with uncertainties already comparable to perturbative analyses of high-energy data. These lectures cover lattice field theory, the only general, systematic approach that can address quantitatively the non-perturbative questions raised above. Sects. 2--8 explain how to formulate quantum field theory on a lattice and why lattice field theory is theoretically well-founded. Sect. 9 sketches some analytic calculations in scalar lattice field theory. They serve as an example of how lattice field theory can contribute to particle physics without necessarily using computers. Sect. 10 turns to the most powerful tool in lattice field theory: large-scale Monte Carlo integration of the functional integral. Instead of discussing algorithms in gory detail, the general themes of computational field theory are discussed. The methods needed for spectroscopy, weak matrix elements, and the strong coupling constant are reviewed. 52 refs., 7 figs., 1 tab

  15. Operator lattices

    International Nuclear Information System (INIS)

    The finite-element method enables us to convert the operator differential equations of a quantum field theory into operator difference equations. These difference equations are consistent with the requirements of quantum mechanics and they do not exhibit fermion doubling, a problem that frequently plagues lattice treatments of fermions. Guage invariance can also be incorporated into the difference equations. On a finite lattice the operator difference equations can be solved in closed form. For the case of the Schwinger model the anomaly is computed and results in excellent agreement are obtained with the known continuum value

  16. Isothermal compression of bcc transition metals to 100 kbar

    International Nuclear Information System (INIS)

    Pressure-volume relationships for the bcc transition metals in the groups VB (V, Nb, and Ta) and VIB (Cr, Mo, and W) were determined under hydrostatic pressure to 100 kbar at room temperature by means of x-ray diffraction, employing diamond-anvil pressure cell and the ruby (R1 line) fluorescence calibration technique. Using the measured ultrasonic K'0 values, where K0 is the bulk modulus at ambient pressure, for five metals and the deduced shock-wave K'0 value for Cr, the values of K0 for V, Nb, Ta, Mo, W, and Cr are calculated to be 1.54, 1.71, 1.94, 2.67, 3.07, and 1.93 Mbar, respectively, by least-squares fit of the experimental P-V data to the Birch-Murnaghan equation. The K0 values thus determined are in good agreement with the ultrasonic and shock-wave values for V, Nb, Ta, Mo, and W. For Cr, the K0 value (1.93 Mbar) is in agreement with the shock-wave value (1.92 Mbar) but not with the ultrasonic value (1.65 Mbar). This discrepancy can be explained in view of the paramagnetic→antiferromagnetic transition in Cr in the temperature proximity of the ultrasonic measurements (Neel temperature T/sub N/approx.311 0K at 1 bar) and by the negative pressure dependence of T/sub N/

  17. Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition

    Science.gov (United States)

    Carlesi, S.; Franchini, A.; Bortolani, V.; Martinelli, S.

    1999-05-01

    In this paper we present the ab initio calculation of the structural properties of cesium under pressure. The calculation of the total energy is done in the local-density approximation of density-functional theory, using a nonlocal pseudopotential including the nonlinear core corrections proposed by Louie et al. The calculation of the pressure-volume diagram for both bcc and fcc structures allows us to prove that the transition from bcc to fcc structure is a first-order transition.

  18. Plasticity and Failure in Nanocrystalline BCC Metals via MD Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, R E

    2010-02-12

    Advances in the ability to generate extremely high pressures in dynamic experiments such as at the National Ignition Facility has motivated the need for special materials optimized for those conditions as well as ways to probe the response of these materials as they are deformed. We need to develop a much deeper understanding of the behavior of materials subjected to high pressure, especially the effect of rate at the extremely high rates encountered in those experiments. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum at pressures less than 100 GPa to investigate the processes associated with plastic deformation for strains up to 100%. We focus on 3D polycrystalline systems with typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures. We also present some results on void growth in nanocrystalline BCC metals under tension.

  19. Simulation of atomic mobilities, diffusion coefficients and diffusion paths in bcc-A2 and bcc-B2 phases of the Al–Ni–Fe system

    International Nuclear Information System (INIS)

    Highlights: • Atomic mobilities of bcc-A2 and bcc-B2 Al–Ni–Fe phases were determined. • Experimental interdiffusivities and tracer diffusivities were critically evaluated. • Main diffusivities show minimum around section x(Al) = 50 at.%. • Cross diffusivities show different features for negative and positive values. • The results reveal the importance of full diffusion-distance measurement. - Abstract: The influence of composition and temperature on the atomic mobilities of Al, Ni and Fe in the bcc-A2 and bcc-B2 Al–Ni–Fe phases was investigated based on a recently developed phenomenological model, together with the newly published thermodynamic description. The experimental interdiffusivities and tracer diffusivities of Ni and Fe in various Al–Ni–Fe alloys available in the literature were critically evaluated. The calculated diffusivities can reasonably reproduce the experimental ones. The calculated iso-diffusivity lines in the B2 phase show a minimum around the quasi-binary section at 50 at.% Al for the main diffusivities of both Al and Ni, while for the cross diffusivities of Al and Ni, they show significantly different characteristics when changing from negative to positive values. The obtained atomic mobilities were further used to predict the concentration profiles and diffusion paths in a variety of B2 Al–Ni–Fe diffusion couples. The comparison reveals the importance of full diffusion-distance measurement for the accurate determination of diffusion coefficients

  20. Molecular dynamics study on interaction between irradiation induced defects and dislocation in BCC Iron alloys

    Energy Technology Data Exchange (ETDEWEB)

    Shim, Jae Hyeok; Kim, Ji Woo; Lee, Gil Jae [KAIST, Daejeon (Korea, Republic of)

    2007-02-15

    We performed the MD simulations with modified version of the MDCASK code with many-body interatomic potentials by Ackland for the assesment of mobility of dislocation with temperature, the interaction between defects, SiA loops and Cu precipitate and dislocation in BCC iron alloys. The effect of a helium atom on the migration of self-interstitial dislocation loops with a Burgers vector 1/2<111> in bcc Fe has been investigated using molecular statics and molecular dynamics simulations. It is found that an interstitial He atom hinders the migration and coalescence behavior of dislocation loops by strongly binding to the loop on the edge sites. An unstable interstitial He atom on the loop plane easily moves to the stable edge sites by interstitial diffusion. A substitutional He atom does not significantly disturb the migration of dislocation loops, showing weak binding. Molecular dynamics simulations of the interaction between a screw dislocation and a coherent bcc Cu precipitate in bcc Fe indicate that the screw dislocation stress field assists a martensitic transformation into a close-packed structure for precipitate diameters larger than 1.8 nm, resulting in a stronger obstacle to dislocation glide. The observed martensitic transformation mechanism agrees with the Nishiyama-Kajiwara model. For coherent bcc Cu precipitates with diameter larger than 2.5 nm, the screw dislocation bypass mechanism becomes Orowan looping due to the coherency loss of the precipitates during the transformation

  1. Lattice location of O18 in ion implanted Fe crystals by Rutherford backscattering spectrometry, channeling and nuclear reaction analysis

    Science.gov (United States)

    Vairavel, Mathayan; Sundaravel, Balakrishnan; Panigrahi, Binaykumar

    2016-09-01

    There are contradictory theoretical predictions of lattice location of oxygen interstitial atom at tetrahedral and octahedral interstices in bcc Fe. For validating these predictions, 300 keV O18 ions with fluence of 5 × 1015 ions/cm2 are implanted into bcc Fe single crystals at room temperature and annealed at 400 °C. The Rutherford backscattering spectrometry (RBS) and nuclear reaction analysis (NRA)/channeling measurements are carried out with 850 keV protons. The lattice location of implanted O18 is analysed using the α-particles yield from O18(p,α)N15 nuclear reaction. The tilt angular scans of α-particle yield along and axial directions are performed at room temperature. Lattice location of O18 is found to be at tetrahedral interstitial site by comparing the experimental scan with simulated scans using FLUX7 software.

  2. Modeling of the magnetic free energy of self-diffusion in bcc Fe

    Science.gov (United States)

    Sandberg, N.; Chang, Z.; Messina, L.; Olsson, P.; Korzhavyi, P.

    2015-11-01

    A first-principles based approach to calculating self-diffusion rates in bcc Fe is discussed with particular focus on the magnetic free energy associated with diffusion activation. First, the enthalpies and entropies of vacancy formation and migration in ferromagnetic bcc Fe are calculated from standard density functional theory methods in combination with transition state theory. Next, the shift in diffusion activation energy when going from the ferromagnetic to the paramagnetic state is estimated by averaging over random spin states. Classical and quantum mechanical Monte Carlo simulations within the Heisenberg model are used to study the effect of spin disordering on the vacancy formation and migration free energy. Finally, a quasiempirical model of the magnetic contribution to the diffusion activation free energy is applied in order to connect the current first-principles results to experimental data. The importance of the zero-point magnon energy in modeling of diffusion in bcc Fe is stressed.

  3. On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure

    Indian Academy of Sciences (India)

    A K Verma; P Ravindran; R S Rao; B K Godwal; R Jeanloz

    2003-01-01

    We have carried out electronic structure total energy calculations on rhenium in the hexagonal close packed (hcp) and body centred cubic (bcc) phases, by the full potential linear muffin–tin orbital method, in order to verify the stability of the ambient pressure hcp phase against transition to the bcc structure at high pressures. As per our results, no hcp to bcc structural transition can occur up to 1 TPa pressures. Moreover, our Bain path calculations show that face centred cubic and body centred tetragonal structures are also not energetically preferred over hcp in this pressure range. The axial ratio (/) of Re changes by less than 0.33% in the pressure range studied.

  4. Photocatalytic degradation of gaseous toluene over bcc-In2O3 hollow microspheres

    International Nuclear Information System (INIS)

    Graphical abstract: - Highlights: • The bcc-In2O3 hollow microspheres were synthesized as photocatalyst. • Structural and photocatalytic properties of samples are tested. • Degradation of gaseous toluene over the bcc-In2O3 hollow microspheres. - Abstract: In this work, the body-centered cubic indium oxide (bcc-In2O3) hollow microspheres were prepared via a P123-assisted solvothermal process. The structural properties of samples were investigated by X-ray powder diffraction, scanning electron microscopy, transmission electron microscopy, UV–visible diffusive reflectance spectroscopy, and nitrogen adsorption-desorption isotherms. The photocatalytic effects of degrading gaseous toluene were evaluated by gas chromatography and in situ Fourier transform infrared (FTIR) spectra under a irradiation of a 500 W high pressure xenon lamp. The results indicated that the as-prepared bcc-In2O3 hollow microspheres exhibited a high degradation efficiency towards toluene within a short reaction time. Besides, the preliminary mechanism therein was inferred with the aid of in situ FTIR and electron spin-paramagnetic resonance techniques to understand the degradation process

  5. In situ TEM straining of bcc twins – unexpected modes of slip transfer

    Czech Academy of Sciences Publication Activity Database

    Gemperle, Antonín; Gemperlová, Juliana; Zárubová, Niva; Dlabáček, Zdeněk

    Villigen : Paul Scherrer Institute, 2005, s. 298-298. ISBN N. ISSN 1019-6447. [Dreiländertagung Microscopy Conference (MC 2005). Davos (CH), 28.08.2005-02.09.2005] Institutional research plan: CEZ:AV0Z10100520 Keywords : in situ TEM experiments * slip transfer * twins in bcc Subject RIV: BM - Solid Matter Physics ; Magnetism

  6. Microbiological assessment of Burkholderia cepacia complex (Bcc isolates in Alexandria Main University Hospital

    Directory of Open Access Journals (Sweden)

    Nancy Omar

    2015-03-01

    Minimal Inhibitory Concentration (MIC determining tests showed that only 11.5% were resistant to meropenem at MIC > 16 μg/ml, while 40% of the strains were resistant to ceftazidime at MIC > 32 μg/ml. Those results for the time being indicate that meropenem is the best therapeutic option for Bcc infections in AMUH.

  7. NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

    Energy Technology Data Exchange (ETDEWEB)

    Higuchi, Jumpei, E-mail: higuchi@futamoto.elect.chuo-u.ac.jp [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Ohtake, Mitsuru; Sato, Yoichi [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan); Kirino, Fumiyoshi [Graduate School of Fine Arts, Tokyo National University of Fine Arts and Music, 12-8 Ueno-koen, Taito-ku, Tokyo 110-8714 (Japan); Futamoto, Masaaki [Faculty of Science and Engineering, Chuo University, 1-13-27 Kasuga, Bunkyo-ku, Tokyo 112-8551 (Japan)

    2011-09-30

    NiFe epitaxial films are prepared on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211){sub bcc} and Cr(100){sub bcc} underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

  8. NiFe epitaxial films with hcp and fcc structures prepared on bcc-Cr underlayers

    International Nuclear Information System (INIS)

    NiFe epitaxial films are prepared on Cr(211)bcc and Cr(100)bcc underlayers grown hetero-epitaxially on MgO single-crystal substrates by ultra-high vacuum rf magnetron sputtering. The film growth behavior and the crystallographic properties are studied by reflection high energy electron diffraction and pole figure X-ray diffraction. Metastable hcp-NiFe(11-bar 00) and hcp-NiFe(112-bar 0) crystals respectively nucleate on Cr(211)bcc and Cr(100)bcc underlayers, where the hcp-NiFe crystals are stabilized through hetero-epitaxial growth. The hcp-NiFe(11-bar 00) crystal is a single-crystal with the c-axis parallel to the substrate surface, whereas the hcp-NiFe(112-bar 0) crystal is a bi-crystal with the respective c-axes lying in plane and perpendicular each other. With increasing the film thickness, the hcp structure in the NiFe films starts to transform into more stable fcc structure by atomic displacement parallel to the hcp(0001) close packed plane. The resulting films consist of hcp and fcc crystals.

  9. Mechanosynthesis of supersaturated solid solutions of Sn in near-equiatomic bcc FeCo

    International Nuclear Information System (INIS)

    Highlights: ► (Fe50−x/2Co50−x/2)Snx mixtures are mechanically alloyed for x ≤ 33 at.%. ► As-ground powders are studied by X-ray diffraction and 57Fe and 119Sn Mössbauer spectroscopy. ► Supersaturated solutions of Sn in disordered bcc FeCo alloys are formed in our dynamical conditions up to x ≤ 20 at.%. ► This maximum Sn solubility found is much larger than the equilibrium solubility which is about 0.5 at.%. ► The mean 119Sn hyperfine field in the bcc alloys is essentially constant with x and equal to 9.6 T at room temperature. - Abstract: The mechanosynthesis of Fe–Co–Sn ternary alloys from initial powder mixtures of composition (Fe50−x/2Co50−x/2)Snx is studied for x ≤ 33 at.%. Disordered nanocrystalline bcc solid solutions are formed in that way up to Sn contents as large as ∼20 at.%. The dissolution of Sn in near-equiatomic bcc Fe–Co is unambiguously proven by X-ray diffraction and 57Fe and 119Sn Mössbauer spectroscopy.

  10. LATTICE: an interactive lattice computer code

    International Nuclear Information System (INIS)

    LATTICE is a computer code which enables an interactive user to calculate the functions of a synchrotron lattice. This program satisfies the requirements at LBL for a simple interactive lattice program by borrowing ideas from both TRANSPORT and SYNCH. A fitting routine is included

  11. Aluminum Alloying Effects on Lattice Types, Microstructures, and Mechanical Behavior of High-Entropy Alloys Systems

    Science.gov (United States)

    Tang, Zhi; Gao, Michael C.; Diao, Haoyan; Yang, Tengfei; Liu, Junpeng; Zuo, Tingting; Zhang, Yong; Lu, Zhaoping; Cheng, Yongqiang; Zhang, Yanwen; Dahmen, Karin A.; Liaw, Peter K.; Egami, Takeshi

    2013-12-01

    The crystal lattice type is one of the dominant factors for controlling the mechanical behavior of high-entropy alloys (HEAs). For example, the yield strength at room temperature varies from 300 MPa for the face-centered-cubic (fcc) structured alloys, such as the CoCrCuFeNiTi x system, to about 3,000 MPa for the body-centered-cubic (bcc) structured alloys, such as the AlCoCrFeNiTi x system. The values of Vickers hardness range from 100 to 900, depending on lattice types and microstructures. As in conventional alloys with one or two principal elements, the addition of minor alloying elements to HEAs can further alter their mechanical properties, such as strength, plasticity, hardness, etc. Excessive alloying may even result in the change of lattice types of HEAs. In this report, we first review alloying effects on lattice types and properties of HEAs in five Al-containing HEA systems: Al x CoCrCuFeNi, Al x CoCrFeNi, Al x CrFe1.5MnNi0.5, Al x CoCrFeNiTi, and Al x CrCuFeNi2. It is found that Al acts as a strong bcc stabilizer, and its addition enhances the strength of the alloy at the cost of reduced ductility. The origins of such effects are then qualitatively discussed from the viewpoints of lattice-strain energies and electronic bonds. Quantification of the interaction between Al and 3 d transition metals in fcc, bcc, and intermetallic compounds is illustrated in the thermodynamic modeling using the CALculation of PHAse Diagram method.

  12. Categorical skew lattices

    CERN Document Server

    Kinyon, Michael

    2012-01-01

    Categorical skew lattices are a variety of skew lattices on which the natural partial order is especially well behaved. While most skew lattices of interest are categorical, not all are. They are characterized by a countable family of forbidden subalgebras. We also consider the subclass of strictly categorical skew lattices.

  13. First principles calculations of lattice parameter and elastic constants of BCC γ(U,Mo) disordered phase

    International Nuclear Information System (INIS)

    Irradiation tests have shown that U-Mo dispersion fuel suffers from interaction between the fuel and the aluminum matrix at higher temperature. A potential solution to mitigate these phenomena is to use a fuel alloy foil in place of the fuel-aluminum dispersion. This monolithic fuel provides a lower fuel-matrix interfacial surface area and a much higher uranium density than dispersion type fuel. Internal stresses will arise, during fabrication and operating conditions, in the interface between fuel and cladding materials due to the difference in the thermal expansion coefficients and elastic constants. Our aim is to ascertain these properties for the gamma phase in the U-Mo alloy from the knowledge of its internal energy as a function of deformation. Internal energy of the disordered phase is obtained as a cluster expansion from AB initio calculated interaction parameters in each of three deportation modes: Hydrostatic, tetragonal and trigonal. Preliminary results are presented that have served as a proof of method suitability. (author)

  14. BCc1, the novel antineoplastic nanocomplex, showed potent anticancer effects in vitro and in vivo

    Directory of Open Access Journals (Sweden)

    Kalanaky S

    2015-12-01

    Full Text Available Somayeh Kalanaky,1,2 Maryam Hafizi,1–3 Saideh Fakharzadeh,1 Mohammad Vasei,4 Ladan Langroudi,5 Ehsan Janzamin,6 Seyed Mahmoud Hashemi,7 Maryam Khayamzadeh,2 Masoud Soleimani,6 Mohammad Esmaeil Akbari,2 Mohammad Hassan Nazaran1 1Department of Research and Development, Sodour Ahrar Shargh Company, Tehran, Iran; 2Cancer Research Centre, Shahid Beheshti University of Medical Sciences, Tehran, Iran; 3Stem Cell Technology Research Center, Tehran, Iran; 4Department of Pathology, Tehran University of Medical Sciences, Tehran, Iran; 5Department of Immunology, Faculty of Medical Sciences, Tarbiat Modares University, Tehran, Iran; 6Department of Haematology, Faculty of Medical Sciences, Tarbiat Modares University, Tehran, Iran; 7Department of Immunology, Faculty of Medicine, Shahid Beheshti University of Medical Sciences, Tehran, Iran Purpose: In spite of all the efforts and researches on anticancer therapeutics, an absolute treatment is still a myth. Therefore, it is necessary to utilize novel technologies in order to synthesize smart multifunctional structures. In this study, for the first time, we have evaluated the anticancer effects of BCc1 nanocomplex by vitro and in vivo studies, which is designed based on the novel nanochelating technology.Methods: Human breast adenocarcinoma cell line (MCF-7 and mouse embryonic fibroblasts were used for the in vitro study. Antioxidant potential, cell toxicity, apoptosis induction, and CD44 and CD24 protein expression were evaluated after treatment of cells with different concentrations of BCc1 nanocomplex. For the in vivo study, mammary tumor-bearing female Balb/c mice were treated with different doses of BCc1 and their effects on tumor growth rate and survival were evaluated.Results: BCc1 decreased CD44 protein expression and increased CD24 protein expression. It induced MCF-7 cell apoptosis but at the same concentrations did not have negative effects on mouse embryonic fibroblasts viability and protected

  15. Modeling the sublattice magnetizations for the layered bcc nanojunction … Fe[Fe1-cCoc ] ℓ Fe … systems

    Science.gov (United States)

    Ashokan, V.; Abou Ghantous, M.; Khater, A.

    2015-12-01

    Ferromagnetic nanojunctions … Fe[Fe1-cCoc ] ℓ Fe …, with ℓ is the number of layers which constitute the nanojunction, based on Fe/Co alloy are considered for the first time in this work. We model the salient magnetic properties of the layered ferromagnetic nanostructures between magnetically ordered iron leads. The effective field theory (EFT) Ising spin method is used to compute reliable Jav exchange values for the VCA Fe/Co alloy materials in comparison with experimental data and compared to existing DFT calculated exchange interactions. The new set of exchange interaction values between pairs of nearest neighbors atom in the alloy are deduced and agree with previous known measurement of lattice constant for this alloy. Using the combined EFT and mean field theory (MFT) spin methods, the sublattice magnetizations of the Fe and Co sites on the individual bcc basal planes of the layered nanostructures, are calculated and analyzed. The sublattice magnetizations, effective magnetic moments per site, and the possible ferromagnetic order of the layers [Fe1-cCoc ] ℓ on the individual bcc atomic planes of the embedded nanostructures for all temperatures and in particular for TcFe ≤ T ≤Tα→γ are presented as a function of temperature and thicknesses of the layered ferromagnetic nanostructures, for different stable concentrations c=0.25, 0.5 and 0.75. In the absence of first principles calculations for these basic physical variables for the layered nanostructures between iron leads, the combined EFT and MFT approach yields the only available information for them at present in the absence of a possible Curie temperature for these alloys. These variables are necessary for certain spin dynamic computations, as for the ballistic magnon transport across embedded nanojunctions in magnonics. The model is general, and may applied directly to other composite magnetic elements and embedded nanostructures.

  16. Spin dependent transport of hot electrons in bcc Fe(100) and bcc Fe{sub 34}Co{sub 66}(100)

    Energy Technology Data Exchange (ETDEWEB)

    Heindl, Emanuel; Vancea, Johann; Back, Christian H. [Department of Physics, University of Regensburg (Germany)

    2010-07-01

    We investigate hot electron spin filtering in thin bcc Fe(100) and bcc Fe{sub 34}Co{sub 66}(100) layers using Ballistic Electron Emission Microscopy. An STM tip is used as a tunable constant current source of hot electrons being injected into single crystalline metallic spin valve structures. The subsequent ballistic hot electron transport is recorded and separated from thermalized electron transport by means of a metal semiconductor junction whose Schottky barrier acts as a spectrometer. Electron transport is carried out with the main transport axis along the-axis of the ferromagnetic layers at electron energies between 1 eV and 2.5 eV above the Fermi level. Parallel and antiparallel magnetization configurations of the spin valve are readily adjustable with an external magnetic field as revealed by Kerr effect and magnetocurrent measurements. When the Fe{sub 34}Co{sub 66} electrode is replaced by Fe the spin contrast drops by more than a factor of 5 in the studied energy interval. We interpret this observation to the spin asymmetry of unoccupied states and to the electron velocity being distinct for majority and minority spins. By cooling down from room temperature to 130 K ballistic currents become significantly enhanced for both materials in the parallel and the antiparallel magnetization configuration, while hot electron spin polarization is enhanced for Fe{sub 34}Co{sub 66}, only.

  17. Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W

    International Nuclear Information System (INIS)

    Bond-order potentials (BOPs) are based on the tight-binding approximation for determining the energy of a system of interacting atoms. The bond energy and forces are computed analytically within the formalism of the analytic BOPs. Here we present parametrizations of the analytic BOPs for the bcc refractory metals Nb, Ta, Mo and W. The parametrizations are optimized for the equilibrium bcc structure and tested for atomic environments far from equilibrium that had not been included in the fitting procedure. These tests include structural energy differences for competing crystal structures; tetragonal, trigonal, hexagonal and orthorhombic deformation paths; formation energies of point defects as well as phonon dispersion relations. Our tests show good agreement with available experimental and theoretical data. In practice, we obtain the energetic ordering of vacancy, [1 1 1], [1 1 0], and [1 0 0] self-interstitial atom in agreement with density functional theory calculations. (paper)

  18. First-principles calculation on Peierls stress of a screw dislocation in BCC molybdenum

    International Nuclear Information System (INIS)

    Predicting atomistic properties of a dislocation is a first step toward an understanding of plastic behavior of materials, in particular BCC metals. The core structure and Peierls stress of a screw dislocation in BCC molybdenum have been studied over the years using the first-principles and empirical methods, however, their conclusions vary due to the inefficiency of the methods. We have executed the first-principles calculation based on the density functional method, employing the most accurate 1 × 1 × 20 k-point samplings, to determine Peierls stress of the a0/2[111] screw dislocation of molybdenum. We have determined the value of 1.8 GPa for the simple shear stress along (-110)<111>. (author)

  19. Importance of Shear in the bcc-to-hcp Transformation in Iron

    Science.gov (United States)

    Caspersen, Kyle J.; Lew, Adrian; Ortiz, Michael; Carter, Emily A.

    2004-09-01

    Iron shows a pressure-induced martensitic phase transformation from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase at ≈13 GPa. The exact transformation pressure (TP) and pathway are not known. Here we present a multiscale model containing a quantum-mechanics-based multiwell energy function accounting for the bcc and hcp phases of Fe and a construction of kinematically compatible and equilibrated mixed phases. This model suggests that shear stresses have a significant influence on the bcc↔hcp transformation. In particular, the presence of modest shear accounts for the scatter in measured TPs. The formation of mixed phases also provides an explanation for the observed hysteresis in TP.

  20. Multi-scale modeling of the iron bcc arrow hcp martensitic phase transformation

    Science.gov (United States)

    Caspersen, Kyle; Carter, Emily; Lew, Adrian; Ortiz, Michael

    2004-03-01

    Pressures exceeding 10 GPa induce a martensitic phase transformation in iron, where ferro-magnetic bcc transforms into non-magnetic hcp. The transition pressure is not known precisely, but is thought to depend strongly on shear. To investigate the properties of this transformation and the role of shear, we have developed a multi-scale iron model. This model contains a free energy derived from an ab-initio based non-linear elastic expansion, a kinematically compatible spinodal decomposition of phases, ab-initio based interfacial energies, and a dependence on the bcc rightarrow hcp transformation path(s). The model shows spinodal decomposition behavior (with a slight expected deviation) as well as predicting 10 GPa to be the transformation pressure. Additionally, the model predicted that the inclusion of shear facilitates the transformation, causing transformation pressure to decrease.

  1. Boundary Conditions for Dislocation Dynamics Simulations and Stage 0 of BCC Metals at Low Temperature

    Energy Technology Data Exchange (ETDEWEB)

    Tang, M; Kubin, L P

    2001-05-01

    In order to study the dislocation density evolution of body centered cubic (bcc) crystals at low temperature by dislocation dynamics (DD) simulations, we investigated carefully three different boundary conditions (BC) for DD, i.e., the quasi-free surface BC, the flux-balanced BC, and the periodic BC. The latter two BCs can account for the dislocation loss from the boundary of the finite simulation box. PBC can also eliminate the influence of surfaces and improve the line connectivity. We have found that the PBC provides a convenient and effective boundary condition for DD simulations and have applied it to the study of dislocation density evolution of bcc metals during stage 0 deformation at low temperature.

  2. Computational study of atomic mobility for bcc phase in Ti-Al-Fe system

    OpenAIRE

    Chen, Yi; Li, Jinshan; Tang, Bin; Kou, Hongchao; Segurado Escudero, Javier; Cui, Yuwen

    2014-01-01

    Experimental diffusion data were critically assessed to develop the atomic mobility for the bcc phase of the Ti–Al–Fe system by using the DICTRA software. Good agreements were obtained from comprehensive comparisons made between the calculated and the experimental diffusion coefficients. The developed atomic mobility was then validated by well predicting the interdiffusion behavior observed from the diffusion-couple experiments in available literature.

  3. Diffusion of hydrogen within idealised grains of bcc-Fe: A kinetic Monte Carlo study

    OpenAIRE

    Du, Yaojun A.; Rogal, Jutta; Drautz, Ralf

    2012-01-01

    Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in obtaining insight into hydrogen induced embrittlement on the atomistic level is to understand the diffusion of hydrogen in these materials. In our study we employ kinetic Monte Carlo (kMC) simulations to investigate hydrogen diffusion in bcc iron within diffe...

  4. Critical currents in A-15 structure Nb3Al converted from cold-worked bcc structure

    International Nuclear Information System (INIS)

    Nb3Al prepared in the ductile bcc phase by quenching, followed by mechanical working, followed by conversion to the A-15 structure is found to carry currents above 109 A/m2 in fields near 20 T. These critical currents are comparable to those found in Nb3Ge and V3Ga, the closest competing materials for use in high fields. Further enhancement of J/sub c/ is possible if thermal treatments are optimized

  5. Stress dependence of the Peierls barrier of 1/2111 screw dislocations in BCC metals

    Czech Academy of Sciences Publication Activity Database

    Gröger, Roman; Vitek, V.

    2013-01-01

    Roč. 61, č. 17 (2013), s. 6362-6371. ISSN 1359-6454 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0068; GA ČR GAP204/10/0255 Institutional support: RVO:68081723 Keywords : Screw dislocation * Peierls barrier * Nudged elastic band * BCC metals * Peierls stress Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.940, year: 2013

  6. Which stresses affect the glide of screw dislocations in bcc metals?

    Czech Academy of Sciences Publication Activity Database

    Gröger, Roman

    2014-01-01

    Roč. 94, č. 18 (2014), s. 2021-2030. ISSN 1478-6435 R&D Projects: GA MŠk(CZ) ED1.1.00/02.0068 Grant ostatní: Marie Curie Actions(CZ) 247705 MesoPhysDel Institutional support: RVO:68081723 Keywords : Peierls stress * screw dislocation * bcc metal * non-glide stress * yield criterion Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.825, year: 2014

  7. Crack-induced stress, dislocations and acoustic emission by 3-D atomistic simulation in bcc iron

    Czech Academy of Sciences Publication Activity Database

    Spielmannová, Alena; Machová, Anna; Hora, Petr

    2009-01-01

    Roč. 57, č. 14 (2009), s. 4065-4073. ISSN 1359-6454 R&D Projects: GA ČR GA101/09/1630; GA AV ČR KJB200760802; GA ČR(CZ) GA101/07/0789 Institutional research plan: CEZ:AV0Z20760514 Keywords : bcc iron * crack * dislocation emisision Subject RIV: JG - Metallurgy Impact factor: 3.760, year: 2009

  8. Control of bcc and fcc phase formation during mechanical alloying of Ti-Al-Nb

    International Nuclear Information System (INIS)

    A Ti-Al-Nb alloy was processed by ball milling or mechanical alloying in a high energy shaker mill in an attempt to produce a fine grained BCC alloy. Previous studies of this alloy resulted in the formation of an amorphous phase followed by a 100% FCC alloy (probably a nitride phase). In the present study, ball milling was conducted in two different laboratories with nitride- and oxide-free starting powders in each location. Two types of starting powders were used: pre-alloyed powders and mixed elemental powders of the same composition. The production of a 90% BCC/10% FCC alloy was accomplished indicating that the production of 100% BCC alloy may be possible. The methods used to prevent the formation of nitrides and oxides of these very reactive constituents during mechanical alloying are discussed and x-ray diffraction results of the mechanically alloyed powders milled by various techniques are presented. The most important factor leading to amorphization and FCC phase formation appears to be contamination associated with periodic sampling of the alloy during ball milling even when dry, inert gas gloveboxes are used for powder transfer

  9. Ab initio study of Cr interactions with point defects in bcc Fe

    International Nuclear Information System (INIS)

    Full text of publication follows. Ferritic martensitic steels are candidate structural materials for fast neutron reactors, and in particular high-Cr reduced-activation steels. In Fe-Cr alloys, Cr plays a major role in the radiation-induced evolution of the mechanical properties. Using ab initio calculations based on density functional theory, the properties of Cr in α-Fe have been investigated. The intrinsic point defect formation energies were found to be larger in model bcc Cr as compared to those in ferromagnetic bcc Fe. The interactions of Cr with point defects (vacancy and self interstitials) have been characterised. Single Cr atoms interact weakly with vacancies but significantly with self-interstitial atoms. Mixed interstitials of any interstitial symmetry are bound. Configurations where two Cr atoms are in nearest neighbour position are generally unfavourable in bcc Fe except when they are a part of a interstitial complex. Mixed interstitials do not have as strong directional stability as pure Fe interstitials have. The effects on the results using the atom description scheme of either the ultrasoft pseudo-potential (USPP) or the projector augmented wave (PAW) formalisms are connected to the differences in local magnetic moments that the two methods predict. As expected for the Fe-Cr system, the results obtained using the PAW method are more reliable than the ones obtained with USPP. (authors)

  10. Hydrogen storage in TiCr1.2(FeV)x BCC solid solutions

    International Nuclear Information System (INIS)

    The Ti-V-based BCC solid solutions have been considered attractive candidates for hydrogen storage due to their relatively large hydrogen absorbing capacities near room temperature. In spite of this, improvements of some issues should be achieved to allow the technological applications of these alloys. Higher reversible hydrogen storage capacity, decreasing the hysteresis of PCI curves, and decrease in the cost of the raw materials are needed. In the case of vanadium-rich BCC solid solutions, which usually have large hydrogen storage capacities, the search for raw materials with lower cost is mandatory since pure vanadium is quite expensive. Recently, the substitutions of vanadium in these alloys have been tried and some interesting results were achieved by replacing vanadium by commercial ferrovanadium (FeV) alloy. In the present work, this approach was also adopted and TiCr1.2(FeV)x alloy series was investigated. The XRD patterns showed the co-existence of a BCC solid solution and a C14 Laves phase in these alloys. SEM analysis showed the alloys consisted of dendritic microstructure and C14 colonies. The amount of C14 phase increases when the amount of (FeV) decreases in these alloys. Concerning the hydrogen storage, the best results were obtained for the TiCr1.2(FeV)0.4 alloy, which achieved 2.79 mass% of hydrogen storage capacity and 1.36 mass% of reversible hydrogen storage capacity

  11. Using ab initio calculations in designing bcc Mg-Li alloys for ultra-lightweight applications

    International Nuclear Information System (INIS)

    Ab initio calculations are becoming increasingly useful to engineers interested in designing new alloys, because these calculations are able to accurately predict basic material properties only knowing the atomic composition of the material. In this paper, single crystal elastic constants of 11 bcc Mg-Li alloys are calculated using density functional theory (DFT) and compared with available experimental data. Based on DFT determined properties, engineering parameters such as the ratio of bulk modulus over shear modulus (B/G) and the ratio of Young's modulus over mass density (Y/ρ) are calculated. Analysis of B/G and Y/ρ shows that bcc Mg-Li alloys with 30-50 at.% Li offer the most potential as lightweight structural material. Compared with fcc Al-Li alloys, bcc Mg-Li alloys have a lower B/G ratio, but a comparable Y/ρ ratio. An Ashby map containing Y/ρ vs B/G shows that it is not possible to increase both Y/ρ and B/G by changing only the composition of a binary alloy

  12. Influence of reaction stresses induced by dislocation slips on the orientation evolution in bcc metals

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    A plastic deformation model for bcc metals is proposed in consideration of reaction stresses. The shear strains and the corresponding reaction stresses induced by the activation of dislocations are calculated in the model, which will influence the following dislocation activation. The rolling texture in bcc metals is simulated up to 80% reduction, while the ratio of critical resolved shear stresses between the dislocations slipping on the {110} and {112} planes is chosen as 0.95. The corresponding calculation is also conducted with the activation of second dislocation, if the difference between the orientation factor of the two dislocations with maximal orientation factors is lower than 5%. It is shown that the simulated texture is closer to that of the 80% rolled interstitial free steels than other modeling. It is believed that the new model can give more attention to both of the strain and stress continuities during the plastic deformation of polycrystalline metals, and therefore approaches closer to the real deformation process in bcc metals.

  13. Diffusion behavior of Cr diluted in bcc and fcc Fe: Classical and quantum simulation methods

    International Nuclear Information System (INIS)

    We characterize the atomic mobility behavior driven by vacancies, in bcc and fcc Fe−Cr diluted alloys, using a multi-frequency model. We calculate the full set of the Onsager coefficients and the tracer self and solute diffusion coefficients in terms of the mean jump frequencies. The involved jump frequencies are calculated using a classical molecular static (CMS) technique. For the bcc case, we also perform quantum calculations based on the density functional theory (DFT). There, we show that, in accordance with Bohr's correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT recover the classical ones obtained with CMS calculations. This last ones, are in perfect agreement with available experimental data for both, solute and solvent diffusion coefficients. For high temperatures, in the fcc phase where no experimental data are yet available, our CMS calculations predict the expected solute and solvent diffusion coefficients. - Graphical abstract: Display Omitted - Highlights: • Comparison of diffusion coefficients obtained from classical and quantum methods. • We perform our calculations in diluted bcc/fcc Fe–Cr alloy. • Magnetic and phonon effects must be taken into account. • Classical calculations are in perfect agreement with experimental data

  14. Diffusion behavior of Cr diluted in bcc and fcc Fe: Classical and quantum simulation methods

    Energy Technology Data Exchange (ETDEWEB)

    Ramunni, Viviana P., E-mail: vpram@cnea.gov.ar [CONICET, Avda. Rivadavia 1917, Cdad. de Buenos Aires C.P. 1033 (Argentina); Comisión Nacional de Energía Atómica, Gerencia Materiales, Av. Del Libertador 8250, C1429BNP Ciudad de Buenos Aires (Argentina); Rivas, Alejandro M.F. [CONICET, Avda. Rivadavia 1917, Cdad. de Buenos Aires C.P. 1033 (Argentina); Comisión Nacional de Energía Atómica, Departamento de Física Teórica, Tandar, Av. Del Libertador 8250, C1429BNP Ciudad de Buenos Aires (Argentina)

    2015-07-15

    We characterize the atomic mobility behavior driven by vacancies, in bcc and fcc Fe−Cr diluted alloys, using a multi-frequency model. We calculate the full set of the Onsager coefficients and the tracer self and solute diffusion coefficients in terms of the mean jump frequencies. The involved jump frequencies are calculated using a classical molecular static (CMS) technique. For the bcc case, we also perform quantum calculations based on the density functional theory (DFT). There, we show that, in accordance with Bohr's correspondence principle, as the size of the atomic cell (total number of atoms) is increased, quantum results with DFT recover the classical ones obtained with CMS calculations. This last ones, are in perfect agreement with available experimental data for both, solute and solvent diffusion coefficients. For high temperatures, in the fcc phase where no experimental data are yet available, our CMS calculations predict the expected solute and solvent diffusion coefficients. - Graphical abstract: Display Omitted - Highlights: • Comparison of diffusion coefficients obtained from classical and quantum methods. • We perform our calculations in diluted bcc/fcc Fe–Cr alloy. • Magnetic and phonon effects must be taken into account. • Classical calculations are in perfect agreement with experimental data.

  15. Reactor lattice transport calculations

    International Nuclear Information System (INIS)

    The present lecture is a continuation of the lecture on Introduction to the Neutron Transport Phenomena. It comprises three aspects of lattice calculations. First the idea of a reactor lattice is introduced. Then the main definitions used in reactor lattice analysis are given, and finally two basic methods applied for solution of the transport equations are defined. Several remarks on secondary results from lattice transport calculations are added. (author)

  16. Sober Topological Molecular Lattices

    Institute of Scientific and Technical Information of China (English)

    张德学; 李永明

    2003-01-01

    A topological molecular lattice (TML) is a pair (L, T), where L is a completely distributive lattice and r is a subframe of L. There is an obvious forgetful functor from the category TML of TML's to the category Loc of locales. In this note,it is showed that this forgetful functor has a right adjoint. Then, by this adjunction,a special kind of topological molecular lattices called sober topological molecular lattices is introduced and investigated.

  17. Querying Relational Concept Lattices

    OpenAIRE

    Azmeh, Zeina; Huchard, Marianne; Napoli, Amedeo; Rouane Hacene, Amine Mohamed; Valtchev, Petko

    2011-01-01

    Relational Concept Analysis (RCA) constructs conceptual abstractions from objects described by both own properties and inter-object links, while dealing with several sorts of objects. RCA produces lattices for each category of objects and those lattices are connected via relational attributes that are abstractions of the initial links. Navigating such interrelated lattice family in order to find concepts of interest is not a trivial task due to the potentially large size of the lattices and t...

  18. Weighted lattice polynomials

    OpenAIRE

    Marichal, Jean-Luc

    2007-01-01

    We define the concept of weighted lattice polynomial functions as lattice polynomial functions constructed from both variables and parameters. We provide equivalent forms of these functions in an arbitrary bounded distributive lattice. We also show that these functions include the class of discrete Sugeno integrals and that they are characterized by a median based decomposition formula.

  19. Laplacians on lattices

    CERN Document Server

    Zakrzewski, W J

    2004-01-01

    We consider some lattices and look at discrete Laplacians on these lattices. In particular we look at solutions of the equation $\\triangle(1)\\phi = \\triangle(2)Z$ where $\\triangle(1)$ and $\\triangle(2)$ are two such laplacians on the same lattice. We discuss solutions of this equation in some special cases.

  20. Effect of lattice relaxations on the hyperfine fields of heavy impurities in Fe

    Energy Technology Data Exchange (ETDEWEB)

    Korhonen, T. E-mail: tko@fyslab.hut.fi; Settels, A.; Papanikolaou, N.; Zeller, R.; Dederichs, P.H

    2001-05-01

    We present first-principles calculations of hyperfine fields of heavy impurities in BCC Fe. In particular, the effect of lattice relaxations on the calculated hyperfine fields are studied. The calculations are based on a full-potential Korringa-Kohn-Rostoker Green's function method for defects and employ the local spin-density approximation for the exchange and correlation effects. The non-spherical parts of the potential and the charge density are treated correctly, while the forces are calculated by an ionic version of the Hellmann-Feynman theorem. Lattice statics methods are used to describe the longer ranged relaxations. The calculated hyperfine fields of 5sp and 6sp elements are compared with the available experimental data and it is shown that the inclusion of lattice relaxations in the calculation improves the agreement with experiments.

  1. Calculation of thermodynamic equilibrium between bcc disordered solid solutions U and Mo

    International Nuclear Information System (INIS)

    There is actually an interest to develop a new fuel with higher density for research reactors. Fuel plates would be obtained by dispersion, a method that requires both a very dense fuel dispersant (>15.0 g U/cm3 ) and a very high volume loading of the dispersant (>55%). Dispersants based in gamma (BCC) stabilized uranium alloys are being investigated, as they are able to reach uranium densities of 17.0 g U/cm3. Among them, we focus in U(Mo) bcc solid solutions with the addition of ternary elements to stabilize gamma phase. Transition metals, 4d and 5d, of groups VII and VIII are good candidates for the ternary alloy U - Mo - X. Their relative power to stabilize gamma phase seems to be in close relation with bonding energies between atoms in the alloy. A first approach to the calculation of these energies has been performed by the semi empiric method of Miedema where only bonds between pairs are considered, neglecting ternary and quaternary bonds. There is also a lack of information concerning solubilities of the ternary elements in the ternary cubic phase. In this work we aim to calculate bonding energies between atoms in the alloy using a cluster expansion of the formation energy (T=0 K) of a series of bcc ordered compounds in the systems U-Mo-X. Then the calculation of the equilibrium phase diagram by the Cluster Variation Method will be done (CVM). We show here the first part of the investigation devoted to calculation of phases equilibria in the U Mo system Formation energies of the ordered compounds were obtained by the first principles methods TB-LMTO-ASA and FP-LAPW. Another set of bonding energies was calculated in order to fit the known experimental diagram and new formation energies for the ordered compounds were derived from them. Discrepancies between both sets are discussed. (author)

  2. Simulation of He embrittlement at grain boundaries in bcc transition metals

    Science.gov (United States)

    Suzudo, Tomoaki; Yamaguchi, Masatake

    2015-10-01

    To investigate what atomic properties largely determine vulnerability to He embrittlement at grain boundaries (GB) of bcc metals, we introduce a computational model composed of first principles density functional theory and a He segregation rate theory model. Predictive calculations of He embrittlement at the first wall of the future DEMO fusion concept reactor indicate that variation in the He embrittlement originated not only from He production rate related to neutron irradiation, but also from the He segregation energy at the GB that has a systematic trend in the periodic table.

  3. Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys

    OpenAIRE

    Wrobel, Jan S.; Nguyen-Manh, Duc; Lavrentiev, Mikhail Yu.; Muzyk, Marek; Dudarev, Sergei L.

    2014-01-01

    The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE). Energies, magnetic moments, and volumes of more than 500 alloy structures are evaluated using DFT, and the most stable magnetic configurations are compared with experimental data. Deviations from the Vegard law in fcc Fe-Cr-Ni alloys, associated with non-lin...

  4. Superconductivity and the b.c.c. to A-15 transformation in Nb-Au alloys

    International Nuclear Information System (INIS)

    Nb-Au alloys near the composition Nb3Au can be quenched from the high temperature α solid solution phase field, retaining the b.c.c. structure. Results are reported on their superconducting, mechanical and physical properties as a function of composition. Short low temperature anneals transform these materials to the equilibrium A-15 structure with Tsub(c) up to 11 K. Results are reported on the superconducting and physical properties of the transformed A-15 structure materials and the way in which the properties of the transformed materials are affected by annealing temperature and time is described. (author)

  5. Study of BCC and FCC crystal atomic structure under instant plastic deformation

    International Nuclear Information System (INIS)

    Evolution of atomic structure of BCC and FCC crystals under conditions of pulsed external loads and great plastic deformations on the basis of computerized experiments is studied. Deformation of crystals was carried out stage-by-stage up to 32%. The results of computerized experiments showed that by instantaneous external loads plastic deformation, depending on its stage, may proceed either on the account of partial dislocations motion, or on account of twinning , or by means of atomic planes turn and shift. Regularities of the system potential energy turn angle of atomic planes change in dependence on the value of the crystal plastic deformation are determined

  6. A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory

    International Nuclear Information System (INIS)

    Crack initiation under dynamic loading conditions is studied under the framework of dynamic bifurcation theory. An atomistic model for BCC iron is considered to explicitly take into account the detailed molecular interactions. To understand the strain-rate dependence of the crack initiation process, we first obtain the bifurcation diagram from a computational procedure using continuation methods. The stability transition associated with a crack initiation, as well as the connection to the bifurcation diagram, is studied by comparing direct numerical results to the dynamic bifurcation theory [R. Haberman, SIAM J. Appl. Math. 37, 69–106 (1979)].

  7. A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory

    Science.gov (United States)

    Li, Xiantao

    2014-10-01

    Crack initiation under dynamic loading conditions is studied under the framework of dynamic bifurcation theory. An atomistic model for BCC iron is considered to explicitly take into account the detailed molecular interactions. To understand the strain-rate dependence of the crack initiation process, we first obtain the bifurcation diagram from a computational procedure using continuation methods. The stability transition associated with a crack initiation, as well as the connection to the bifurcation diagram, is studied by comparing direct numerical results to the dynamic bifurcation theory [R. Haberman, SIAM J. Appl. Math. 37, 69-106 (1979)].

  8. A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory

    Energy Technology Data Exchange (ETDEWEB)

    Li, Xiantao, E-mail: xli@math.psu.edu [Pennsylvania State University, University Park, Pennsylvania 16802 (United States)

    2014-10-28

    Crack initiation under dynamic loading conditions is studied under the framework of dynamic bifurcation theory. An atomistic model for BCC iron is considered to explicitly take into account the detailed molecular interactions. To understand the strain-rate dependence of the crack initiation process, we first obtain the bifurcation diagram from a computational procedure using continuation methods. The stability transition associated with a crack initiation, as well as the connection to the bifurcation diagram, is studied by comparing direct numerical results to the dynamic bifurcation theory [R. Haberman, SIAM J. Appl. Math. 37, 69–106 (1979)].

  9. Coupled Simulations of Texture Evolution during Deformation and Recrystallization of FCC and BCC Metals

    Energy Technology Data Exchange (ETDEWEB)

    Radhakrishnan, Balasubramaniam [ORNL; Gorti, Sarma B [ORNL

    2008-01-01

    Thermo-mechanical processing to produce optimum grain structure and texture is key to the successful utilization of commercial aluminum alloys and steels as sheet products. Several modeling techniques have been developed in the past with a reasonably good predictive capability for bulk deformation textures. However, prediction of texture evolution during recrystallization remains very challenging because of uncertainties involved in predicting the mechanisms that lead to nuclei formation and crystallographic orientations of the nuclei, and the uncertainties involved in predicting the grain boundary properties that determine the growth kinetics of the nuclei. We present some of our recent work in modeling the recrystallization textures following hot deformation in polycrystalline BCC and FCC metals.

  10. Quantum-well states and induced magnetism in Fe/CuN/Fe bcc (001) trilayers

    DEFF Research Database (Denmark)

    Niklasson, A.M.N.; Mirbt, S.; Skriver, Hans Lomholt;

    1996-01-01

    profiles of two single Fe/Cu interfaces. The small deviations from this simple superposition are shown to be a consequence of quantum-well states confined within the paramagnetic spacer. This connection is confirmed by direct calculation of the state density. The results are of conceptual interest for the......We have used a first-principles Green's function technique to investigate the formation of magnetic moments in Fe/Cu-N/Fe bcc (001) trilayers. We show that the magnetic moment in the paramagnetic spacer material to a first approximation may be described as a linear superposition of the magnetic...

  11. Investigating the geographical distribution of skin cancer (BCC type) in Ardabil province via GIS

    OpenAIRE

    Alireza Mohebbipour; Saeid Alipour; Saeid Sadeghiyeh Ahari; Firouz Amani; Esmaeil Farzaneh

    2015-01-01

    Background: Skin cancer is the most common type of cancer in most countries and it holds the first or the second place in terms of frequency in different areas of the country. BCC is the most usual type of tumor in the white skinned people, and its incidence rate rises as individuals get older, especially after age 40.Thistype of skin cancer mostly occurs in the white skinned people and, in85% of cases; it develops on the head and neck. This study aimed at examining the geographical distribut...

  12. Subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation in BCC_AGCM2.2

    Science.gov (United States)

    Zuo, Jinqing; Ren, Hong-Li; Wu, Jie; Nie, Yu; Li, Qiaoping

    2016-09-01

    The subseasonal variability and predictability of the Arctic Oscillation/North Atlantic Oscillation (AO/NAO) is evaluated using a full set of hindcasts generated from the Beijing Climate Center Atmospheric General Circulation Model version 2.2 (BCC_AGCM2.2). It is shown that the predictability of the monthly mean AO/NAO index varies seasonally, with the highest predictability during winter (December-March) and the lowest during autumn (August-November), with respect to both observations and BCC_AGCM2.2 results. As compared with the persistence prediction skill of observations, the model skillfully predicts the monthly mean AO/NAO index with a one-pentad lead time during all winter months, and with a lead time of up to two pentads in December and January. During winter, BCC_AGCM2.2 exhibits an acceptable skill in predicting the daily AO/NAO index of ∼9 days, which is higher than the persistence prediction skill of observations of ∼4 days. Further analysis suggests that improvements in the simulation of storm track activity, synoptic eddy feedback, and troposphere-stratosphere coupling in the Northern Hemisphere could help to improve the prediction skill of subseasonal AO/NAO variability by BCC_AGCM2.2 during winter. In particular, BCC_AGCM2.2 underestimates storm track activity intensity but overestimates troposphere-stratosphere coupling, as compared with observations, thus providing a clue to further improvements in model performance.

  13. Inherited textures in the bcc phase furnish information about the type of transformation from the fcc phase

    International Nuclear Information System (INIS)

    Drawing annealed cylindric 18/8 Cr Ni steels, which are originally free of textures, produces the transformed phases - hcp and bcc - both showing major texture contributions with increasing stretching of the cylindric specimens. After stretching the original fcc-phase shows two orientations: [100]fcc vertical stroke vertical stroke cylinder axis and [111]fcc vertical stroke vertical stroke cylinder axis, i.e. direction of stress. In both cases the martensitic phase is produced by gliding and shear in the sequence fcc → hcp → bcc by Nishiyama-Wasserman (N-W) or Kurdjumov-Sachs (K-S) transformation in the (111)fcc planes, which enclose a small angle with direction of stress, i.e. cylinder axis. The calculated orientation distributions of the (110)bcc reflex are compared with the distribution measured by neutron diffraction to get information on the bulk material. The special K-S transformation with only 6 (110)bcc orientations shows relatively good agreement with the measured distribution, except at small angles ω between the cylinder axis and the scattering vector. This might be caused by the isotropic fraction of the fcc phase producing an anisotropic (110)bcc orientation distribution. (orig.)

  14. Effect of expansion/shrinkage of crystal lattice on hydrogen isotopes behavior in body-centered cubic metals

    International Nuclear Information System (INIS)

    Effects of shrinkage/expansion of crystal lattice on the diffusivity and the solubility of hydrogen isotopes in bcc-metals were investigated. In order to obtain systematic and detailed information, an energy was decomposed into two parts: potential-energy-of-hydrogen and elastic-energy. Both of the migration barrier and the solution energy of hydrogen were increased by lattice shrinkage and were decreased by lattice expansion, basically. Change of migration barrier was mainly subject to that of elastic-energy. However, when the crystal lattice was strongly shrunk, e.g. 5% shrinkage, the migration barrier was decreased due to an abrupt decrease of potential-energy-of-hydrogen, which resulted from increasing interaction between the hydrogen atom and the second-nearest neighbor metal atoms. (author)

  15. Lattice gauge theories

    International Nuclear Information System (INIS)

    In the last few years lattice gauge theory has become the primary tool for the study of nonperturbative phenomena in gauge theories. The lattice serves as an ultraviolet cutoff, rendering the theory well defined and amenable to numerical and analytical work. Of course, as with any cutoff, at the end of a calculation one must consider the limit of vanishing lattice spacing in order to draw conclusions on the physical continuum limit theory. The lattice has the advantage over other regulators that it is not tied to the Feynman expansion. This opens the possibility of other approximation schemes than conventional perturbation theory. Thus Wilson used a high temperature expansion to demonstrate confinement in the strong coupling limit. Monte Carlo simulations have dominated the research in lattice gauge theory for the last four years, giving first principle calculations of nonperturbative parameters characterizing the continuum limit. Some of the recent results with lattice calculations are reviewed

  16. Lattice theory for nonspecialists

    International Nuclear Information System (INIS)

    These lectures were delivered as part of the academic training programme at the NIKHEF-H. These lectures were intended primarily for experimentalists, and theorists not specializing in lattice methods. The goal was to present the essential spirit behind the lattice approach and consequently the author has concentrated mostly on issues of principle rather than on presenting a large amount of detail. In particular, the author emphasizes the deep theoretical infra-structure that has made lattice studies meaningful. At the same time, he has avoided the use of heavy formalisms as they tend to obscure the basic issues for people trying to approach this subject for the first time. The essential ideas are illustrated with elementary soluble examples not involving complicated mathematics. The following subjects are discussed: three ways of solving the harmonic oscillator problem; latticization; gauge fields on a lattice; QCD observables; how to solve lattice theories. (Auth.)

  17. Lattice Dynamical Interpretation of the Structure of \\zeta-Phase AgZn

    Science.gov (United States)

    Yamada, Yasusada; Noda, Yukio

    1988-04-01

    The crystal structure of \\zeta-phase AgZn has been reconsidered. It is shown that the static structure of \\zeta-AgZn is expressible in terms of (i) two types of lattice waves (phonon modes) and (ii) one type of probability density wave of Zn atom site-occupation. It is noted that the relevant phonon modes are the soft modes existing commonly in bcc Hume-Rothery alloys. It is pointed out that \\zeta-AgZn shares the common origin of stabilization with 9R martensites and ω-phase.

  18. Relational Lattice Axioms

    CERN Document Server

    Spight, Marshall

    2008-01-01

    Relational lattice is a formal mathematical model for Relational algebra. It reduces the set of six classic relational algebra operators to two: natural join and inner union. We continue to investigate Relational lattice properties with emphasis onto axiomatic definition. New results include additional axioms, equational definition for set difference (more generally anti-join), and case study demonstrating application of the relational lattice theory for query transformations.

  19. Partitions and their lattices

    OpenAIRE

    kunz, Milan

    2006-01-01

    Ferrers graphs and tables of partitions are treated as vectors. Matrix operations are used for simple proofs of identities concerning partitions. Interpreting partitions as vectors gives a possibility to generalize partitions on negative numbers. Partitions are then tabulated into lattices and some properties of these lattices are studied. There appears a new identity counting Ferrers graphs packed consecutively into isoscele form. The lattices form the base for tabulating combinatorial ident...

  20. First-principles calculation on core structures and Peierls stress of a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    Predicting atomistic properties of a dislocation is a first step toward an understanding of plastic behavior of materials, in particular BCC metals. The core structure and Peierls stress of a screw dislocation in BCC iron have been determined using the first-principles calculations based on the density functional theory with the large-scale supercell containing 231 atoms. For the a0/2[111] screw dislocation of BCC iron, the core structure was found, using 1 × 1 × 4 k-point samplings, to be a symmetric displacement field with no broken symmetry, and the Peierls stress was determined to be 1.1 GPa for the simple shear stress along (-110)<111>. (author)

  1. Lattice degeneracies of fermions

    International Nuclear Information System (INIS)

    We present a detailed description of the minimal degeneracies of geometric (Kaehler) fermions on all the lattices of maximal symmetries in n = 1, ..., 4 dimensions. We also determine the isolated orbits of the maximal symmetry groups, which are related to the minimal numbers of ''naive'' fermions on the reciprocals of these lattices. It turns out that on the self-reciprocal lattices the minimal numbers of naive fermions are equal to the minimal numbers of degrees of freedom of geometric fermions. The description we give relies on the close connection of the maximal lattice symmetry groups with (affine) Weyl groups of root systems of (semi-) simple Lie algebras. (orig.)

  2. Twisted mass lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Shindler, A. [Deutsches Elektronen-Synchrotron (DESY), Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2007-07-15

    I review the theoretical foundations, properties as well as the simulation results obtained so far of a variant of the Wilson lattice QCD formulation: Wilson twisted mass lattice QCD. Emphasis is put on the discretization errors and on the effects of these discretization errors on the phase structure for Wilson-like fermions in the chiral limit. The possibility to use in lattice simulations different lattice actions for sea and valence quarks to ease the renormalization patterns of phenomenologically relevant local operators, is also discussed. (orig.)

  3. Relative stability of bcc structures in ternary alloys with Ti50Al25Mo25 composition

    International Nuclear Information System (INIS)

    In reviewing the literature that concerns the CsCl-type intermetallic compound Ti2AlMo (B2), the question arises if this compound is preferably formed with respect to the high-temperature bcc completely disordered structure (A2). Our present work takes an ab initio approach to this subject. The first-principles linear-muffin-tin-orbital method was used to calculate the total energy of a series of bcc structures in the ternary system Ti-Al-Mo. Second, a cluster expansion in the tetrahedron approximation was calculated for each formation energy. Finally, a Connolly-Williams-like inversion scheme was used to obtain the formation energy of both the A2 phase and the partially ordered structure B2. From the calculations, the B2 formation energy came out to be approx. 10 mRy/atom lower than the A2 energy, suggesting a relative greater stability. The relative stability of other possible structures with the same global composition Ti50Al25Mo25 is discussed

  4. Co thin film with metastable bcc structure formed on GaAs(111 substrate

    Directory of Open Access Journals (Sweden)

    Minakawa Shigeyuki

    2014-07-01

    Full Text Available Co thin films are prepared on GaAs(111 substrates at temperatures ranging from room temperature to 600 ºC by radio-frequency magnetron sputtering. The growth behavior and the detailed resulting film structure are investigated by in-situ reflection high-energy electron diffraction and X-ray diffraction. In early stages of film growth at temperatures lower than 200 ºC, Co crystals with metastable A2 (bcc structure are formed, where the crystal structure is stabilized through hetero-epitaxial growth. With increasing the film thickness beyond 2 nm, the metastable structure starts to transform into more stable A1 (fcc structure through atomic displacements parallel to the A2{110} close-packed planes. The crystallographic orientation relationship between the A2 and the transformed A1 crystals is A1{111} || A2{110}. When the substrate temperature is higher than 400 ºC, Ga atoms of substrate diffuse into the Co films and a Co-Ga alloy with bcc-based ordered structure of B2 is formed.

  5. Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.

    Science.gov (United States)

    Kvashnin, Y O; Cardias, R; Szilva, A; Di Marco, I; Katsnelson, M I; Lichtenstein, A I; Nordström, L; Klautau, A B; Eriksson, O

    2016-05-27

    By means of first principles calculations, we investigate the nature of exchange coupling in ferromagnetic bcc Fe on a microscopic level. Analyzing the basic electronic structure reveals a drastic difference between the 3d orbitals of E_{g} and T_{2g} symmetries. The latter ones define the shape of the Fermi surface, while the former ones form weakly interacting impurity levels. We demonstrate that, as a result of this, in Fe the T_{2g} orbitals participate in exchange interactions, which are only weakly dependent on the configuration of the spin moments and thus can be classified as Heisenberg-like. These couplings are shown to be driven by Fermi surface nesting. In contrast, for the E_{g} states, the Heisenberg picture breaks down since the corresponding contribution to the exchange interactions is shown to strongly depend on the reference state they are extracted from. Our analysis of the nearest-neighbor coupling indicates that the interactions among E_{g} states are mainly proportional to the corresponding hopping integral and thus can be attributed to be of double-exchange origin. By making a comparison to other magnetic transition metals, we put the results of bcc Fe into context and argue that iron has a unique behavior when it comes to magnetic exchange interactions. PMID:27284671

  6. Change in the thermophysical properties of BCC iron during isothermal compression

    Science.gov (United States)

    Magomedov, M. N.

    2015-11-01

    Equation of state P( V/ V 0, T) and baric dependences of the thermodynamic properties of bcc iron are obtained using the Mie-Lennard-Jones interatomic pair potential and the Einstein model of a crystal without any adjustable parameters. The calculations performed along two isotherms at 300 and 1500 K from P = 0 to 8000 kbar = 800 GPa (i.e., to V/ V 0 = 0.5) show good agreement with the experimental data. Baric graphical dependences are obtained for the following properties: isothermal bulk modulus B T and B'( P), isochoric specific heat C v and C v ' ( P), isobaric specific heat C p , thermal expansion coefficient α p and α p ' ( P), and specific surface energy of (100) face σ and σ'( P). Analytical approximations are obtained for baric dependences B'( P), α p ( P), and σ'( P). It is shown that, at P → ∞, functions B T ( P) and σ( P) for bcc iron change linearly and function α p ' ( P) tends toward zero.

  7. Influence of orientation on the size effect in bcc pillars with different critical temperatures

    International Nuclear Information System (INIS)

    Research highlights: → Crystallographic orientation has no effect on the stress-strain behavior of bcc micro-and nanopillars. → Size dependence of bcc pillars correlates with the material specific critical temperature. → Dependence on critical temperature shows importance of screw dislocation mobility. → Contribution of screw dislocations is verified by the loading rate dependence of the yield stress and calculated activation volumes. - Abstract: The size effect in body-centered cubic metals is comprehensively investigated through micro/nano-compression tests performed on focused ion beam machined tungsten (W), molybdenum (Mo) and niobium (Nb) pillars, with single slip [2 3 5] and multiple slip [0 0 1] orientations. The results demonstrate that the stress-strain response is unaffected by the number of activated slip systems, indicating that dislocation-dislocation interaction is not a dominant mechanism for the observed diameter dependent yield strength and strain hardening. Furthermore, the limited mobility of screw dislocations, which is different for each material at ambient temperature, acts as an additional strengthening mechanism leading to a material dependent size effect. Nominal values and diameter dependence of the flow stress significantly deviate from studies on face-centered cubic metals. This is demonstrated by the correlation of size dependence with the material specific critical temperature. Activation volumes were found to decrease with decreasing pillar diameter further indicating that the influence of the screw dislocations decreases with smaller pillar diameter.

  8. Molecular dynamics simulation of dislocation-void interactions in BCC Mo

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Hyon-Jee [Department of Nuclear Engineering, University of California, Berkeley, CA (United States)], E-mail: hyon-jee@nuc.Berkeley.EDU; Wirth, Brian D. [Department of Nuclear Engineering, University of California, Berkeley, CA (United States)

    2009-04-30

    Molecular dynamics (MD) and molecular statics (MS) simulations have been performed to simulate the motion of a screw dislocation and its interaction with voids in irradiated body centered cubic (BCC) Mo. Considering the unique non-planar core structures of the screw dislocation in BCC metals, the behavior of screw dislocation motion as a function of temperature and applied shear stress is first discussed. A transition from smooth to rough motion of the screw dislocation is observed with increasing shear stress, as well as a change of dislocation glide plane from {l_brace}1 1 0{r_brace} to {l_brace}1 1 2{r_brace} with increasing temperature. The interaction of a screw dislocation with nanometer-sized voids observed in both dynamic and static conditions is then reported. The obstacle strength calculated from MS calculations shows a large increase in critical resolved shear stress for void diameter larger than about 3 nm. However, the MD results indicate that the screw dislocation interaction with void occurs via a simple shear mechanism.

  9. Molecular dynamics simulation of dislocation-void interactions in BCC Mo

    Energy Technology Data Exchange (ETDEWEB)

    Lee, H.J. [California Univ., Berkeley, Dept. NE/ERL, CA (United States); Osetksy, Y.N. [Oak Ridge National Laboratory, Computer Sciences and Mathematics Div., TN, AK (United States); Wirth, B. [California Univ., Berkeley, Nuclear Engineering Dept., UC, AK CA (United States)

    2007-07-01

    Full text of publication follows: The interaction between moving dislocations and nano-meter-sized radiation defect clusters controls the yield strength, ductility and flow localization behavior of structural materials under irradiation. To understand plastic deformation processes in body centered cubic (BCC) Mo, molecular Dynamics (MD) and molecular statics (MS) simulations have been performed. Considering the unique non-planar core structures of BCC screw dislocation, we first report the behavior of screw dislocation motion as a function of temperature and applied shear stress. A transition from smooth to rough motion of the screw dislocation is observed with increasing shear stress. The double kink nucleation and migration occurs in the smooth motion regime while interstitial clusters, prismatic dislocation loops, and vacancies are produced in the rough motion regime. As well, the screw dislocation glide plane is observed to change from {l_brace}110{r_brace} to {l_brace}112{r_brace} with increasing temperature. Then, we introduce the commonly observed radiation obstacles into the system and observe their interaction behavior with screw dislocations in both dynamic and static conditions. The initial results indicate that the screw dislocation interaction with void occurs via a simple shear mechanism, which shears the void by one Burgers vector per each passage. However, the obstacle strength calculated from molecular statics (MS) calculations of the energetics of the interaction shows a large increase in critical resolved shear stress for void diameter larger than about 3 nm. (authors)

  10. bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes

    Science.gov (United States)

    Liu, J. B.; Johnson, D. D.

    2009-04-01

    Using density-functional theory, we calculate the potential-energy surface (PES), minimum-energy pathway (MEP), and transition state (TS) versus hydrostatic pressure σhyd for the reconstructive transformation in Fe from body-centered cubic (bcc) to hexagonal closed-packed (hcp). At fixed σhyd , the PES is described by coupled shear (γ) and shuffle (η) modes and is determined from structurally minimized hcp-bcc energy differences at a set of (η,γ) . We fit the PES using symmetry-adapted polynomials, permitting the MEP to be found analytically. The MEP is continuous and fully explains the transformation and its associated magnetization and volume discontinuity at TS. We show that σhyd (while not able to induce shear) dramatically alters the MEP to drive reconstruction by a shuffle-only mode at ≤30GPa , as observed. Finally, we relate our polynomial-based results to Landau and nudge-elastic-band approaches and show they yield incorrect MEP in general.

  11. Equation of state of bcc-Mo by static volume compression to 410 GPa

    International Nuclear Information System (INIS)

    Unit cell volumes of Mo and Pt have been measured simultaneously to ≈400 GPa by x-ray powder diffraction using a diamond anvil cell and synchrotron radiation source. The body-centered cubic (bcc) phase of Mo was found to be stable up to 410 GPa. The equation of state (EOS) of bcc-Mo was determined on the basis of Pt pressure scale. A fit of Vinet EOS to the volume compression data gave K0 = 262.3(4.6) GPa, K0′ = 4.55(16) with one atmosphere atomic volume V0 = 31.155(24) A3. The EOS was in good agreement with the previous ultrasonic data within pressure difference of 2.5%–3.3% in the multimegabar range, though the EOS of Mo proposed from a shock compression experiment gave lower pressure by 7.2%–11.3% than the present EOS. The agreement would suggest that the Pt pressure scale provides an accurate pressure value in an ultra-high pressure range

  12. Trap effect of vacancy on hydrogen diffusivity in bcc-Fe

    Science.gov (United States)

    Zhu, Deqiong; Oda, Takuji

    2016-02-01

    Evaluation of tritium effective diffusivity in structural materials with defects is essential to appropriately estimate the accumulation and leakage of tritium in fusion reactors. In the present work, we focus on the trap effect of vacancy on the diffusivity of hydrogen in bcc-Fe. The hydrogen effective diffusivities in different bcc-Fe systems with varied hydrogen/vacancy ratios (H/V ratios) are evaluated by using molecular statics (MS) and molecular dynamics (MD) simulations, and are compared with that in the system without vacancy. The hydrogen effective diffusivity is obviously decreased due to the vacancy trap effect. The trap effect is more profound in small H/V-ratio systems due to the dependence of V-H binding energy on the number of trapped H atoms. The trapped H atoms hardly contribute to hydrogen diffusivity because of the difficulty in detrapping and small mobility of V-H complex. This fact results in a good correlation between the effective diffusivity of hydrogen and the fraction of H atoms solute in the bulk without being trapped by vacancy.

  13. Counting Hexagonal Lattice Animals

    OpenAIRE

    Mohammed, Mohamud

    2002-01-01

    We describe Maple packages for the automatic generation of generating functions(and series expansions) for counting lattice animals(fixed polyominoes), in the two-dimensional hexagonal lattice, of bounded but arbitrary width. Our Maple packages(complete with source code) are easy-to-use and available from my website.

  14. Nuclear lattice simulations

    Directory of Open Access Journals (Sweden)

    Epelbaum E.

    2010-04-01

    Full Text Available We review recent progress on nuclear lattice simulations using chiral effective field theory. We discuss lattice results for dilute neutron matter at next-to-leading order, three-body forces at next-to-next-toleading order, isospin-breaking and Coulomb effects, and the binding energy of light nuclei.

  15. Active Optical Lattice Filters

    OpenAIRE

    Gary Evans; MacFarlane, Duncan L.; Govind Kannan; Jian Tong; Issa Panahi; Vishnupriya Govindan; L. Roberts Hunt

    2005-01-01

    Optical lattice filter structures including gains are introduced and analyzed. The photonic realization of the active, adaptive lattice filter is described. The algorithms which map between gains space and filter coefficients space are presented and studied. The sensitivities of filter parameters with respect to gains are derived and calculated. An example which is relevant to adaptive signal processing is also provided.

  16. Flat Band Quastiperiodic Lattices

    Science.gov (United States)

    Bodyfelt, Joshua; Flach, Sergej; Danieli, Carlo

    2014-03-01

    Translationally invariant lattices with flat bands (FB) in their band structure possess irreducible compact localized flat band states, which can be understood through local rotation to a Fano structure. We present extension of these quasi-1D FB structures under incommensurate lattices, reporting on the FB effects to the Metal-Insulator Transition.

  17. Exobiopolymer production of Ophiocordyceps dipterigena BCC 2073: optimization, production in bioreactor and characterization

    Directory of Open Access Journals (Sweden)

    Prathumpai Wai

    2010-07-01

    Full Text Available Abstract Background Biopolymers have various applications in medicine, food and petroleum industries. The ascomycetous fungus Ophiocordyceps dipterigena BCC 2073 produces an exobiopolymer, a (1→3-β-D-glucan, in low quantity under screening conditions. Optimization of O. dipterigena BCC 2073 exobiopolymer production using experimental designs, a scale-up in 5 liter bioreactor, analysis of molecular weight at different cultivation times, and levels of induction of interleukin-8 synthesis are described in this study. Results In order to improve and certify the productivity of this strain, a sequential approach of 4 steps was followed. The first step was the qualitative selection of the most appropriate carbon and nitrogen sources (general factorial design and the second step was quantitative optimization of 5 physiological factors (fractional factorial design. The best carbon and nitrogen source was glucose and malt extract respectively. From an initial production of 2.53 g·L-1, over 13 g·L-1 could be obtained in flasks under the improved conditions (5-fold increase. The third step was cultivation in a 5 L bioreactor, which produced a specific growth rate, biomass yield, exobiopolymer yield and exobiopolymer production rate of 0.014 h-1, 0.32 g·g-1 glucose, 2.95 g·g biomass-1 (1.31 g·g-1 sugar, and 0.65 g.(L·d-1, respectively. A maximum yield of 41.2 g·L-1 was obtained after 377 h, a dramatic improvement in comparison to the initial production. In the last step, the basic characteristics of the biopolymer were determined. The molecular weight of the polymer was in the range of 6.3 × 105 - 7.7 × 105 Da. The exobiopolymer, at 50 and 100. μg·mL-1, induced synthesis in normal dermal human fibroblasts of 2227 and 3363 pg·mL-1 interleukin-8 respectively. Conclusions High exobiopolymer yield produced by O. dipterigena BCC 2073 after optimization by qualitative and quantitative methods is attractive for various applications. It induced high

  18. MD modeling of screw dislocation influence upon initiation and mechanism of BCC-HCP polymorphous transition in iron

    Science.gov (United States)

    Dremov, V. V.; Ionov, G. V.; Sapozhnikov, F. A.; Smirnov, N. A.; Karavaev, A. V.; Vorobyova, M. A.; Ryzhkov, M. V.

    2015-09-01

    The present work is devoted to classical molecular dynamics investigation into microscopic mechanisms of the bcc-hcp transition in iron. The interatomic potential of EAM type used in the calculations was tested for the capability to reproduce ab initio data on energy evolution along the bcc-hcp transformation path (Burgers deformation + shuffe) and then used in the large-scale MD simulations. The large-scale simulations included constant volume deformation along the Burgers path to study the origin and nature of the plasticity, hydrostatic volume compression of defect free samples above the bcc to hcp transition threshold to observe the formation of new phase embryos, and the volume compression of samples containing screw dislocations to study the effect of the dislocations on the probability of the new phase critical embryo formation. The volume compression demonstrated high level of metastability. The transition starts at pressure much higher than the equilibrium one. Dislocations strongly affect the probability of the critical embryo formation and significantly reduce the onset pressure of transition. The dislocations affect also the resulting structure of the samples upon the transition. The formation of layered structure is typical for the samples containing the dislocations. The results of the simulations were compared with the in-situ experimental data on the mechanism of the bcc-hcp transition in iron.

  19. Investigation of irradiation strengthening of b.c.c. metals and their alloys. Progress report, January 1976--October 1976

    International Nuclear Information System (INIS)

    Research on irradiation of bcc metals and alloys is reported. Data and information are presented in appendixes on low temperature neutron irradiation of Nb, effects of tritium on the yield stress of Nb, multiple dislocation motion, dislocation group motion, dislocation kinetics, and computer simulation of dislocation motion

  20. A realistic lattice example

    Energy Technology Data Exchange (ETDEWEB)

    Courant, E.D.; Garren, A.A.

    1985-10-01

    A realistic, distributed interaction region (IR) lattice has been designed that includes new components discussed in the June 1985 lattice workshop. Unlike the test lattices, the lattice presented here includes utility straights and the mechanism for crossing the beams in the experimental straights. Moreover, both the phase trombones and the dispersion suppressors contain the same bending as the normal cells. Vertically separated beams and 6 Tesla, 1-in-1 magnets are assumed. Since the cells are 200 meters long, and have 60 degree phase advance, this lattice has been named RLD1, in analogy with the corresponding test lattice, TLD1. The quadrupole gradient is 136 tesla/meter in the cells, and has similar values in other quadrupoles except in those in the IR`s, where the maximum gradient is 245 tesla/meter. RLD1 has distributed IR`s; however, clustered realistic lattices can easily be assembled from the same components, as was recently done in a version that utilizes the same type of experimental and utility straights as those of RLD1.

  1. Interactions of foreign interstitial and substitutional atoms in bcc iron from ab initio calculations

    International Nuclear Information System (INIS)

    C and N atoms are the most frequent foreign interstitial atoms (FIAs), and often incorporated into the surface layers of steels to enhance their properties by thermochemical treatments. Al, Si, Ti, V, Cr, Mn, Co, Ni, Cu, Nb and Mo are the most common alloying elements in steels, also can be called foreign substitutional atoms (FSAs). The FIA and FSA interactions play an important role in the diffusion of C and N atoms, and the microstructures and mechanical properties of surface modified layers. Ab initio calculations based on the density functional theory are carried out to investigate FIA interactions with FSA in ferromagnetic bcc iron. The FIA–FSA interactions are analyzed systematically from five aspects, including interaction energies, density of states (DOS), bond populations, electron density difference maps and local magnetic moments

  2. Solute/impurity diffusivities in bcc Fe: A first-principles study

    International Nuclear Information System (INIS)

    Chinese low activation martensitic steel (CLAM) has been designed with decreased W content and increased Ta content to improve performance. We performed first-principles calculations to investigate the diffusion properties of solute element (Cr, W, Mn, V, Ta) and C diffusion with a nearby solute element inside bcc Fe. The self-diffusion coefficients and solute diffusion coefficients in Fe host were derived using the nine-frequency model. A relatively lower diffusivity was observed for W in paramagnetic state, implying enriched W concentration inside Fe host. The solute atom interacts strongly with C impurity, depending on the interatomic distance. According to our calculations, formation of Ta carbide precipitates is energetically preferred by trapping C impurity around Ta atom. Our theoretical results are helpful for investigating the evolution of microstructure of steels for engineering applications

  3. Hot electron transport in thin bcc FeCo spin valves - room temperature magnetocurrent exceeding 1200%

    Energy Technology Data Exchange (ETDEWEB)

    Kefes, Christoph; Heindl, Emanuel; Vancea, Johann; Back, Christian [Department of Physics, University of Regensburg, 93040 Regensburg (Germany)

    2009-07-01

    We use the tip of a scanning tunneling microscope to create a nonequilibrium unipolar electron distribution in a metal layer and measure the subsequent perpendicular ballistic hot electron transport through thin single crystalline metallic spin valves by employing ballistic electron emission microscopy (BEEM). By variation of the thickness of one of the ferromagnetic layers we can determine the spin dependent attenuation lengths which reflect the bulk hot electron transport along the[100]-axis of the bcc FeCo-layers. While the minority spin attenuation length is found to be energy independent and about 0.8 nm, the majority spin attenuation length is about 6 times larger within the measured energy interval of 1.3 up to 2 eV above the Fermi level. Consequently, a magnetocurrent effect exceeding 1200 % accompanied by a monotonic bias voltage behavior is observed at room temperature.

  4. Atomistic studies of nucleation of He clusters and bubbles in bcc iron

    Science.gov (United States)

    Yang, L.; Deng, H. Q.; Gao, F.; Heinisch, H. L.; Kurtz, R. J.; Hu, S. Y.; Li, Y. L.; Zu, X. T.

    2013-05-01

    Atomistic simulations of the nucleation of He clusters and bubbles in bcc iron at 800 K have been carried out using the newly developed Fe-Fe interatomic potential, along with Ackland potential for the Fe-Fe interactions. Microstructure changes were analyzed in detail. We found that a He cluster with four He atoms is able to push out an iron interstitial from the cluster, creating a Frenkel pair. Small He clusters and self-interstitial atom (SIA) can migrate in the matrix, but He-vacancy (He-V) clusters are immobile. Most SIAs form clusters, and only the dislocation loops with a Burgers vector of b = 1/2 appear in the simulations. SIA clusters (or loops) are attached to He-V clusters for He implantation up to 1372 appm, while the He-V cluster-loop complexes with more than one He-V cluster are formed at the He concentration of 2057 appm and larger.

  5. Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    Bakaev, A., E-mail: abakaev@sckcen.be [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Department of Experimental Nuclear Physics, Institute of Physics, Nanotechnologies and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya Str., 195251 St. Petersburg (Russian Federation); Terentyev, D. [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); He, X. [China Institute of Atomic Energy, PO Box 275-51, 102413 Beijing (China); Van Neck, D. [Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2014-12-15

    The interaction of Mn, Si and Cr with a vacancy and self-interstitial defects in BCC Fe has been analyzed using ab initio calculations. While the interaction of the considered solute clusters with a single vacancy is linearly additive, there is a considerable synergetic effect in the case of self-interstitial atoms, found to bind strongly with Mn–Si pairs. The latter therefore act as deep trapping configurations for self-interstitials. At the same time, the presence of the point defects nearby weakly attractive Mn–Si pairs significantly enhances the solute–solute binding. The revealed effects are rationalized on the basis of charge density and local magnetic moment distributions.

  6. Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons

    Science.gov (United States)

    Xin, Yuepeng; Ma, Yuexing; Luo, Hongzhi; Meng, Fanbin; Liu, Heyan

    2016-05-01

    The electronic structure, atomic disorder and magnetic properties of the Heusler alloy Fe2MnGa have been investigated experimentally and theoretically. BCC Fe2MnGa ribbon samples were prepared. Experimentally, a saturation magnetic moment (3.68 μB at 5 K) much larger than the theoretical value (2.04 μB) has been reported. First-principles calculations indicate that the difference is related to the Fe-Mn disorder between A, B sites, as can also be deduced from the XRD pattern. L21 type Fe2MnGa is a ferrimagnet with antiparallel Fe and Mn spin moments. However, when Fe-Mn disorder occurs, part of Mn moments will be parallel to Fe moments, and the Fe moments also clearly increase simultaneously. All this results in a total moment of 3.74 μB, close to the experimental value.

  7. The effect of hydrogen on the electronic structure of kink in bcc iron

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The electronic structures of kinks in the [100](010) and 1/2[111](-110) edge dislocations in bcc iron containing hydrogen are investigated by means of the first-principles DMol method and the discrete variational method.The effects of hydrogen on the kinks are discussed.The results show that hydro-gen forms weak bonding states with its neighboring host atoms,and since hydrogen draws charge from its neighboring host atoms,the interactions between most of the host atoms are weakened com-pared with those of the corresponding atomic pairs in the clean kinks.This indicates that the migration of kink,i.e.the motion of dislocation,is easier in the doping hydrogen kink than in the clean kink,which may be the solid solution softening effect resulting from the impurity hydrogen.

  8. Computer simulation of vacancy and interstitial clusters in bcc and fcc metals

    International Nuclear Information System (INIS)

    Interstitial clusters in bcc-Fe and fcc-Cu and vacancy clusters in fcc-Cu have been studied by computer simulation using different types of interatomic potentials such as a short-ranged empirical pair potential of Johnson type, short-ranged many-body potentials of Finnis-Sinclair type and long-ranged pair potentials obtained within the generalized pseudopotential theory. The stability of a self interstitial in bcc-Fe was found to be dependent on the range of potential but not on the type. Thus, both short-ranged potentials simulated left angle 110 right angle dumb-bell as a stable configuration while in the case of the long-ranged potential the stable configuration is the left angle 111 right angle crowdion. Nevertheless the structure and properties of interstitial clusters were found to be qualitatively the same with all the potentials. Up to 50 interstitials, the most stable clusters were found as perfect dislocation loops with Burgers vector vectorb=1/2 left angle 111 right angle. The stability of interstitial clusters in Cu also does not depend on the potential and for the same sizes the most stable configurations are faulted Frank loops 1/3 left angle 111 right angle {111} and edge loops in the {110} plane. The structure and stability of vacancy clusters in fcc-Cu were found to be dependent mainly on both the range of potential and equilibrium conditions. Thus for long-ranged non-equilibrium pair potentials vacancy clusters in the {111} plane collapsed and formed vacancy loops or stacking fault tetrahedra depending on the shape of the initial vacancy platelet. For the short-ranged equilibrium many-body potential vacancy clusters do not collapse into loops or tetrahedra. The process of vacancy clustering in the cascade region has been studied by molecular dynamics. (orig.)

  9. Vacancy–solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations

    International Nuclear Information System (INIS)

    Highlights: ► Interactions of vacancies with 3p, 3d, and 4d impurities in bcc Fe are calculated ab initio. ► Ferromagnetic and disordered paramagnetic states of the Fe matrix are considered. ► Three groups of impurities whose interactions with vacancies strongly depend on magnetic order. ► Compound-formers (Al, Si, P, S), insoluble elements (Cu, Ag), and magnetic elements (Mn, Co, Ni). ► The results are applied to interpret anomalies of vacancy trapping and impurity diffusion. - Abstract: Vacancy–solute interactions play a crucial role in diffusion-controlled processes, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. Detailed knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on the density functional theory and employing the locally self-consistent Green’s function technique, we develop a database of vacancy–solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Sc–Cu), and 4d (Y–Ag) elements. Unrelaxed interactions within the first three coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a strong effect on the vacancy–solute interactions. Implications of the obtained results for interpreting the effects of vacancy trapping and enhanced impurity diffusion are discussed.

  10. Lattice gauge theory

    International Nuclear Information System (INIS)

    Lattice gauge theory is now ten years old. Apart from the theoretical insight the lattice formulation gives, it is very well suited for computer simulations, as its inventor advocated already some five years ago at this school. Since three years this approach has extracted useful information out of lattice gauge theory and spurred many interesting questions. In the first lecture, I will assume there are no experts in the audience and explain some basic facts in quarkless quantumchromodynamics on a lattice (QCD). Then, in the second lecture, we shall review tests for the consistency of the numerical results so far obtained. The third lecture shall deal with a more esoteric subject: that of large N reduced models. The list of references is by no means meant to be exhaustive; for that the reader is referred to ref. 27

  11. Lattice supersymmetric ward identities

    International Nuclear Information System (INIS)

    SUSY Ward identities for the N=1 SU(2) SUSY Yang-Mills theory are studied on the lattice in a non-perturbative numerical approach. As a result a determination of the subtracted gluino mass is obtained

  12. Computers for Lattice QCD

    International Nuclear Information System (INIS)

    The architecture and capabilities of the computers currently in use for large-scale lattice QCD calculations are described and compared. Based on this present experience, possible future directions are discussed

  13. Influence of dislocation structure and impurities on void lattice formation in crystals under irradiation

    International Nuclear Information System (INIS)

    The void ordering under irradiation in simple cubic, bcc, fcc and hcp-crystals is considered within the framework of the dislocation model of void lattice formation based upon the absorption of perfect interstitial loops by voids. The ordering criterion is derived taking into account not only perfect loopd but Frank sessile loops and straight dislocations as well. Analytical dependence of void lattice parameters on the concentration of the loop nucleation sites is derived. Impurities are shown to stimulate or prevent void ordering depending on their influence on the loop nature. Finally, a mechanism of loop-punching from submicroscopic overpressurized gas bubbles is considered as a possible source of perfect loops which could induce the swelling saturation and void ordering in fcc metals with low stacking fault energy. 15 refs.; 3 figs

  14. Vector Lattice Vortex Solitons

    Institute of Scientific and Technical Information of China (English)

    WANG Jian-Dong; YE Fang-Wei; DONG Liang-Wei; LI Yong-Ping

    2005-01-01

    @@ Two-dimensional vector vortex solitons in harmonic optical lattices are investigated. The stability properties of such solitons are closely connected to the lattice depth Vo. For small Vo, vector vortex solitons with the total zero-angular momentum are more stable than those with the total nonzero-angular momentum, while for large Vo, this case is inversed. If Vo is large enough, both the types of such solitons are stable.

  15. News from lattice QCD

    International Nuclear Information System (INIS)

    Full text: We sketch the general concepts of the lattice regularisation in quantum field theory, which enables Monte Carlo simulations and non-perturbative numerical measurements of observables in particle physics. We then address the status of lattice QCD with 2+1 flavours of dynamical quarks, where hadron masses can now be evaluated from the first principles of QCD close to the percent level. (author)

  16. News from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Bietenholz, Wolfgang [Universidad Nacional Autonoma de Mexico (UNAM) (Mexico)

    2011-07-01

    Full text: We sketch the general concepts of the lattice regularisation in quantum field theory, which enables Monte Carlo simulations and non-perturbative numerical measurements of observables in particle physics. We then address the status of lattice QCD with 2+1 flavours of dynamical quarks, where hadron masses can now be evaluated from the first principles of QCD close to the percent level. (author)

  17. Automated Lattice Perturbation Theory

    Energy Technology Data Exchange (ETDEWEB)

    Monahan, Christopher

    2014-11-01

    I review recent developments in automated lattice perturbation theory. Starting with an overview of lattice perturbation theory, I focus on the three automation packages currently "on the market": HiPPy/HPsrc, Pastor and PhySyCAl. I highlight some recent applications of these methods, particularly in B physics. In the final section I briefly discuss the related, but distinct, approach of numerical stochastic perturbation theory.

  18. Lattice Operators and Topologies

    OpenAIRE

    Eva Cogan

    2009-01-01

    Working within a complete (not necessarily atomic) Boolean algebra, we use a sublattice to define a topology on that algebra. Our operators generalize complement on a lattice which in turn abstracts the set theoretic operator. Less restricted than those of Banaschewski and Samuel, the operators exhibit some surprising behaviors. We consider properties of such lattices and their interrelations. Many of these properties are abstractions and generalizations of topological spaces. The approach is...

  19. Supersymmetry on the lattice

    CERN Document Server

    Bergner, Georg

    2016-01-01

    We discuss the motivations, difficulties and progress in the study of supersymmetric lattice gauge theories focusing in particular on ${\\cal N}=1$ and ${\\cal N}=4$ super Yang-Mills in four dimensions. Brief reviews of the corresponding lattice formalisms are given and current results are presented and discussed. We conclude with a summary of the main aspects of current work and prospects for the future.

  20. Lattice supersymmetry and string phenomenology

    OpenAIRE

    Giedt, Joel

    2003-01-01

    I discuss the usefulness of lattice supersymmetry in relation to string phenomenology. I suggest how lattice results might be incorporated into string phenomenology. I outline difficulties and describe some constructions that contain an exact lattice version of supersymmetry, thereby reducing fine-tuning of the regulator. I mention some problems that occur for these lattices.

  1. Fine lattice stochastic modeling of particle fuels in HTGR fuel elements

    International Nuclear Information System (INIS)

    There is growing interest worldwide in high temperature gas-cooled reactors (HTGRs) as candidates for next generation reactor systems. Either in a pebble type or in a prismatic type HTGR, coated particle fuel (TRISO fuel) appears to be the most promising fuel candidate to be used. For design and analysis of such a reactor, transport models, in particular, stochastic models that permit the simulation of neutron transport through the stochastic mixture of fuel and moderator materials, are becoming essential and gaining importance. Naturally, the Monte Carlo methods have been used for this situation. However, the methods reported in the literature all have their own deficiencies. In this thesis, we propose a new Monte Carlo method named fine lattice stochastic (FLS) modeling that is distinct from others. This method is based on fine lattice system in which a lattice circumscribes a fuel particle. Once the problem is given, an interface Fortran code gives out the TRISO particle fuel configurations (a set of lattice center points only) for MCNP input. The number of available lattice center points is far larger than the number of fuel particles according to packing fraction of the fuel element. We apply discrete random sampling here to choose a certain number of lattices to fill with fuel particles. In this aspect, FLS modeling allows more realistic fuel particle distributions. In this thesis, only simple cube (SC) structure is used in cubic lattice. However, FLS model can be easily extended to BCC, FCC structures or hexagonal prism type lattice. The criticality calculations for our FLS modeling were first tested on a small cube problem and compared with other models. The results indicate that the new stochastic model is an accurate and efficient approach to analyze TRISO particle fuel configurations. Then the FLS modeling was performed to analyze HTGR fuel elements for both pebble type and prismatic type and the results were also good as expected

  2. Ion irradiation effects on high purity bcc Fe and model FeCr alloys

    International Nuclear Information System (INIS)

    FeCr binary alloys are a simple representative of the reduced activation ferritic/martensitic (F-M) steels, which are currently the most promising candidates as structural materials for the sodium cooled fast reactors (SFR) and future fusion systems. However, the impact of Cr on the evolution of the irradiated microstructure in these materials is not well understood in these materials. Moreover, particularly for fusion applications, the radiation damage scenario is expected to be complicated further by the presence of large quantities of He produced by the nuclear transmutation (∼ 10 appm He/dpa). Within this context, an elaborate ion irradiation study was performed at 500 C on a wide variety of high purity FeCr alloys (with Cr content ranging from ∼ 3 wt.% to 14 wt.%) and a bcc Fe, to probe in detail the influence of Cr and He on the evolution of microstructure. The irradiations were performed using Fe self-ions, in single beam mode and in dual beam mode (damage by Fe ions and co-implantation of He), to separate ballistic damage effect from the impact of simultaneous He injection. Three different dose ranges were studied: high dose (157 dpa, 17 appm He/dpa for the dual beam case), intermediate dose (45 dpa, 57 appm He/dpa for dual beam case) and in-situ low dose (0.33 dpa, 3030 appm He/dpa for the dual beam case). The experiments were performed at the JANNuS triple beam facility and dual beam in situ irradiation facility at CEA-Saclay and CSNSM, Orsay respectively. The microstructure was principally characterized by conventional TEM, APT and EDS in STEM mode. The main results are as follows: 1) A comparison of the cavity microstructure in high dose irradiated Fe revealed strong swelling reduction by the addition of He. It was achieved by a drastic reduction in cavity sizes and an increased number density. This behaviour was observed all along the damage depth, up to the damage peak. 2) Cavity microstructure was also studied in the dual beam high dose

  3. Digital lattice gauge theories

    CERN Document Server

    Zohar, Erez; Reznik, Benni; Cirac, J Ignacio

    2016-01-01

    We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with $2+1$ dimensions and higher, are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through pertubative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards experimental realizations. The scheme applies to generic gauge theories with Lie or finite symmetry groups, both Abelian and non-Abelian. As a concrete example, we present the construction of a digital quantum simulator for a $\\mathbb{Z}_{3}$ lattice gauge theory with dynamical fermionic matter in $2+1$ dimensions, using ultracold atoms in optical lattices, involving three atomic species, representing the matter, gauge and auxiliary degrees of freedom, that are separated in three different layers. By moving the ancilla atoms...

  4. Graphene antidot lattice waveguides

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor; Gunst, Tue; Markussen, Troels;

    2012-01-01

    We introduce graphene antidot lattice waveguides: nanostructured graphene where a region of pristine graphene is sandwiched between regions of graphene antidot lattices. The band gaps in the surrounding antidot lattices enable localized states to emerge in the central waveguide region. We model...... the waveguides via a position-dependent mass term in the Dirac approximation of graphene and arrive at analytical results for the dispersion relation and spinor eigenstates of the localized waveguide modes. To include atomistic details we also use a tight-binding model, which is in excellent agreement...... with the analytical results. The waveguides resemble graphene nanoribbons, but without the particular properties of ribbons that emerge due to the details of the edge. We show that electrons can be guided through kinks without additional resistance and that transport through the waveguides is robust against...

  5. Electronic structure of nanosized bcc Cu precipitates in Fe-Cu alloys studied by positron 2D-ACAR

    International Nuclear Information System (INIS)

    Based on the finding with the use of the coincidence Doppler measurements that the nanosized Cu precipitates are coherently embedded in the Fe-Cu matrix alloy, taking a bcc structure and acting as efficient positron traps, we measured 2D-ACARs of carefully grown and heat treated single crystals of Fe-Cu. We found that the precipitates have a Fermi surface with 12 necks touching the {110} Bragg planes of the bcc Brillouin zone, which contrasts distinctly with that of the bulk Cu with 8 necks touching the {111} Bragg planes of the fcc Brillouin zone. The 3 dimensional momentum reconstruction of the 2D-ACAR data showed that the Fermi surface cutoff of the Cu precipitates is blurred considerably as compared with that of bulk fcc Cu, suggesting a marked size effect in the momentum distribution. (orig.)

  6. Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe

    Energy Technology Data Exchange (ETDEWEB)

    You, Yu-Wei; Kong, Xiang-Shan; Wu, Xue-Bang; Liu, Wei [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China); Liu, C.S., E-mail: csliu@issp.ac.cn [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China); Fang, Q.F. [Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China); Chen, J.L.; Luo, G.-N. [Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031 (China); Wang, Zhiguang [Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou 730000 (China)

    2014-12-15

    Solute–vacancy binding energy is a key quantity in understanding solute diffusion kinetics and phase segregation, and may help choice of alloy compositions for future material design. However, the binding energy of solute with vacancy is notoriously difficult to measure and largely unknown in bcc Fe. With first-principles method, we systemically calculate the binding energies of solute (3p, 4p, 5p and 6p alloying solutes are included) with vacancy, divacancy and solute in bcc Fe. The binding energy of Si with vacancy in the present work is in good consistent with experimental value available. All the solutes considered are able to form stable solute–vacancy, solute–divacancy complexes, and the binding strength of solute–divacancy is about two times larger than that of solute–vacancy. Most solutes could not form stable solute–solute complexes except S, Se, In and Tl. The factors controlling the binding energies are analyzed at last.

  7. First-principles calculation for the effect of hydrogen atoms on the mobility of a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    Effect of hydrogen atoms on the mobility of a screw dislocation in BCC iron has been evaluated using the first-principles calculation. The stable position of a hydrogen atom is found to be near the screw dislocation core and inside the core respectively when the dislocation is at the easy-core or hard-core configuration in BCC iron. The intrinsically unstable hard-core configuration of the screw dislocation is stabilized when a hydrogen atom is trapped inside the core. On the basis of this first-principles result, an elastic string model of a dislocation is developed to predict the kink motion in the presence of a hydrogen atom. It is found that a double-kink formation is facilitated when a hydrogen atom is located near a dislocation line, however, a kink motion is retarded when a hydrogen atom is behind the kink. (author)

  8. First-principles calculation on the interaction of an interstitial hydrogen atom with a screw dislocation in BCC iron

    International Nuclear Information System (INIS)

    The interaction of an interstitial hydrogen atom with a screw dislocation in BCC iron has been determined using the first principles calculation. The calculation was carried out for a pair of screw dislocations using the large-scale supercell containing 231 atoms and 1 x 1 x 4 k-point samplings. It is found that a hydrogen atom at an octahedral site near the screw dislocation attracts the dislocation core under the applied shear stress condition. However, the resultant stress-strain relation in the presence of a hydrogen atom is found to be almost the same with that of no hydrogen case. This indicates clearly that a significant enhancement of dislocation mobility, previously reported in Al, is not observed in BCC iron. (author)

  9. Interactions of solute (3p, 4p, 5p and 6p) with solute, vacancy and divacancy in bcc Fe

    International Nuclear Information System (INIS)

    Solute–vacancy binding energy is a key quantity in understanding solute diffusion kinetics and phase segregation, and may help choice of alloy compositions for future material design. However, the binding energy of solute with vacancy is notoriously difficult to measure and largely unknown in bcc Fe. With first-principles method, we systemically calculate the binding energies of solute (3p, 4p, 5p and 6p alloying solutes are included) with vacancy, divacancy and solute in bcc Fe. The binding energy of Si with vacancy in the present work is in good consistent with experimental value available. All the solutes considered are able to form stable solute–vacancy, solute–divacancy complexes, and the binding strength of solute–divacancy is about two times larger than that of solute–vacancy. Most solutes could not form stable solute–solute complexes except S, Se, In and Tl. The factors controlling the binding energies are analyzed at last

  10. Observation of quasi-fast diffusion process in sup 3 He- sup 4 He solid solutions near BCC-HCP

    CERN Document Server

    Mikhin, N P; Rudavskij, E Y

    2001-01-01

    By means of pulsed NMR one investigated into diffusion processes i sup 3 He dilute solid solution in sup 4 He at the BCC-HCP phase equilibrium line and in a melting-point curve. The applied techniques of the spin echo enabled to separate contributions made by all co-existing phases. It is determined that alongside with the contributions relevant to the equilibrium phases a secondary diffusion process characterized by anomalously high value of the diffusion coefficient manifests itself. It is shown to be close to the value of diffusion coefficient for liquid helium while diffusion is a spatially restricted one. One assumes that the observed effect may be associated with occurrence of liquid drops in the BCC-HCP transition process

  11. Impact of Intragranular Substructure Parameters on the Forming Limit Diagrams of Single-Phase B.C.C. Steels

    Directory of Open Access Journals (Sweden)

    Gérald Franz

    2013-11-01

    Full Text Available An advanced elastic-plastic self-consistent polycrystalline model, accounting for intragranular microstructure development and evolution, is coupled with a bifurcation-based localization criterion and applied to the numerical investigation of the impact of microstructural patterns on ductility of single-phase steels. The proposed multiscale model, taking into account essential microstructural aspects, such as initial and induced textures, dislocation densities, and softening mechanisms, allows us to emphasize the relationship between intragranular microstructure of B.C.C. steels and their ductility. A qualitative study in terms of forming limit diagrams for various dislocation networks, during monotonic loading tests, is conducted in order to analyze the impact of intragranular substructure parameters on the formability of single-phase B.C.C. steels.

  12. A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems

    International Nuclear Information System (INIS)

    Habit planes between face-centered cubic (fcc)/body-centered cubic (bcc) phases usually exhibit irrational orientations, which often agree with the O-line criterion. Previously, energy calculation was made to test whether the habit planes were energetically favorable, but the values of the energy were found very sensitive to the initial atomic configuration in an irrationally orientated interface. In this paper, under the O-line condition, simple selection criteria are proposed to define and remove interfacial interstitials and vacancies in the initial atomic configuration. The criteria are proved to be effective in obtaining robust energy results. Interfacial energies of two types of O-line interfaces in fcc/bcc systems are calculated following the criteria. The observed transformation crystallography of precipitates in Ni–Cr and Cu–Cr systems can be explained consistently as the irrational habit plane in each system is associated with the lowest energy O-line interface. (paper)

  13. Exact Lattice Supersymmetry

    Energy Technology Data Exchange (ETDEWEB)

    Catterall, Simon; Kaplan, David B.; Unsal, Mithat

    2009-03-31

    We provide an introduction to recent lattice formulations of supersymmetric theories which are invariant under one or more real supersymmetries at nonzero lattice spacing. These include the especially interesting case of N = 4 SYM in four dimensions. We discuss approaches based both on twisted supersymmetry and orbifold-deconstruction techniques and show their equivalence in the case of gauge theories. The presence of an exact supersymmetry reduces and in some cases eliminates the need for fine tuning to achieve a continuum limit invariant under the full supersymmetry of the target theory. We discuss open problems.

  14. Computational study of atomic mobility for the bcc phase of the U-Pu-Zr ternary system

    Energy Technology Data Exchange (ETDEWEB)

    Li Weibang [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi' an 710072 (China); Hu Rui, E-mail: lijsh2009@gmail.co [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi' an 710072 (China); Cui, Y.-W. [Department of Materials Science and Engineering, Ohio State University, Columbus, OH 43210 (United States); Madrid Institute for Advanced Studies in Materials, IMDEA Materials, C/Profesor Aranguren s/n, 28040 Madrid (Spain); Zhong Hong; Chang Hui; Li Jinshan; Zhou Lian [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi' an 710072 (China)

    2010-12-31

    Experimental diffusion data in literature has been evaluated to assess the atomic mobility for the bcc phase in the U-Pu-Zr system by means of the DICTRA-type (Diffusion Controlled TRAnsformation) phenomenological treatment. The developed mobility database has been validated by comprehensive comparisons made between the experimental and calculated diffusion coefficients, as well as other interesting details resulting from interdiffusion, e.g. the concentration profile and the diffusion path of diffusion couples.

  15. Computational study of atomic mobility for the bcc phase of the U-Pu-Zr ternary system

    Science.gov (United States)

    Li, Weibang; Hu, Rui; Cui, Y.-W.; Zhong, Hong; Chang, Hui; Li, Jinshan; Zhou, Lian

    2010-12-01

    Experimental diffusion data in literature has been evaluated to assess the atomic mobility for the bcc phase in the U-Pu-Zr system by means of the DICTRA-type (Diffusion Controlled TRAnsformation) phenomenological treatment. The developed mobility database has been validated by comprehensive comparisons made between the experimental and calculated diffusion coefficients, as well as other interesting details resulting from interdiffusion, e.g. the concentration profile and the diffusion path of diffusion couples.

  16. Computational study of atomic mobility for the bcc phase of the U-Pu-Zr ternary system

    International Nuclear Information System (INIS)

    Experimental diffusion data in literature has been evaluated to assess the atomic mobility for the bcc phase in the U-Pu-Zr system by means of the DICTRA-type (Diffusion Controlled TRAnsformation) phenomenological treatment. The developed mobility database has been validated by comprehensive comparisons made between the experimental and calculated diffusion coefficients, as well as other interesting details resulting from interdiffusion, e.g. the concentration profile and the diffusion path of diffusion couples.

  17. Epitaxial growth of bcc transition metal films and superlattices onto MgO (111), (011) and (001) substrates

    Energy Technology Data Exchange (ETDEWEB)

    Mattson, J.E.; Fullerton, E.E.; Sowers, C.H.; Bader, S.D.

    1994-04-01

    We demonstrate epitaxial growth of the bcc transition metals Nb, Mo, Fe, and Cr via sputtering onto single crystal MgO substrates. The epitaxial growth orientations are (011), (112) and (001) when grown onto MgO (111), (011) and (001), respectively. Further we demonstrate that under appropriate growth conditions, superlattices of these materials (e.g., Fe/Cr, Fe/V and Mo/V) can be grown with the same epitaxial order as the films.

  18. Growth of a brittle crack (001) in 3D bcc iron crystal with a Cu nano-particle

    Czech Academy of Sciences Publication Activity Database

    Uhnáková, Alena; Machová, Anna; Hora, Petr; Červená, Olga

    2014-01-01

    Roč. 83, February (2014), s. 229-234. ISSN 0927-0256 R&D Projects: GA ČR GA101/09/1630 Institutional support: RVO:61388998 Keywords : brittle crack extension * 3D * mode I * bcc iron * Cu nano-particle * molecular dynamics * acoustic emission Subject RIV: JG - Metallurgy Impact factor: 2.131, year: 2014 http://www.sciencedirect.com/science/article/pii/S0927025613006575

  19. Research on China’s Regional Cultural Industries’ Efficiency Based on Factor Analysis and BCC & Super Efficiency Model

    OpenAIRE

    Yuxian Fan; Xiaoling Yuan; Jie Qin

    2013-01-01

    Cultural industries are becoming important drivers for global economic growth. Competitiveness of cultural industries lies in its performance. This paper takes deep research on the cultural industries’ performance of 31 regions in China by the methods of factor analysis and super BCC efficiency model, using the whole statement data of 2010 from cultural industries. As the study shows, there are only 7 provinces which are efficient DMUS in DEA, and inefficacy in scale is one of the most import...

  20. Study of loop-loop and loop-edge dislocation interactions in bcc iron

    International Nuclear Information System (INIS)

    Recent theoretical calculations and atomistic computer simulations have shown that one-dimensional glissile clusters of self-interstitial atoms (SIAs) play an important role in the evolution of microstructure in metals and alloys under cascade damage conditions. Recently, it has been proposed that the evolution of heterogeneities such as dislocation decoration and rafts has serious impacts on the mechanical properties on neutron-irradiated metals. In the present work, atomic-scale computer modelling (ASCM) has been applied to study the mechanisms for the formation of such microstructure in bcc iron. It is shown that glissile clusters with parallel Burgers vectors interact strongly and can form extended immobile complexes, i.e., rafts. Similar attractive interaction exists between dislocation loops and an edge dislocation. These two mechanisms may be responsible for the formation of extended complexes of dislocation loops below the extra half-plane of edge dislocations. The interaction energies between loops and between an edge dislocation and loops has been calculated as a function of distance using ASCM and the results for long-range interactions are in good agreement with the results of isotropic elasticity calculations

  1. Vacancy properties in 5d bcc transition metals: Ab initio study at finite electron temperature

    International Nuclear Information System (INIS)

    The self-diffusion constants for the monovacancy mechanism in the 5d transition-metals with bcc structure (β-Hf, Ta and W) are investigated by first-principles pseudopotential calculations within the framework of the Local Density Functional Theory. The formation and migration energies, calculated for relaxed configurations using supercells containing 27 and 54 atomic sites, are in quite good agreement with experimental data in Ta and W, with a discrepancy lower than 10%. Preliminary results in β-Hf using smaller supercells suggest very large and relaxation energies. The effects of finite electron-temperature is shown to be quite important, and very different from one element to the other: the electron contribution to the activation entropy is negative in Ta and positive in W, reaching respectively -2 kB and 2 kB at the melting temperature. Using simple estimates for the attempt frequencies and the vibrational formation entropies, the calculated self-diffusion coefficient is in exceptional agreement with experiments in W, and clearly reproduces an accelerated diffusivity in Ta

  2. Elastic constants of bcc shape-memory binary alloys: Effect of the configurational ordering

    Science.gov (United States)

    Castán, T.; Planes, A.

    1988-10-01

    The relationship between the elastic shear modulus C'=1/2(C11-C12) and the atomic order state in a shape-memory binary alloy AxB1-x above its martensitic transition temperature is analyzed. We first present a simple method to evaluate the elastic constants in binary alloys, assuming the atoms interact via a two-body Morse potential. For CuZn and AgZn alloys, the potential parameters corresponding to the different A-A, B-B, and A-B pairs are determined from experimental data of the elastic constant C' for different alloy compositions. We next calculate C' at 0 K as a function of the ordering state. To do this, we use atomic configurations obtained with a Monte Carlo simulation of the Ising model for a bcc binary alloy, at each temperature Ti. We obtain a linear relationship between C' and the short-range-order parameter η. We also show that the deviations from the linear behavior observed when C' is represented against the square of the long-rang-order parameter come mainly from the critical behavior of the system near the order-disorder temperature Tc.

  3. Spin dynamics studies of single Fe and Ni impurity in bcc iron (abstract)

    Energy Technology Data Exchange (ETDEWEB)

    Sabiryanov, R.; Jaswal, S.S. [Center for Materials Research and Analysis, University of Nebraska, Lincoln, Nebraska 68588-0111 (United States); Antropov, V.P.; Harmon, B.N.; Liu, S. [Ames Laboratory and Physics Department of ISU, Ames, Iowa 50011 (United States)

    1997-04-01

    Spin dynamics based on a quasiclassical approximation is used to study a single Fe or Ni magnetic impurity in ferromagnetic bcc iron. The optimization of the magnetic structure of the impurity includes quantum effects such as spatial spin inhomogeneity and different orbital contributions. The Pauli equation for noncollinear magnetic configuration is solved for each impurity. When rotated from ferromagnetic ordering, Fe and Ni impurities show different behavior. The Fe moment remains almost unchanged through a rotation of 0.6{pi} radians and drops to zero when the rotation is increased to 0.72{pi} radians. This behavior is primarily due to the interplay of more localized e{sub g} states and itinerant t{sub 2g} states. On the other hand, the Ni moment drops continuously with rotation, going to zero at 0.5{pi} radians. The different degrees of localization of Ni and Fe moments are analyzed in terms of different spatial anisotropy of magnetization density. The inhomogeneous spin space configurations are presented and analyzed using corresponding space dependent exchange integrals. {copyright} {ital 1997 American Institute of Physics.}

  4. A new mechanism of loop formation and transformation in bcc iron without dislocation reaction

    Science.gov (United States)

    Chen, J.; Gao, N.; Jung, P.; Sauvage, T.

    2013-10-01

    Structure and kinetics of dislocation loops in α-Fe is an active field in material science, due to their implications on fundamental understanding as well as application of structural materials in irradiation environments. Recent computer simulations provoke new conceptions, which call for experimental verification. The present investigation reports transmission electron microscopy of small interstitial dislocation loops (2.5-10 nm diameters) in bcc iron, irradiated with 25 MeV α-particles at 573 K up to 0.13 dpa. The observed and ½ loops have habit planes of (1 0 0), and (1 1 0), (1 1 1) and (2 1 1), respectively. Furthermore it is observed that loops also contain ½{2 1 1} and {1 0 0} components which are considered as intermediate stages of transformation of ½ loops to . Based on these observations, a new mechanism of loop formation and transformation by self-interstitial atoms aggregation is proposed, with concurrent molecular dynamic simulations supporting the kinetic feasibility of the proposed process.

  5. Calculation of the surface energy of bcc-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    We have used the dangling bond analysis method (DBAM) based on the empirical electron theory (EET) to establish a database of surface energy for low index surfaces of the bcc-metals such as V, Cr, Fe, Nb, Mo, Ta, and W. And a brief introduction of the new surface energy models will be presented in this paper. Under the first-order approximation the calculated results are in agreement with experimental and other theoretical values. And the calculated surface energy shows a strong anisotropy. As we predicted, the surface energy of the close-packed (1 1 0) is the lowest one of all index surfaces. It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. The new calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) can be generated from EET.

  6. 3D dislocation dynamics: stress-strain behavior and hardening mechanisms in fcc and bcc metals

    International Nuclear Information System (INIS)

    A dislocation dynamics (DD) model for plastic deformation, connecting the macroscopic mechanical properties to basic physical laws governing dislocation mobility and related interaction mechanisms, has been developed. In this model there is a set of critical reactions that determine the overall results of the simulations, such as the stress-strain curve. These reactions are annihilation, formation of jogs, junctions, and dipoles and cross-slip. In this paper, we discuss these reactions and the manner in which they influence the simulated stress-strain behavior of fcc and bcc metals. In particular, we examine the formation (zipping) and strength of dipoles and junctions, and effect of jogs, using the dislocation dynamics model. We show that the strengths (unzipping) of these reactions for various configurations can be determined by direct evaluation of the elastic interactions. Next, we investigate the phenomenon of hardening in metals subjected to cascade damage. The investigated microstructure consists of small dislocation loops decorating the mobile dislocations. Preliminary results reveal that these loops act as hardening agents, trapping the dislocations and resulting in increased yield stress

  7. Dislocation dynamics modelling of brittle-ductile transitions in BCC metals

    Energy Technology Data Exchange (ETDEWEB)

    Tarleton, E.; Roberts, S.; Novokshanov, R. [Oxford Univ., Dept. of Materials (United Kingdom)

    2007-07-01

    Full text of publication follows: Bend tests on single crystals of BCC metals (Tungsten, Iron and Iron Chromium alloys) show the brittle ductile transition temperature of a pre-cracked specimen under 4 point bending decreases by around 10 K for each order of magnitude decrease in strain rate. At higher temperatures or lower strain rates large numbers of dislocations are produced which are able to shield the crack from the external loading. This increased plasticity in the region of the crack tip can delay or even prevent brittle fracture meaning the specimen is ductile. These experiments have been modelled using a 2D dislocation dynamics code which simulates the nucleation and motion of dislocations around a loaded crack, and their effect of the crack-tip stress intensity factor. At high simulated temperatures or low simulated loading rates, dislocations can shield the crack tip sufficiently to prevent fracture. The model gives excellent agreement between predicted and experimental value of BDT temperatures and the variation with loading rate. However this good agreement occurs only the slip direction is at 70 degrees to the crack plane, rather than the 45 degree angle imposed by the crystallography of the real test specimens. 3D modelling of a crack is currently being performed to see if cross slip can account for an effective slip plane angle close to 70 degrees. (authors)

  8. Antimicrobial compounds from endophytic Streptomyces sp. BCC72023 isolated from rice (Oryza sativa L.).

    Science.gov (United States)

    Supong, Khomsan; Thawai, Chitti; Choowong, Wilunda; Kittiwongwattana, Chokchai; Thanaboripat, Dusanee; Laosinwattana, Chamroon; Koohakan, Prommart; Parinthawong, Nonglak; Pittayakhajonwut, Pattama

    2016-05-01

    An endophytic actinomycete strain BCC72023 was isolated from rice (Oryza sativa L.) and identified as the genus Streptomyces, based on phenotypic, chemotaxonomic and 16S rRNA gene sequence analyses. The strain showed 99.80% similarity compared with Streptomyces samsunensis M1463(T). Chemical investigation led to the isolation of three macrolides, efomycins M (1), G (2) and oxohygrolidin (3), along with two polyethers, abierixin (4) and 29-O-methylabierixin (5). To our knowledge, this is the first report of efomycin M being isolated from a natural source. The compounds were identified using spectroscopic techniques and comparison with previously published data. All compounds exhibited antimalarial activity against the Plasmodium falciparum, K-1 strain, a multidrug-resistant strain, with IC50 values in a range of 1.40-5.23 μg/ml. In addition, these compounds were evaluated for biological activity against Mycobacterium tuberculosis, Bacillus cereus, Colletotrichum gloeosporioides and Colletotrichum capsici, as well as cytotoxicity against both cancerous (MCF-7, KB, NCI-H187) and non-cancerous (Vero) cells. PMID:26809052

  9. Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

    Science.gov (United States)

    H, D. Aristizabal; P, A. Parra; P, López; E, Restrepo-Parra

    2016-01-01

    This work has two main purposes: (i) introducing the basic concepts of molecular dynamics analysis to material scientists and engineers, and (ii) providing a better understanding of instrumented indentation measurements, presenting an example of nanoindentation and scratch test simulations. To reach these purposes, three-dimensional molecular dynamics (MD) simulations of nanoindentation and scratch test technique were carried out for generic thin films that present BCC crystalline structures. Structures were oriented in the plane (100) and placed on FCC diamond substrates. A pair wise potential was employed to simulate the interaction between atoms of each layer and a repulsive radial potential was used to represent a spherical tip indenting the sample. Mechanical properties of this generic material were obtained by varying the indentation depth and dissociation energy. The load-unload curves and coefficient of friction were found for each test; on the other hand, dissociation energy was varied showing a better mechanical response for films that present grater dissociation energy. Structural change evolution was observed presenting vacancies and slips as the depth was varied. Project supported by la DirecciónNacional de Investigación of the Universidad Nacional de Colombia, “the Theoretical Study of Physical Properties of Hard Materials for Technological Applications” (Grant No. 20101007903).

  10. Hydrogen storage in TiCr{sub 1.2}(FeV){sub x} BCC solid solutions

    Energy Technology Data Exchange (ETDEWEB)

    Santos, Sydney F. [Institut de Recherche sur l' hydrogene, Universite du Quebec a Trois-Rivieres 3351, Boul. des Forges, Trois-Rivieres, Quebec G9A 5H7 (Canada)], E-mail: sfsantos91@yahoo.com.br; Huot, Jacques [Institut de Recherche sur l' hydrogene, Universite du Quebec a Trois-Rivieres 3351, Boul. des Forges, Trois-Rivieres, Quebec G9A 5H7 (Canada)

    2009-03-20

    The Ti-V-based BCC solid solutions have been considered attractive candidates for hydrogen storage due to their relatively large hydrogen absorbing capacities near room temperature. In spite of this, improvements of some issues should be achieved to allow the technological applications of these alloys. Higher reversible hydrogen storage capacity, decreasing the hysteresis of PCI curves, and decrease in the cost of the raw materials are needed. In the case of vanadium-rich BCC solid solutions, which usually have large hydrogen storage capacities, the search for raw materials with lower cost is mandatory since pure vanadium is quite expensive. Recently, the substitutions of vanadium in these alloys have been tried and some interesting results were achieved by replacing vanadium by commercial ferrovanadium (FeV) alloy. In the present work, this approach was also adopted and TiCr{sub 1.2}(FeV){sub x} alloy series was investigated. The XRD patterns showed the co-existence of a BCC solid solution and a C14 Laves phase in these alloys. SEM analysis showed the alloys consisted of dendritic microstructure and C14 colonies. The amount of C14 phase increases when the amount of (FeV) decreases in these alloys. Concerning the hydrogen storage, the best results were obtained for the TiCr{sub 1.2}(FeV){sub 0.4} alloy, which achieved 2.79 mass% of hydrogen storage capacity and 1.36 mass% of reversible hydrogen storage capacity.

  11. Void and bubble lattice formation in molybdenum: A mechanism based on two-dimensional self-interstitial diffusion

    International Nuclear Information System (INIS)

    The recent experimental conclusion by Jacques and Robrock that self-interstitial atoms (SIA) in molybdenum migrate at low temperatures by two-dimensional diffusion on [011] planes has led to an exploration of the spatial effects that might arise if this property was extended to temperatures where voids are found under irradiation. Qualitative analysis supported by rate theory shows that the introduction of two-dimensional interstitial migration allows concentration variations of SIA from plane to plane which, in turn, can lead to the small natural spatial variations in void density and radius parameters being amplified with positive feedback. The practical result of such an effect would be the planar ordering of voids on [011] planes. Although the analysis examines effects on only one set of the six [011] planes, extension of planar ordering onto all six sets will, it is argued, lead to a bcc void lattice. The circumstantial evidence to support the model seems fairly strong. For example the tendency for planar ordering is most efficient for high void densities and low dislocation densities while the long range ordering effects on the close packed planes, prior to perfect lattice formation, is a natural consequence of the model. Furthermore a ratio of void lattice parameter to void radius of the correct experimental order can be obtained. The paper discusses these points in detail together with an extension of the model to cover bubble lattice formation in molybdenum. Other metals are also considered; while there is no difficulty for bcc metals, application of the model to fcc and hcp lattices is more speculative. (orig.)

  12. Optimality and uniqueness of the Leech lattice among lattices

    OpenAIRE

    Cohn, Henry; Kumar, Abhinav

    2004-01-01

    We prove that the Leech lattice is the unique densest lattice in R^24. The proof combines human reasoning with computer verification of the properties of certain explicit polynomials. We furthermore prove that no sphere packing in R^24 can exceed the Leech lattice's density by a factor of more than 1+1.65*10^(-30), and we give a new proof that E_8 is the unique densest lattice in R^8.

  13. Fibonacci Optical Lattices

    Science.gov (United States)

    Singh, Kevin; Geiger, Zachary; Senaratne, Ruwan; Rajagopal, Shankari; Fujiwara, Kurt; Weld, David; Weld Group Team

    2015-05-01

    Quasiperiodicity is intimately involved in quantum phenomena from localization to the quantum Hall effect. Recent experimental investigation of quasiperiodic quantum effects in photonic and electronic systems have revealed intriguing connections to topological phenomena. However, such experiments have been limited by the absence of techniques for creating tunable quasiperiodic structures. We propose a new type of quasiperiodic optical lattice, constructed by intersecting a Gaussian beam with a 2D square lattice at an angle with an irrational tangent. The resulting potential, a generalization of the Fibonacci lattice, is a physical realization of the mathematical ``cut-and-project'' construction which underlies all quasiperiodic structures. Calculation of the energies and wavefunctions of atoms loaded into the proposed quasiperiodic lattice demonstrate a fractal energy spectrum and the existence of edge states. We acknowledge support from the ONR (award N00014-14-1-0805), the ARO and the PECASE program (award W911NF-14-1-0154), the AFOSR (award FA9550-12-1-0305), and the Alfred P. Sloan foundation (grant BR2013-110).

  14. Lattice String Field Theory

    OpenAIRE

    Bursa, Francis; Kroyter, Michael

    2010-01-01

    String field theory is a candidate for a full non-perturbative definition of string theory. We aim to define string field theory on a space-time lattice to investigate its behaviour at the quantum level. Specifically, we look at string field theory in a one dimensional linear dilaton background. We report the first results of our simulations.

  15. Design and Development of bcc-Copper- and B2 Nickel-Aluminium-Precipitation-Strengthened Ferritic Steel

    Science.gov (United States)

    Kapoor, Monica

    A series of high-strength low-carbon bcc-Cu- & B2-NiAl-precipitation-strengthened ferritic steels with Mn, Cu, Ni and Al were studied. The yield strength of these alloys increases with the amount of alloying elements. A maximum strength of 1600 MPa, with 12.40 at. % elements, is achieved which is about 30 % higher than the strength of previously reports NUCu (Northwestern Copper) alloys. All the alloys studied attain a maximum hardness within 1--2 h of aging at 500°C--550°C. Aging at a lower temperature and solution treating at a higher temperature can increase the hardness of all the alloys. The lower aging temperature is limited to 500°C by the slow precipitation kinetics observed at 400°C. The higher solution treatment temperature is limited to 1050°C by the adverse impact on toughness in dilute alloys. The primary strengthening contribution is due to combined precipitation of bcc Cu and NiAl-type intermetallic precipitates. The composition, structure and morphology evolution of the precipitates from the 1600 MPa alloy was studied using atom probe tomography and transmission electron microscopy, as a function of aging time at 550°C. Near the peak hardness, the equiaxed bcc Cu-alloyed precipitates have substantial amounts of Fe and are coherent with the Fe matrix. On subsequent aging, the Cu-alloyed precipitates are progressively enriched with Cu and elongate to transform to the 9R phase. The number density of the Cu-alloyed and NiAl-type precipitate is similar near peak hardness indicating that NiAl-type precipitates nucleate on Cu-alloyed precipitates. Almost all Cu-alloyed precipitates are enveloped on one side by ordered NiAl-type precipitates after aging from 2 h to 100 h. Cu-alloyed precipitates coarsen slower than NiAl-type precipitates because of three possible reasons: interfacial energy differences between the two types of precipitates, slower diffusion kinetics of Cu through the ordered B2 NiAl envelope around the bcc Cu-alloyed precipitate

  16. Chiral anomaly on a lattice

    CERN Document Server

    Mickelsson, J

    1996-01-01

    A calculation of the chiral anomaly on a finite lattice without fermion doubling is presented . The lattice gauge field is defined in the spirit of noncommutative geometry. Standard formulas for the continuum anomaly are obtained as a limit.

  17. Dissolving, trapping and detrapping mechanisms of hydrogen in bcc and fcc transition metals

    Directory of Open Access Journals (Sweden)

    Yu-Wei You

    2013-01-01

    Full Text Available First-principles calculations are performed to investigate the dissolving, trapping and detrapping of H in six bcc (V, Nb, Ta, Cr, Mo, W and six fcc (Ni, Pd, Pt, Cu, Ag, Au metals. We find that the zero-point vibrations do not change the site-preference order of H at interstitial sites in these metals except Pt. One vacancy could trap a maximum of 4 H atoms in Au and Pt, 6 H atoms in V, Nb, Ta, Cr, Ni, Pd, Cu and Ag, and 12 H atoms in Mo and W. The zero-point vibrations never change the maximum number of H atoms trapped in a single vacancy in these metals. By calculating the formation energy of vacancy-H (Vac-Hn complex, the superabundant vacancy in V, Nb, Ta, Pd and Ni is demonstrated to be much more easily formed than in the other metals, which has been found in many metals including Pd, Ni and Nb experimentally. Besides, we find that it is most energetically favorable to form Vac-H1 complex in Pt, Cu, Ag and Au, Vac-H4 in Cr, Mo and W, and Vac-H6 in V, Nb, Ta, Pd and Ni. At last, we examine the detrapping behaviors of H atoms in a single vacancy and find that with the heating rate of 10 K/min a vacancy could accommodate 4, 5 and 6 H atoms in Cr, Mo and W at room temperature, respectively. The detrapping temperatures of all H atoms in a single vacancy in V, Nb, Ta, Ni, Pd, Cu and Ag are below room temperature.

  18. Development of a new formulation of interferons (HEBERPAG for BCC treatment

    Directory of Open Access Journals (Sweden)

    Bello-Rivero I

    2013-12-01

    Full Text Available Purpose: This work is aimed to show briefly, the clinical development of a new pharmaceutical formulation of interferons for the treatment of basal cell carcinoma. Methods: A rationale design of the combination of IFN-α2b and -γ based in their anti-proliferative synergism on several tumors cell lines identified adequate proportions to be combined to obtain the best clinical results. The potential mechanism of antitumoral effect was studied by qPCR mRNA quantification. HEBERPAG (anti-proliferative synergistic combination of co-formulated recombinant interferons-α2b and –γ was used in clinical trials in adult patients with non-melanoma skin cancer. Trials were conducted after approval by the ethics review boards of the institutions participating in trials; and the patients gave their written informed consent to be enrolled in the studies and receive HEBERPAG. Results: HEBERPAG inhibits the proliferation of several tumor cell lines in vitro and in vivo. The combination has improved pharmacodinamic properties. Several clinical trials have demonstrated the efficacy of HEBERPAG in BCC, with excellent cosmetic effect and well tolerable, mild side effects. HEBERPAG was approved by State Control Center for Drug, Medical Equipment and Devises in Cuba, for the treatment of basal cell carcinoma of any subtype, size and localization, and adjuvant to other treatments, surgical or not. After 3-year follow-up, a recurrence rate of 0.03% was detected in treated patients. Conclusions: HEBERPAG is a novel formulation of IFNs, more potent than separated IFNs for the treatment of basal cell carcinoma, with more rapid and prolonged clinical effect and excellent cosmetic effect and safety profile.

  19. Elastic properties of Ti-24Nb-4Zr-8Sn single crystals with bcc crystal structure

    International Nuclear Information System (INIS)

    Research highlights: → The single crystals of Ti2448 alloy with the bcc crystal structure were prepared. → The elastic moduli and constants were measured by several resonant methods. → The crystal shows significant elastic asymmetry in tension and compression. → The crystal exhibits weak nonlinear elasticity with large elastic strain ∼2.5%. → The crystal has weak atomic interactions against crystal distortion to low symmetry. - Abstract: Single crystals of Ti2448 alloy (Ti-24Nb-4Zr-8Sn in wt.%) were grown successfully using an optical floating-zone furnace. Several kinds of resonant methods gave consistent Young's moduli of 27.1, 56.3 and 88.1 GPa and shear moduli of 34.8, 11.0 and 14.6 GPa for the , and oriented single crystals, and C11, C12 and C44 of 57.2, 36.1 and 35.9 GPa respectively. Uniaxial testing revealed asymmetrical elastic behaviors of the crystals: tension caused elastic softening with a large reversible strain of ∼4% and a stress plateau of ∼250 MPa, whereas compression resulted in gradual elastic stiffening with much smaller reversible strain. The crystals exhibited weak nonlinear elasticity with a large elastic strain of ∼2.5% and a high strength, approaching ∼20% and ∼30% of its ideal shear and ideal tensile strength respectively. The crystals showed linear elasticity with a small elastic strain of ∼1%. These elastic deformation characteristics have been interpreted in terms of weakened atomic interactions against crystal distortion to low crystal symmetry under external applied stresses. These results are consistent with the properties of polycrystalline Ti2448, including high strength, low elastic modulus, large recoverable strain and weak strengthening effect due to grain refinement.

  20. Elastic properties of Ti-24Nb-4Zr-8Sn single crystals with bcc crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Y.W.; Li, S.J.; Obbard, E.G.; Wang, H.; Wang, S.C. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016 (China); Hao, Y.L., E-mail: ylhao@imr.ac.cn [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016 (China); Yang, R. [Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang 110016 (China)

    2011-05-15

    Research highlights: > The single crystals of Ti2448 alloy with the bcc crystal structure were prepared. > The elastic moduli and constants were measured by several resonant methods. > The < 1 1 0> crystal shows significant elastic asymmetry in tension and compression. > The <1 0 0> crystal exhibits weak nonlinear elasticity with large elastic strain {approx}2.5%. > The crystal has weak atomic interactions against crystal distortion to low symmetry. - Abstract: Single crystals of Ti2448 alloy (Ti-24Nb-4Zr-8Sn in wt.%) were grown successfully using an optical floating-zone furnace. Several kinds of resonant methods gave consistent Young's moduli of 27.1, 56.3 and 88.1 GPa and shear moduli of 34.8, 11.0 and 14.6 GPa for the <1 0 0>, <1 1 0> and <1 1 1> oriented single crystals, and C{sub 11}, C{sub 12} and C{sub 44} of 57.2, 36.1 and 35.9 GPa respectively. Uniaxial testing revealed asymmetrical elastic behaviors of the <1 1 0> crystals: tension caused elastic softening with a large reversible strain of {approx}4% and a stress plateau of {approx}250 MPa, whereas compression resulted in gradual elastic stiffening with much smaller reversible strain. The <1 0 0> crystals exhibited weak nonlinear elasticity with a large elastic strain of {approx}2.5% and a high strength, approaching {approx}20% and {approx}30% of its ideal shear and ideal tensile strength respectively. The <1 1 1> crystals showed linear elasticity with a small elastic strain of {approx}1%. These elastic deformation characteristics have been interpreted in terms of weakened atomic interactions against crystal distortion to low crystal symmetry under external applied stresses. These results are consistent with the properties of polycrystalline Ti2448, including high strength, low elastic modulus, large recoverable strain and weak strengthening effect due to grain refinement.

  1. A Simulation of the Upper-Tropospheric Temperature Pattern in BCC_CSM1.1

    Institute of Scientific and Technical Information of China (English)

    ZHOU Bo-Yao; ZHANG Li

    2012-01-01

    A simulation of the upper-tropospheric temperature (UTT) by the Beijing Climate Center Climate System Model version 1.1 (BCC_CSM1.1) model is evaluated through a comparison with NCEP/NCAR reanalysis data. It is shown that this model has the ability to simulate the climate pattern of the UTT in all four seasons. The spatial correlation on the climatological distribution between the simulation and the observation is 0.92, 0.93, 0.90, and 0.93 for spring, summer, autumn, and winter, respectively. The first leading mode of the UTT in the simulation agrees with that in the observation, except that the simulated second leading mode corresponds to the observed first leading mode in spring. The standard deviation distribution of the simulation is also roughly consistent with the observation, with a pattern coefficient of 0.82, 0.78, 0.82, and 0.82 in spring, summer, autumn, and winter, respectively. The potential UTT change in the second half of the 21st century under the Representative Concentration Pathway 8.5 (RCP8.5) scenario is examined. The prominent change is that the summer UTT will increase over Eurasia and decrease over the North Pacific compared with the present, indicating that the zonal thermal contrast between Asia and the North Pacific will be strengthened within the context of future global warming. The intensity of the interannual variability of the UTT over the Asian-Pacific region is also generally increased. The zonal thermal contrast between Asia and the North Pacific will tend to be enhanced in winter, concurrent with the intensified interannual variability.

  2. Energetic stability of solute–carbon–vacancy complexes in bcc iron

    Energy Technology Data Exchange (ETDEWEB)

    Bakaev, Alexander, E-mail: alexander.bakaev@ugent.be [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium); Terentyev, Dmitry [SCK-CEN, Nuclear Materials Science Institute, Boeretang 200, Mol B2400 (Belgium); Zhurkin, Evgeny E. [Department of Experimental Nuclear Physics K-89, Institute of Physics, Nanotechnology and Telecommunications, St. Petersburg State Polytechnical University, 29 Polytekhnicheskaya str., 195251 St. Petersburg (Russian Federation); Van Neck, Dimitri [Center for Molecular Modeling, Department of Physics and Astronomy, Ghent University, Technologiepark 903, 9052 Zwijnaarde (Belgium)

    2015-06-01

    The strong binding between a vacancy and carbon in bcc iron plays an important role in the evolution of radiation-induced microstructure. Our previous ab initio study points to the fact that the vacancy–carbon (V–C) pair can serve as a nucleus for the solute-rich clusters. Here, we continue the ab initio study by considering the interaction of mixed solute clusters (Mn, Ni and Si) with the V–C pair, and the interaction of typical alloying elements of Fe-based steels (i.e., Mn, Ni, Cu, Si, Cr and P) with di-carbon–vacancy pair (V–C{sub 2}). We have identified the sequence of growth of Ni, Si and Mn solute-rich clusters nucleating on the V–C pair. The mixed-solute–V–C configurations are found to be less stable clusters than pure-solute–V–C clusters with the energy difference up to 0.22 eV per four atoms. The V–C{sub 2} pair is found to be as strong nucleation site for the solute-rich clusters as the V–C pair. Only Si solute atom stands out from the trend showing a weaker affinity to the V–C{sub 2} complex by 0.09 eV compared to the attraction to the V–C pair. The overall results point to the importance of taking into account the existence of both V–C and V–C{sub 2} complexes in studying the formation of solute-rich clusters in Fe-based steels for nuclear applications.

  3. Plasticity and Failure in Nanocrystalline BCC Metals via Molecular Dynamics Simulation

    Energy Technology Data Exchange (ETDEWEB)

    Rudd, R E

    2010-09-29

    Advances in the ability to generate extremely high pressures in dynamic experiments such as at the National Ignition Facility has motivated the need for special materials optimized for those conditions as well as ways to probe the response of these materials as they are deformed. We need to develop a much deeper understanding of the behavior of materials subjected to high pressure, especially the effect of rate at the extremely high rates encountered in those experiments. Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum at pressures less than 100 GPa to investigate the processes associated with plastic deformation for strains up to 100%. We focus on 3D polycrystalline systems with typical grain sizes of 10-20 nm. We also study a rapidly quenched liquid (amorphous solid) tantalum. We apply a constant volume (isochoric), constant temperature (isothermal) shear deformation over a range of strain rates, and compute the resulting stress-strain curves to large strains for both uniaxial and biaxial compression. We study the rate dependence and identify plastic deformation mechanisms. The identification of the mechanisms is facilitated through a novel technique that computes the local grain orientation, returning it as a quaternion for each atom. This analysis technique is robust and fast, and has been used to compute the orientations on the fly during our parallel MD simulations on supercomputers. We find both dislocation and twinning processes are important, and they interact in the weak strain hardening in these extremely fine-grained microstructures. We also present some results on void growth in nanocrystalline BCC metals under tension.

  4. bcc transition metals under pressure: results from ultrasonic interferometry and diamond-cell experiments

    International Nuclear Information System (INIS)

    Hydrostatic pressure derivatives of the single-crystal elastic moduli, dC/sub ij//dP, have been measured ultrasonically for b.c.c. Nb--Mo and Ta--W solid solutions. The composition dependence of various electronic properties of these alloys is known to be reasonably well approximated by a rigid-electron-band filling model where e/a, the electron per atom ratio, is the primary parameter. The results indicate that the elastic moduli and their pressure derivatives may also be calculated in such a model. In particular, the dC/sub ij//dP show relatively sharp increases at e/a compositions of 5.4 for Nb--Mo and 5.7 for Ta--W. Both compositions correspond to changes in Fermi surface topology, as deduced from existing band calculations and the rigid band assumption. The results are discussed in the light of related electronic properties and possible geophysical applications. A comparison is also made between ultrasonic results and X-ray diffraction data for Nb. Using diamond-anvil pressure cell, compression of Nb was determined by X-ray diffraction up to 55 kbar in a liquid medium under purely hydrostatic conditions, and up to 175 kbar in a solid medium under nonhydrostatic conditions. The data obtained under hydrostatic conditions agree well with the ultrasonic equation of state and shock wave data, whereas the nonhydrostatic results tend to imply either a higher bulk modulus K/sub s/ or a higher (par. deltaK/sub s//par. deltaP)/sub T/

  5. Lattice QCD for Cosmology

    CERN Document Server

    Borsanyi, Sz; Kampert, K H; Katz, S D; Kawanai, T; Kovacs, T G; Mages, S W; Pasztor, A; Pittler, F; Redondo, J; Ringwald, A; Szabo, K K

    2016-01-01

    We present a full result for the equation of state (EoS) in 2+1+1 (up/down, strange and charm quarks are present) flavour lattice QCD. We extend this analysis and give the equation of state in 2+1+1+1 flavour QCD. In order to describe the evolution of the universe from temperatures several hundreds of GeV to several tens of MeV we also include the known effects of the electroweak theory and give the effective degree of freedoms. As another application of lattice QCD we calculate the topological susceptibility (chi) up to the few GeV temperature region. These two results, EoS and chi, can be used to predict the dark matter axion's mass in the post-inflation scenario and/or give the relationship between the axion's mass and the universal axionic angle, which acts as a initial condition of our universe.

  6. SSC test lattices

    International Nuclear Information System (INIS)

    A set of eight test lattices for the SSC have been devised for such purposes as the investigation of the dependences of chromatic properties and dynamic aperture on the type, field, physical aperture and errors of the magnets, on the sextupole correction scheme, on the tunes and on the cell phase advances. They are distinguished from realistic lattices in that certain features of the latter are missing - most notably the crossing magnets that bring the two counter-rotating proton beams into collision at the interaction points, and the utility insertions, which are the sites for the injection, beam abort, and radiofrequency systems. Furthermore the placement of magnets in the cells is simplified. 7 refs., 9 figs., 2 tabs

  7. Lattices of dielectric resonators

    CERN Document Server

    Trubin, Alexander

    2016-01-01

    This book provides the analytical theory of complex systems composed of a large number of high-Q dielectric resonators. Spherical and cylindrical dielectric resonators with inferior and also whispering gallery oscillations allocated in various lattices are considered. A new approach to S-matrix parameter calculations based on perturbation theory of Maxwell equations, developed for a number of high-Q dielectric bodies, is introduced. All physical relationships are obtained in analytical form and are suitable for further computations. Essential attention is given to a new unified formalism of the description of scattering processes. The general scattering task for coupled eigen oscillations of the whole system of dielectric resonators is described. The equations for the  expansion coefficients are explained in an applicable way. The temporal Green functions for the dielectric resonator are presented. The scattering process of short pulses in dielectric filter structures, dielectric antennas  and lattices of d...

  8. Statistics of lattice animals

    Science.gov (United States)

    Hsu, Hsiao-Ping; Nadler, Walder; Grassberger, Peter

    2005-07-01

    The scaling behavior of randomly branched polymers in a good solvent is studied in two to nine dimensions, modeled by lattice animals on simple hypercubic lattices. For the simulations, we use a biased sequential sampling algorithm with re-sampling, similar to the pruned-enriched Rosenbluth method (PERM) used extensively for linear polymers. We obtain high statistics of animals with up to several thousand sites in all dimension 2⩽d⩽9. The partition sum (number of different animals) and gyration radii are estimated. In all dimensions we verify the Parisi-Sourlas prediction, and we verify all exactly known critical exponents in dimensions 2, 3, 4, and ⩾8. In addition, we present the hitherto most precise estimates for growth constants in d⩾3. For clusters with one site attached to an attractive surface, we verify the superuniversality of the cross-over exponent at the adsorption transition predicted by Janssen and Lyssy.

  9. Varieties of lattices

    CERN Document Server

    Jipsen, Peter

    1992-01-01

    The study of lattice varieties is a field that has experienced rapid growth in the last 30 years, but many of the interesting and deep results discovered in that period have so far only appeared in research papers. The aim of this monograph is to present the main results about modular and nonmodular varieties, equational bases and the amalgamation property in a uniform way. The first chapter covers preliminaries that make the material accessible to anyone who has had an introductory course in universal algebra. Each subsequent chapter begins with a short historical introduction which sites the original references and then presents the results with complete proofs (in nearly all cases). Numerous diagrams illustrate the beauty of lattice theory and aid in the visualization of many proofs. An extensive index and bibliography also make the monograph a useful reference work.

  10. Lattice field theory

    International Nuclear Information System (INIS)

    This review concentrates on progress in lattice QCD during the last two years and, particularly, its impact on phenomenology. The two main technical developments have been successful implementations of lattice actions with exact chiral symmetry, and results from simulations with two light dynamical flavours which provide quantitative estimates of quenching effects for some quantities. Results are presented for the hadron spectrum, quark masses, heavy-quark decays and structure functions. Theoretical progress is encouraging renewed attempts to compute non-leptonic kaon decays. Although computing power continues to be a limitation, projects are underway to build multi-teraflops machines over the next three years, which will be around ten times more cost-effective than those of today. (author)

  11. Introduction to lattice QCD

    International Nuclear Information System (INIS)

    The goal of the lectures on lattice QCD (LQCD) is to provide an overview of both the technical issues and the progress made so far in obtaining phenomenologically useful numbers. The lectures consist of three parts. The author's charter is to provide an introduction to LQCD and outline the scope of LQCD calculations. In the second set of lectures, Guido Martinelli will discuss the progress they have made so far in obtaining results, and their impact on Standard Model phenomenology. Finally, Martin Luescher will discuss the topical subjects of chiral symmetry, improved formulation of lattice QCD, and the impact these improvements will have on the quality of results expected from the next generation of simulations

  12. Introduction to lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Gupta, R.

    1998-12-31

    The goal of the lectures on lattice QCD (LQCD) is to provide an overview of both the technical issues and the progress made so far in obtaining phenomenologically useful numbers. The lectures consist of three parts. The author`s charter is to provide an introduction to LQCD and outline the scope of LQCD calculations. In the second set of lectures, Guido Martinelli will discuss the progress they have made so far in obtaining results, and their impact on Standard Model phenomenology. Finally, Martin Luescher will discuss the topical subjects of chiral symmetry, improved formulation of lattice QCD, and the impact these improvements will have on the quality of results expected from the next generation of simulations.

  13. Light water lattices

    International Nuclear Information System (INIS)

    The panel was attended by prominent physicists from most of the well-known laboratories in the field of light-water lattices, who exchanged the latest information on the status of work in their countries and discussed both the theoretical and the experimental aspects of the subjects. The supporting papers covered most problems, including criticality, resonance absorption, thermal utilization, spectrum calculations and the physics of plutonium bearing systems. Refs, figs and tabs

  14. Computing: Lattice work

    International Nuclear Information System (INIS)

    One of the major recent developments in particle theory has been the use of very high performance computers to obtain approximate numerical solutions of quantum field theories by formulating them on a finite space-time lattice. The great virtue of this new technique is that it avoids the straitjacket of perturbation theory and can thus attack new, but very fundamental problems, such as the calculation of hadron masses in quark-gluon field theory (quantum chromodynamics - QCD)

  15. Digital lattice gauge theories

    OpenAIRE

    Zohar, Erez(Max-Planck-Institut für Quantenoptik, Hans-Kopfermann-Str. 1, D-85748, Garching, Germany); Farace, Alessandro; Reznik, Benni; Cirac, J Ignacio

    2016-01-01

    We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with $2+1$ dimensions and higher, are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through pertubative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards exp...

  16. Lattice Vibrations in Chlorobenzenes:

    DEFF Research Database (Denmark)

    Reynolds, P. A.; Kjems, Jørgen; White, J. W.

    1974-01-01

    Lattice vibrational dispersion curves for the ``intermolecular'' modes in the triclinic, one molecule per unit cell β phase of p‐C6D4Cl2 and p‐C6H4Cl2 have been obtained by inelastic neutron scattering. The deuterated sample was investigated at 295 and at 90°K and a linear extrapolation to 0°K was...

  17. Homomorphisms on Lattices of Measures

    Directory of Open Access Journals (Sweden)

    Norris Sookoo

    2009-01-01

    Full Text Available Problem statement: Homomorphisms on lattices of measures defined on the quotient spaces of the integers were considered. These measures were defined in terms of Sharma-Kaushik partitions. The homomorphisms were studied in terms of their relationship with the underlying Sharma-Kaushik partitions. Approach: We defined certain mappings between lattices of Sharma-Kaushik partitions and showed that they are homomorphisms. These homomorphisms were mirrored in homorphisms between related lattices of measures. Results: We obtained the structure of certain homomorphisms of measures. Conclusion: Further information about homomorphisms between lattices of measures of the type considered here can be obtained by investigating the underlying lattices of Sharma-Kaushik partitions.

  18. Robots and lattice automata

    CERN Document Server

    Adamatzky, Andrew

    2015-01-01

    The book gives a comprehensive overview of the state-of-the-art research and engineering in theory and application of Lattice Automata in design and control of autonomous Robots. Automata and robots share the same notional meaning. Automata (originated from the latinization of the Greek word “αυτόματον”) as self-operating autonomous machines invented from ancient years can be easily considered the first steps of robotic-like efforts. Automata are mathematical models of Robots and also they are integral parts of robotic control systems. A Lattice Automaton is a regular array or a collective of finite state machines, or automata. The Automata update their states by the same rules depending on states of their immediate neighbours. In the context of this book, Lattice Automata are used in developing modular reconfigurable robotic systems, path planning and map exploration for robots, as robot controllers, synchronisation of robot collectives, robot vision, parallel robotic actuators. All chapters are...

  19. Lattice gauge tensor networks

    International Nuclear Information System (INIS)

    We present a unified framework to describe lattice gauge theories by means of tensor networks: this framework is efficient as it exploits the high local symmetry content native to these systems by describing only the gauge invariant subspace. Compared to a standard tensor network description, the gauge invariant model allows one to increase real and imaginary time evolution up to a factor that is square of the dimension of the link variable. The gauge invariant tensor network description is based on the quantum link formulation, a compact and intuitive formulation for gauge theories on the lattice, which is alternative to and can be combined with the global symmetric tensor network description. We present some paradigmatic examples that show how this architecture might be used to describe the physics of condensed matter and high-energy physics systems. Finally, we present a cellular automata analysis which estimates the gauge invariant Hilbert space dimension as a function of the number of lattice sites that might guide the search for effective simplified models of complex theories. (paper)

  20. Dielectric lattice gauge theory

    International Nuclear Information System (INIS)

    Dielectric lattice gauge theory models are introduced. They involve variables PHI(b)epsilong that are attached to the links b = (x+esub(μ),x) of the lattice and take their values in the linear space g which consists of real linear combinations of matrices in the gauge group G. The polar decomposition PHI(b)=U(b)osub(μ)(x) specifies an ordinary lattice gauge field U(b) and a kind of dielectric field epsilonsub(ij)proportionalosub(i)osub(j)sup(*)deltasub(ij). A gauge invariant positive semidefinite kinetic term for the PHI-field is found, and it is shown how to incorporate Wilson fermions in a way which preserves Osterwalder Schrader positivity. Theories with G = SU(2) and without matter fields are studied in some detail. It is proved that confinement holds, in the sense that Wilson loop expectation values show an area law decay, if the Euclidean action has certain qualitative features which imply that PHI = 0 (i.e. dielectric field identical 0) is the unique maximum of the action. (orig.)

  1. Toward lattice fractional vector calculus

    Science.gov (United States)

    Tarasov, Vasily E.

    2014-09-01

    An analog of fractional vector calculus for physical lattice models is suggested. We use an approach based on the models of three-dimensional lattices with long-range inter-particle interactions. The lattice analogs of fractional partial derivatives are represented by kernels of lattice long-range interactions, where the Fourier series transformations of these kernels have a power-law form with respect to wave vector components. In the continuum limit, these lattice partial derivatives give derivatives of non-integer order with respect to coordinates. In the three-dimensional description of the non-local continuum, the fractional differential operators have the form of fractional partial derivatives of the Riesz type. As examples of the applications of the suggested lattice fractional vector calculus, we give lattice models with long-range interactions for the fractional Maxwell equations of non-local continuous media and for the fractional generalization of the Mindlin and Aifantis continuum models of gradient elasticity.

  2. A Mechanical Lattice Aid for Crystallography Teaching.

    Science.gov (United States)

    Amezcua-Lopez, J.; Cordero-Borboa, A. E.

    1988-01-01

    Introduces a 3-dimensional mechanical lattice with adjustable telescoping mechanisms. Discusses the crystalline state, the 14 Bravais lattices, operational principles of the mechanical lattice, construction methods, and demonstrations in classroom. Provides lattice diagrams, schemes of the lattice, and various pictures of the lattice. (YP)

  3. Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys

    International Nuclear Information System (INIS)

    Density-functional theory, previously used to describe phase equilibria in the γ-U–Mo alloys [A. Landa, P. Söderlind, P.E.A. Turchi, J. Nucl. Mater. 414 (2011) 132], is extended to study ground-state properties of the bcc-based (γ) X–Mo (X = Np, Pu, and Am) solid solutions. We discuss how the heat of formation correlates with the charge transfer between the alloy components, and how magnetism influences the deviation from Vegard’s law for the equilibrium atomic volume

  4. Choosing weights in optimal solutions for DEA-BCC models by means of a N-dimensional smooth frontier

    Directory of Open Access Journals (Sweden)

    Flávia Badini Nacif

    2009-12-01

    Full Text Available The DEA (Data Envelopment Analysis smoothed frontier was introduced to solve the problem of multiple optimal solutions in the extreme efficient DMUs (Decision Making Units, which hinders the knowledge of the substitution rates (tradeoffs. It consists of changing the original frontier (piecewise linear for a smoothed one, being as close as possible to the original one, and having continuous partial derivates at every point. First, a solution was developed only for the BCC (Banker, Charnes and Cooper model with either a single input or a single output. Then, it was generalized for the N-dimensional BCC model with simultaneous multiplicity of inputs and outputs, but limited by the fact that the polynomial of the output needs to be a linear one. The present article presents a general model, which not only expunges the limitations of the previous models but also includes them.A suavização da fronteira DEA (Data Envelopment Analysis - Análise Envoltória de Dados surgiu como uma solução do problema das múltiplas soluções ótimas nas DMUs (Decision Making Units - Unidades Tomadoras de Decisão extremo-eficientes, o que impossibilita o conhecimento das razões de substituição (tradeoffs. Ela consiste na substituição da fronteira original (linear por partes por outra suavizada, de modo que esta fronteira suavizada seja próxima da original, e que tenha derivadas contínuas em todos os pontos. Inicialmente foi desenvolvida solução apenas para o caso do modelo BCC (Banker, Charnes e Cooper com apenas um input, ou apenas um output. Em seguida obteve-se uma generalização da solução para o caso BCC N-dimensional com multiplicidade simultânea dos inputs e dos outputs, porém com a limitação da linearidade do polinômio dos outputs. O presente artigo vem apresentar um modelo geral, que elimina as limitações dos modelos anteriores, e também os engloba.

  5. A new parameterization for ice cloud optical properties used in BCC-RAD and its radiative impact

    International Nuclear Information System (INIS)

    A new parameterization of the solar and infrared optical properties of ice clouds that considers the multiple habits of ice particles was developed on the basis of a prescribed dataset. First, the fitting formulae of the bulk extinction coefficient, single-scatter albedo, asymmetry factor, and δ-function forward-peak factor at the given 65 wavelengths as a function of effective radius were created for common scenarios, which consider a greater number of wavelengths and are more accurate than those used previously. Then, the band-averaged volume extinction and absorption coefficients, asymmetry factor and forward-peak factor of ice cloud were derived for the BCC-RAD (Beijing Climate Center radiative transfer model) using a parameter reference table. Finally, the newly developed and the original schemes in the BCC-RAD and the commonly used Fu Scheme of ice cloud were all applied to the BCC-RAD. Their influences on radiation calculations were compared using the mid-latitude summer atmospheric profile with ice clouds under no-aerosol conditions, and produced a maximum difference of approximately 30.0 W/m2 for the radiative flux, and 4.0 K/d for the heating rate. Additionally, a sensitivity test was performed to investigate the impact of the ice crystal density on radiation calculations using the three schemes. The results showed that the maximum difference was 68.1 W/m2 for the shortwave downward radiative flux (for the case of perpendicular solar insolation), and 4.2 K/d for the longwave heating rate, indicating that the ice crystal density exerts a significant effect on radiation calculations for a cloudy atmosphere. - Highlights: • A new parameterization of the radiative properties of ice cloud was obtained. • More accurate fitting formulae of them were created for common scenarios. • The band-averaged of them were derived for our radiation model of BCC-RAD. • We found that there exist large differences of results among different ice schemes. • We found

  6. In-situ TEM observation of dynamic interaction between dislocation and cavity in BCC metals in tensile deformation

    Science.gov (United States)

    Tougou, Kouichi; Shikata, Akihito; Kawase, Uchu; Onitsuka, Takashi; Fukumoto, Ken-ichi

    2015-10-01

    To investigate the effect of irradiation hardening of structural materials due to cavity formation in BCC metals for nuclear applications, an in-situ transmission electron microscopy (TEM) observation in tensile test was performed for the helium ion-irradiated specimens of pure molybdenum and pure iron. The obstacle barrier strength, α was calculated from the bow-out dislocation based on line tension model, and the obstacle barrier strengths of cavity in pure molybdenum and pure iron were about 0.5-0.7. The fractions of cross-slip generation of dislocation of screw type due to interaction with the cavities were about 16-18 % for pure molybdenum.

  7. Vibrational properties of vacancy in bcc transition metals using embedded atom method potentials

    Indian Academy of Sciences (India)

    Vandana Gairola; P D Semalty; P N Ram

    2013-06-01

    The embedded atom method (EAM) potentials, with the universal form of the embedding function along with the Morse form of pair potential, have been employed to determine the potential parameters for three bcc transition metals: Fe, Mo, and W, by fitting to Cauchy pressure $(C_{12} − C_{44})/2$, shear constants $G_{v} = (C_{11} − C_{12} + 3C_{44})/5$ and 44, cohesive energy and the vacancy formation energy. The obtained potential parameters are used to calculate the phonon dispersion spectra of these metals. Large discrepancies are found between the calculated results of phonon dispersion using the EAM and the experimental phonon dispersion results. Therefore, to overcome this inadequacy of the EAM model, we employ the modified embedded atom method (MEAM) in which a modified term along with the pair potential and embedding function is added in the total energy. The phonon dispersions calculated using potential parameters obtained from the MEAM show good agreement with experimental results compared to those obtained from the EAM. Using the calculated phonons, we evaluate the local density of states of the neighbours of vacancy using the Green’s function method. The local frequency spectrum of first neighbours of vacancy in Mo shows an increase at higher frequencies and a shift towards the lower frequencies whereas in Fe and W, the frequency spectrum shows a small decrease towards higher frequency and small shift towards lower frequency. For the second neighbours of vacancy in all the three metals, the local frequency spectrum is not much different from that of the host atom. The local density of states of the neighbours of the vacancy has been used to calculate the mean square displacements and the formation entropy of vacancy. The calculated mean square displacements of the first neighbours of vacancy are found to be higher than that of the host atom, whereas it is lower for the second neighbours. The calculated results of the formation entropy of the vacancy

  8. Collapsing lattice animals and lattice trees in two dimensions

    OpenAIRE

    Hsu, Hsiao-Ping; Grassberger, Peter

    2005-01-01

    We present high statistics simulations of weighted lattice bond animals and lattice trees on the square lattice, with fugacities for each non-bonded contact and for each bond between two neighbouring monomers. The simulations are performed using a newly developed sequential sampling method with resampling, very similar to the pruned-enriched Rosenbluth method (PERM) used for linear chain polymers. We determine with high precision the line of second order transitions from an extended to a coll...

  9. Sortable elements and Cambrian lattices

    OpenAIRE

    Reading, Nathan

    2005-01-01

    We show that the Coxeter-sortable elements in a finite Coxeter group W are the minimal congruence-class representatives of a lattice congruence of the weak order on W. We identify this congruence as the Cambrian congruence on W, so that the Cambrian lattice is the weak order on Coxeter-sortable elements. These results exhibit W-Catalan combinatorics arising in the context of the lattice theory of the weak order on W.

  10. Lattice polymer automata

    Energy Technology Data Exchange (ETDEWEB)

    Rasmussen, S. [Los Alamos National Lab., NM (United States)]|[Santa Fe Institute, NM (United States); Smith, J.R. [Santa Fe Institute, NM (United States)]|[Massachusetts Media Lab., Cambridge, MA (United States). Physics and Media Group

    1995-05-01

    We present a new style of molecular dynamics and self-assembly simulation, the Lattice Polymer Automaton (LPA). In the LPA all interactions, including electromagnetic forces, are decomposed and communicated via propagating particles, {open_quotes}photons.{close_quotes} The monomer-monomer bondforces, the molecular excluded volume forces, the longer range intermolecular forces, and the polymer-solvent interactions may all be modeled with propagating particles. The LPA approach differs significantly from both of the standard approaches, Monte Carlo lattice methods and Molecular Dynamics simulations. On the one hand, the LPA provides more realism than Monte Carlo methods, because it produces a time series of configurations of a single molecule, rather than a set of causally unrelated samples from a distribution of configurations. The LPA can therefore be used directly to study dynamical properties; one can in fact watch polymers move in real time. On the other hand, the LPA is fully discrete, and therefore much simpler than traditional Molecular Dynamics models, which are continuous and operate on much shorter time scales. Due to this simplicity it is possible to simulate longer real time periods, which should enable the study of molecular self-organization on workstations supercomputers are not needed.

  11. Lattice stellar dynamics

    CERN Document Server

    Syer, D; Syer, D; Tremaine, S

    1995-01-01

    We describe a technique for solving the combined collisionless Boltzmann and Poisson equations in a discretised, or lattice, phase space. The time and the positions and velocities of `particles' take on integer values, and the forces are rounded to the nearest integer. The equations of motion are symplectic. In the limit of high resolution, the lattice equations become the usual integro-differential equations of stellar dynamics. The technique complements other tools for solving those equations approximately, such as N-body simulation, or techniques based on phase-space grids. Equilibria are found in a variety of shapes and sizes. They are true equilibria in the sense that they do not evolve with time, even slowly, unlike existing N-body approximations to stellar systems, which are subject to two-body relaxation. They can also be `tailor-made' in the sense that the mass distribution is constrained to be close to some pre-specified function. Their principal limitation is the amount of memory required to store ...

  12. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    Directory of Open Access Journals (Sweden)

    Masahiko Nishijima

    2014-05-01

    Full Text Available A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS and transmission electron microscopy (TEM. The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe3(B,P compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, Tx1 = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔGfcc − bcc, which causes phase transition of the Cu clusters from fcc to bcc structure.

  13. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    International Nuclear Information System (INIS)

    A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ∼12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe3(B,P) compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, Tx1 = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔGfcc−bcc, which causes phase transition of the Cu clusters from fcc to bcc structure

  14. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    Science.gov (United States)

    Nishijima, Masahiko; Matsuura, Makoto; Takenaka, Kana; Takeuchi, Akira; Ofuchi, Hironori; Makino, Akihiro

    2014-05-01

    A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample annealed at 693 K for 600 s in which TEM observation shows that precipitated bcc-Fe crystallites with ˜12 nm are homogeneously distributed. The bcc structure of the Cu-clusters transforms into the fcc-type again at 973 K, which can be explained by the TEM observations; Cu segregates at grain boundaries between bcc-Fe crystallites and Fe3(B,P) compounds. Combining the XAFS results with the TEM observations, the structure transition of the Cu-clusters from fcc to bcc is highly correlated with the preliminary precipitation of the bcc-Fe which takes place prior to the onset of the first crystallization temperature, Tx1 = 707 K. Thermodynamic analysis suggests that an interfacial energy density γ between an fcc-Cu cluster and bcc-Fe matrix dominates at a certain case over the structural energy between fcc and bcc Cu, ΔGfcc - bcc, which causes phase transition of the Cu clusters from fcc to bcc structure.

  15. Equilibrium fluid-crystal interfacial free energy of bcc-crystallizing aqueous suspensions of polydisperse charged spheres

    Science.gov (United States)

    Palberg, Thomas; Wette, Patrick; Herlach, Dieter M.

    2016-02-01

    The interfacial free energy is a central quantity in crystallization from the metastable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous work, from these data effective nonequilibrium values for the interfacial free energy between the emerging bcc nuclei and the adjacent melt in dependence on the chemical potential difference between melt phase and crystal phase were derived using classical nucleation theory (CNT). A strictly linear increase of the interfacial free energy was observed as a function of increased metastability. Here, we further analyze these data for five aqueous suspensions of charged spheres and one binary mixture. We utilize a simple extrapolation scheme and interpret our findings in view of Turnbull's empirical rule. This enables us to present the first systematic experimental estimates for a reduced interfacial free energy, σ0 ,b c c, between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ0 ,b c c are on the order of a few kBT . Their values are not correlated to any of the electrostatic interaction parameters but rather show a systematic decrease with increasing size polydispersity and a lower value for the mixture as compared to the pure components. At the same time, σ0 also shows an approximately linear correlation to the entropy of freezing. The equilibrium interfacial free energy of strictly monodisperse charged spheres may therefore be still greater.

  16. Nonlinear elastic effects in phase field crystal and amplitude equations: Comparison to ab initio simulations of bcc metals and graphene

    Science.gov (United States)

    Hüter, Claas; Friák, Martin; Weikamp, Marc; Neugebauer, Jörg; Goldenfeld, Nigel; Svendsen, Bob; Spatschek, Robert

    2016-06-01

    We investigate nonlinear elastic deformations in the phase field crystal model and derived amplitude equation formulations. Two sources of nonlinearity are found, one of them is based on geometric nonlinearity expressed through a finite strain tensor. This strain tensor is based on the inverse right Cauchy-Green deformation tensor and correctly describes the strain dependence of the stiffness for anisotropic and isotropic behavior. In isotropic one- and two-dimensional situations, the elastic energy can be expressed equivalently through the left deformation tensor. The predicted isotropic low-temperature nonlinear elastic effects are directly related to the Birch-Murnaghan equation of state with bulk modulus derivative K'=4 for bcc. A two-dimensional generalization suggests K2D '=5 . These predictions are in agreement with ab initio results for large strain bulk deformations of various bcc elements and graphene. Physical nonlinearity arises if the strain dependence of the density wave amplitudes is taken into account and leads to elastic weakening. For anisotropic deformation, the magnitudes of the amplitudes depend on their relative orientation to the applied strain.

  17. Sparse and composite coherent lattices

    International Nuclear Information System (INIS)

    A method is described that yields a series of (D+1)-element wave-vector sets giving rise to (D=2 or 3)-dimensional coherent sparse lattices of any desired Bravais symmetry and primitive cell shape, but of increasing period relative to the excitation wavelength. By applying lattice symmetry operations to any of these sets, composite lattices of N>D+1 waves are constructed, having increased spatial frequency content but unchanged crystal group symmetry and periodicity. Optical lattices of widely spaced excitation maxima of diffraction-limited confinement and controllable polarization can thereby be created, possibly useful for quantum optics, lithography, or multifocal microscopy

  18. Metastable bcc phase formation in 3d ferromagnetic transition metal thin films sputter-deposited on GaAs(100) substrates

    International Nuclear Information System (INIS)

    Co100−xFex and Ni100−yFey (at. %, x = 0–30, y = 0–60) films of 10 nm thickness are prepared on GaAs(100) substrates at room temperature by using a radio-frequency magnetron sputtering system. The detailed growth behavior is investigated by in-situ reflection high-energy electron diffraction. (100)-oriented Co and Ni single-crystals with metastable bcc structure are formed in the early stage of film growth, where the metastable structure is stabilized through hetero-epitaxial growth. With increasing the thickness up to 2 nm, the Co and the Ni films start to transform into more stable hcp and fcc structures through atomic displacements parallel to bcc(110) slide planes, respectively. The stability of bcc phase is improved by adding a small volume of Fe atoms into a Co film. The critical thickness of bcc phase formation is thicker than 10 nm for Co100−xFex films with x ≥ 10. On the contrary, the stability of bcc phase for Ni-Fe system is less than that for Co-Fe system. The critical thicknesses for Ni100−yFey films with y = 20, 40, and 60 are 1, 3, and 5 nm, respectively. The Co100−xFex single-crystal films with metastable bcc structure formed on GaAs(100) substrates show in-plane uniaxial magnetic anisotropies with the easy direction along GaAs[011], similar to the case of Fe film epitaxially grown on GaAs(100) substrate. A Co100−xFex film with higher Fe content shows a higher saturation magnetization and a lower coercivity

  19. Thermal vacancies and phase separation in bcc mixtures of helium-3 and helium-4

    International Nuclear Information System (INIS)

    Thermal vacancy concentrations in crystals of 3He-4He mixtures have been determined. A new x-ray diffractometer-position sensitive detector system is used to make measurements of the absolute lattice parameter of the helium crystals with an accuracy of 300 ppM, and measurements of changes in lattice parameters to better than 60 ppM. The phase separation of the concentrated 3He-4He mixtures has been studied in detail with the x-ray measurements. Vacancy concentrations in crystals with 99%, 51%, 28%, 12%, and 0% 3He have been determined. Phase separation has been studied in mixed crystals with concentrations of 51%, 28%, and 12% 3He and melting pressures between 3.0 and 6.1 MPa. The phase separation temperatures determined in this work are in general agreement with previous work. The pressure dependence of T/sub c/, the phase separation temperature for a 50% mixture, is found to be linear: dT/sub c//dP = -34 mdeg/MPa. The x-ray measurements are used to make several comments on the low temperature phase diagram of the helium mixtures

  20. THERMAL STABILITY AND MECHANICAL BEHAVIOR OF ULTRA-FINE BCC TA AND V COATINGS

    Energy Technology Data Exchange (ETDEWEB)

    Jankowski, A F; Go, J; Hayes, J P

    2006-11-03

    Ultra-refined microstructures of both tantalum (Ta) and vanadium (V) are produced using electron-beam evaporation and magnetron sputtering deposition. The thermal stability of the micron-to-submicron grain size foils is examined to quantify the kinetics and activation energy of diffusion, as well as identify the temperature transition in dominant mechanism from grain boundary to lattice diffusion. The activation energies for boundary diffusion in Ta and V determined from grain growth are 0.3 and 0.2 eV{center_dot}atom{sup -1}, respectively, versus lattice diffusion values of 4.3 and 3.2 eV{center_dot}atom{sup -1}, respectively. The mechanical behavior, as characterized by strength and hardness, is found to inversely scale with square-root grain size according to the Hall-Petch relationship. The strength of Ta and V increases two-fold from 400 MPa, as the grain size decreases from 2 to 0.75 {micro}m.

  1. Convection-diffusion lattice Boltzmann scheme for irregular lattices

    NARCIS (Netherlands)

    Sman, van der R.G.M.; Ernst, M.H.

    2000-01-01

    In this paper, a lattice Boltzmann (LB) scheme for convection diffusion on irregular lattices is presented, which is free of any interpolation or coarse graining step. The scheme is derived using the axioma that the velocity moments of the equilibrium distribution equal those of the Maxwell-Boltzman

  2. Elimination of spurious lattice fermion solutions and noncompact lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Lee, T.D.

    1997-09-22

    It is well known that the Dirac equation on a discrete hyper-cubic lattice in D dimension has 2{sup D} degenerate solutions. The usual method of removing these spurious solutions encounters difficulties with chiral symmetry when the lattice spacing l {ne} 0, as exemplified by the persistent problem of the pion mass. On the other hand, we recall that in any crystal in nature, all the electrons do move in a lattice and satisfy the Dirac equation; yet there is not a single physical result that has ever been entangled with a spurious fermion solution. Therefore it should not be difficult to eliminate these unphysical elements. On a discrete lattice, particle hop from point to point, whereas in a real crystal the lattice structure in embedded in a continuum and electrons move continuously from lattice cell to lattice cell. In a discrete system, the lattice functions are defined only on individual points (or links as in the case of gauge fields). However, in a crystal the electron state vector is represented by the Bloch wave functions which are continuous functions in {rvec {gamma}}, and herein lies one of the essential differences.

  3. Lattice resolution STEM

    International Nuclear Information System (INIS)

    Full text: Lattice-resolution scanning transmission electron microscopy (STEM) contrast, derived from coherent or incoherent scattering mechanisms, is finding application over a diverse range of problems on the atomic scale, particularly with the availability of coherent FEGs. Fundamental for the understanding of such contrast is the propagation within a crystal of a focused coherent probe formed by a collapsing spherical wave. Current Bloch wave descriptions construct the total wave function from a coherent superposition of Bloch states excited from a series of incident plane waves that span the full range of transverse momentum components in the focused probe. However this implementation of boundary conditions using phase-linked plane waves may be misleading in that the possibility of exciting antisymmetric states which provides the cross-talk between adjacent columns of atoms - appears at first sight to be excluded. We match the total probe wave function to a crystal wave function which incorporates all transverse momenta in the incident probe. This revised implementation of boundary conditions leads to a simple formula for excitation amplitude which enables the probe position dependent excitation of both symmetric and antisymmetric Bloch states to be predicted. Shortcomings of previous models for incoherent contrast are that interference between waves associated with mixed dynamic form factors for incoherent contrast is not addressed, and that an intensity contribution from dechannelled electrons is not taken into account. This simple revision of boundary conditions leads to a rigorous formulation for (i) coherent and (n) incoherent lattice resolution STEM contrast. The former (i) does not require principles of reciprocity to be invoked, and the latter (n) follows from a simple generalization of the theory of channelling contrast for ADF, BSE and ALCHEMI for an incident plane wave. Phase associated with products of transition amplitudes that occur in mixed

  4. Lattice Boltzmann Model for Compressible Fluid on a Square Lattice

    Institute of Scientific and Technical Information of China (English)

    SUN Cheng-Hai

    2000-01-01

    A two-level four-direction lattice Boltzmann model is formulated on a square lattice to simulate compressible flows with a high Mach number. The particle velocities are adaptive to the mean velocity and internal energy. Therefore, the mean flow can have a high Mach number. Due to the simple form of the equilibrium distribution, the 4th order velocity tensors are not involved in the calculations. Unlike the standard lattice Boltzmann model, o special treatment is need for the homogeneity of 4th order velocity tensors on square lattices. The Navier-Stokes equations were derived by the Chapman-Enskog method from the BGK Boltzmann equation. The model can be easily extended to three-dimensional cubic lattices. Two-dimensional shock-wave propagation was simulated

  5. Entangling gates in even Euclidean lattices such as Leech lattice

    CERN Document Server

    Planat, Michel

    2010-01-01

    We point out a organic relationship between real entangling n-qubit gates of quantum computation and the group of automorphisms of even Euclidean lattices of the corresponding dimension 2n. The type of entanglement that is found in the gates/generators of Aut() depends on the lattice. In particular, we investigate Zn lattices, Barnes-Wall lattices D4, E8, 16 (associated to n = 2, 3 and 4 qubits), and the Leech lattices h24 and 24 (associated to a 3-qubit/qutrit system). Balanced tripartite entanglement is found to be a basic feature of Aut(), a nding that bears out our recent work related to the Weyl group of E8 [1, 2].

  6. Holographic Q-lattices

    International Nuclear Information System (INIS)

    We introduce a new framework for constructing black hole solutions that are holographically dual to strongly coupled field theories with explicitly broken translation invariance. Using a classical gravitational theory with a continuous global symmetry leads to constructions that involve solving ODEs instead of PDEs. We study in detail D=4 Einstein-Maxwell theory coupled to a complex scalar field with a simple mass term. We construct black holes dual to metallic phases which exhibit a Drude-type peak in the optical conductivity, but there is no evidence of an intermediate scaling that has been reported in other holographic lattice constructions. We also construct black holes dual to insulating phases which exhibit a suppression of spectral weight at low frequencies. We show that the model also admits a novel AdS3×ℝ solution

  7. Excitonic surface lattice resonances

    Science.gov (United States)

    Humphrey, A. D.; Gentile, M. J.; Barnes, W. L.

    2016-08-01

    Electromagnetic resonances are important in controlling light at the nanoscale. The most studied such resonance is the surface plasmon resonance that is associated with metallic nanostructures. Here we explore an alternative resonance, the surface exciton-polariton resonance, one based on excitonic molecular materials. Our study is based on analytical and numerical modelling. We show that periodic arrays of suitable molecular nanoparticles may support surface lattice resonances that arise as a result of coherent interactions between the particles. Our results demonstrate that excitonic molecular materials are an interesting alternative to metals for nanophotonics; they offer the prospect of both fabrication based on supramolecular chemistry and optical functionality arising from the way the properties of such materials may be controlled with light.

  8. Lattice Dynamics of Magnesium

    International Nuclear Information System (INIS)

    A group theoretical analysis of modes of vibrations in hexagonal close-packed lattices has been made. The results have been used to classify the phonons at some special points in the Brillouin zone and factorized the secular determinant. Dispersion relations for phonons in magnesium along the two symmetry directions [0001] and [0110] have been measured (at room temperature) more accurately than reported earlier. The measurements have been made using a triple-axis spectrometer and a ''window filter'' spectrometer, both operated in the ''constant-Q'' mode. The results are compared with calculations based on three- and four-neighbour axially symmetric models. It is observed that the four-neighbour model gives a reasonably good description of the data. Even better agreement is obtained with a four-neighbour tensor force model. The force constants derived from the experiment have been used to compute the frequency distribution. (author)

  9. Nuclear Physics and Lattice QCD

    OpenAIRE

    Savage, Martin J.

    2005-01-01

    Lattice QCD is progressing toward being able to impact our understanding of nuclei and nuclear processes. I discuss areas of nuclear physics that are becoming possible to explore with lattice QCD, the techniques that are currently available and the status of numerical explorations.

  10. Lattice gauge theory: Present status

    International Nuclear Information System (INIS)

    Lattice gauge theory is our primary tool for the study of non- perturbative phenomena in hadronic physics. In addition to giving quantitative information on confinement, the approach is yielding first principles calculations of hadronic spectra and matrix elements. After years of confusion, there has been significant recent progress in understanding issues of chiral symmetry on the lattice

  11. An Introduction to Lattice QCD

    OpenAIRE

    Pène, O

    1995-01-01

    Lattice QCD is the only non-perturbative method based uniquely on the first principles of QCD. After a very simple introduction to the principles of lattice QCD, I discuss its present limitations and the type of processes it can deal with. Then I present some striking results in the light and heavy quarks sectors. Finally I try to guess the prospects.

  12. Network coding with modular lattices

    CERN Document Server

    Kendziorra, Andreas

    2010-01-01

    In [1], K\\"otter and Kschischang presented a new model for error correcting codes in network coding. The alphabet in this model is the subspace lattice of a given vector space, a code is a subset of this lattice and the used metric on this alphabet is the map d: (U, V) \\longmapsto dim(U + V) - dim(U \\bigcap V). In this paper we generalize this model to arbitrary modular lattices, i.e. we consider codes, which are subsets of modular lattices. The used metric in this general case is the map d: (x, y) \\longmapsto h(x \\bigvee y) - h(x \\bigwedge y), where h is the height function of the lattice. We apply this model to submodule lattices. Moreover, we show a method to compute the size of spheres in certain modular lattices and present a sphere packing bound, a sphere covering bound, and a singleton bound for codes, which are subsets of modular lattices. [1] R. K\\"otter, F.R. Kschischang: Coding for errors and erasures in random network coding, IEEE Trans. Inf. Theory, Vol. 54, No. 8, 2008

  13. Microyield and nature of physical fatigue strength of b.c.c. metals

    International Nuclear Information System (INIS)

    The peculiar features of metal behaviour in the region of micro-fluidity during static and cyclic deformation are investigated. The model of the physical limit of fatigue of the metals with the volumetric body-centered lattice is described. The investigations have been conducted on the samples of single-crystal silicon iron of three orientations and poly-crystal samples made of armco-iron and steel-45. The peculiar features of micro-deformation at static and cyclic loading with the amplitudes close to the fatigue limit are compared. It is established that the fatigue limit in the course of the cyclic load is determined by the ratio between the helical dislocation origination stress and the maximum stress during the loading cycle when the fatigue failure steadily develops

  14. Computing the writhe on lattices

    International Nuclear Information System (INIS)

    Given a polygonal closed curve on a lattice or space group, we describe a method for computing the writhe of the curve as the average of weighted projected writhing numbers of the polygon in a few directions. These directions are determined by the lattice geometry, the weights are determined by areas of regions on the unit 2-sphere, and the regions are formed by the tangent indicatrix to the polygonal curve. We give a new formula for the writhe of polygons on the face centred cubic lattice and prove that the writhe of polygons on the body centred cubic lattice, the hexagonal simple lattice, and the diamond space group is always a rational number, and discuss applications to ring polymers

  15. Lattice Induced Transparency in Metasurfaces

    CERN Document Server

    Manjappa, Manukumara; Singh, Ranjan

    2016-01-01

    Lattice modes are intrinsic to the periodic structures and their occurrence can be easily tuned and controlled by changing the lattice constant of the structural array. Previous studies have revealed excitation of sharp absorption resonances due to lattice mode coupling with the plasmonic resonances. Here, we report the first experimental observation of a lattice induced transparency (LIT) by coupling the first order lattice mode (FOLM) to the structural resonance of a metamaterial resonator at terahertz frequencies. The observed sharp transparency is a result of the destructive interference between the bright mode and the FOLM mediated dark mode. As the FOLM is swept across the metamaterial resonance, the transparency band undergoes large change in its bandwidth and resonance position. Besides controlling the transparency behaviour, LIT also shows a huge enhancement in the Q-factor and record high group delay of 28 ps, which could be pivotal in ultrasensitive sensing and slow light device applications.

  16. bcc-Fe等温压缩下相变的微观模拟与分析%SIMULATIONS AND ANALYSIS OF PHASE TRANSFORMATIONS IN bcc-Fe UNDER ISOTHERMAL COMPRESSION

    Institute of Scientific and Technical Information of China (English)

    邵建立; 秦承森; 王裴

    2008-01-01

    使用嵌入原子势分子动力学方法,对bcc-Fe在等温压缩(沿[001]晶向)下的相变(bcc至hcp)的微观过程进行了数值模拟.结果表明,当应力超过相变阈值,hcp相开始形核并沿(011)面长大成片状体系,同时系统进入超应力松弛状态;平均应力及hcp相质量分数在初始形核时发生突变,之后与体系的体积变化近似呈线性关系;纵向偏应力与相变质量分数在整个相变过程保持线性关系;混合相中,hcp相的平均势能高于bcc相.

  17. Lattice design of FELI accelerator system

    International Nuclear Information System (INIS)

    FELI is constructing an S-band linac accelerator system for generating wide range FEL (Free Electron Laser). The accelerator system has for lasing sections, almost isochronous offsetting lattices, and returning lattices. This paper describes the lattice design. (author)

  18. The lattice dimension of a tree

    OpenAIRE

    Ovchinnikov, Sergei

    2004-01-01

    The lattice dimension of a graph G is the minimal dimension of a cubic lattice in which G can be isometrically embedded. We prove that the lattice dimension of a tree with n leaves is $\\lceil n/2 \\rceil$.

  19. Lattice gas cellular automata and lattice Boltzmann models an introduction

    CERN Document Server

    Wolf-Gladrow, Dieter A

    2000-01-01

    Lattice-gas cellular automata (LGCA) and lattice Boltzmann models (LBM) are relatively new and promising methods for the numerical solution of nonlinear partial differential equations. The book provides an introduction for graduate students and researchers. Working knowledge of calculus is required and experience in PDEs and fluid dynamics is recommended. Some peculiarities of cellular automata are outlined in Chapter 2. The properties of various LGCA and special coding techniques are discussed in Chapter 3. Concepts from statistical mechanics (Chapter 4) provide the necessary theoretical background for LGCA and LBM. The properties of lattice Boltzmann models and a method for their construction are presented in Chapter 5.

  20. First-principles study on the lattice stability of elemental Co, Rh, and Ir in the ⅧB group

    Institute of Scientific and Technical Information of China (English)

    TAO Huijin; YIN Jian; YIN Zhimin; ZHANG Chuangfu; LI Jie; HUANG Boyun

    2009-01-01

    Lattice constants, total energies, and densities of state of transition metals Co, Rh, and Ir in the VIIIB group with different crystalline structures were calculated via generalized gradient approximation (GGA) of the total energy plane wave pseudopotentiai method in first-principles. The lattice stabilities of Rh and Ir are △Gbcc-hcp △Gfcc-hcp 0, agreeing well with those of the projector augmented wave method in first-principles and the CALPHAD method in spite of elemental Co. Analyses of the electronic smlctures to lattice stability show that crystalline Rh and Ir with fcc structures have the obvious characteristic of a stable phase, agreeing with the results of total energy calculations. Analyses of atomic populations show that the transition rate of electrons from the s state to the p or d state for hop, fcc, and bcc crystals of Co and Rh increases with the elemental period number to form a stronger cohesion, a higher cohesive energy, or a more stable lattice between atoms in heavier metals.

  1. $EE_8$-lattices and dihedral groups

    OpenAIRE

    Griess Jr., Robert L.; lam, Ching Hung

    2008-01-01

    We classify integral rootless lattices which are sums of pairs of $EE_8$-lattices (lattices isometric to $\\sqrt 2$ times the $E_8$-lattice) and which define dihedral groups of orders less than or equal to 12. Most of these may be seen in the Leech lattice. Our classification may help understand Miyamoto involutions on lattice type vertex operator algebras and give a context for the dihedral groups which occur in the Glauberman-Norton moonshine theory.

  2. Ab initio calculation of the bcc Mo-Al (molybdenum-aluminium) phase diagram: Implications for the nature of the {zeta}{sub 2}-MoAl phase

    Energy Technology Data Exchange (ETDEWEB)

    Gonzales-Ormeno, Pablo Guillermo [Computational Materials Science Laboratory, Departamento de Engenharia Metalurgica e de Materiais, Escola Politecnica da Universidade de Sao Paulo, Av. Prof. Mello Moraes, 2463-CEP 05508-900 Sao Paulo-SP (Brazil); Petrilli, Helena Maria [Departamento de Fisica dos Materiais e Meca-hat nica, Instituto de Fisica da Universidade de Sao Paulo, CP 66318, CEP 05315-970 Sao Paulo-SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br; Schoen, Claudio Geraldo [Computational Materials Science Laboratory, Departamento de Engenharia Metalurgica e de Materiais, Escola Politecnica da Universidade de Sao Paulo, Av. Prof. Mello Moraes, 2463-CEP 05508-900 Sao Paulo-SP (Brazil)]. E-mail: schoen@usp.br

    2005-09-15

    The metastable phase diagram of the bcc-based ordering equilibria in the Mo-Al system has been calculated by the cluster expansion method, through the combination of FP-LAPW and CVM. The results are discussed with reference to the structure and stability of the {zeta}{sub 2}-MoAl high temperature phase.

  3. Elastic modulus of F.C.C. and B.C.C crystals investigated by a statistical moment method at low temperature range

    International Nuclear Information System (INIS)

    In our past studies, we used the moment method to investigate the elastic moduli of anharmonic fcc and bcc crystals. The present paper shows more accurate results. These results are applied to a wide numbers of metals at low temperature range. (author)

  4. 3D atomistic studies of fatigue behaviour of edge crack (0 0 1) in bcc iron loaded in mode i and II

    Czech Academy of Sciences Publication Activity Database

    Machová, Anna; Pokluda, J.; Uhnáková, Alena; Hora, Petr

    2014-01-01

    Roč. 66, September (2014), s. 11-19. ISSN 0142-1123 R&D Projects: GA ČR(CZ) GAP108/10/0698 Institutional support: RVO:61388998 Keywords : fatigue crack growth * bcc iron * 3D atomistic simulations * molecular dynamics Subject RIV: JQ - Machines ; Tools Impact factor: 2.275, year: 2014 www.elsevier.com/locate/ijfatigue

  5. Beyond chemical accuracy: The pseudopotential approximation in diffusion Monte Carlo calculations of the HCP to BCC phase transition in beryllium

    CERN Document Server

    Shulenburger, Luke; Desjarlais, M P

    2015-01-01

    Motivated by the disagreement between recent diffusion Monte Carlo calculations and experiments on the phase transition pressure between the ambient and beta-Sn phases of silicon, we present a study of the HCP to BCC phase transition in beryllium. This lighter element provides an oppor- tunity for directly testing many of the approximations required for calculations on silicon and may suggest a path towards increasing the practical accuracy of diffusion Monte Carlo calculations of solids in general. We demonstrate that the single largest approximation in these calculations is the pseudopotential approximation. After removing this we find excellent agreement with experiment for the ambient HCP phase and results similar to careful calculations using density functional theory for the phase transition pressure.

  6. Interplay between intrinsic point defects and low-angle grain boundary in bcc tungsten: effects of local stress field

    International Nuclear Information System (INIS)

    We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the ‘maximum atom displacement’ can complement the ‘vacancy formation energy’ in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively. (paper)

  7. The electronic structure and bonding of a H-H pair in the vicinity of a BCC Fe bulk vacancy

    Energy Technology Data Exchange (ETDEWEB)

    Juan, A.; Pistonesi, C.; Brizuela, G. [Universidad Nacional del Sur, Bahia Blanca (Argentina). Departamento de Fisica; Garcia, A.J. [Universidad Nacional del Sur, Bahia Blanca (Argentina). Departamento de Ciencias de la Computacion

    2003-09-01

    The H-Fe interaction near a bcc Fe vacancy is analysed using a semi-empirical theoretical method. Calculations were performed using a Fe{sub 86} cluster with a vacancy. Hydrogen atoms are positioned in their local energy minima configurations. Changes in the electronic structure of Fe atoms near a vacancy were analysed for the system without H, with one H and with two H atoms. Fe atoms surrounding the vacancy weaken their bond when hydrogen is present. This is due to the formation of H-Fe bonds. Hydrogen influences only its nearest-neighbour Fe atoms. The H-H interaction was also analysed. For H-H distance of 0.82 Angstrom an H-H association is formed, while H-Fe interaction and Fe-Fe weakening is markedly reduced, when compared with other H-H interactions. (author)

  8. Positron studies of interaction between yttrium atoms and vacancies in bcc iron with relevance for ODS nanoparticles formation

    International Nuclear Information System (INIS)

    The very high calculated binding energy of vacancy (V)–Ysub (1.45 eV) in Fe makes it be one possible earliest formation stage of (Y, Ti, O) nanoclusters in ODS alloy. Our direct slow positrons annihilation observations are used to valid the interaction between V and Y. The pure bcc iron samples have been implanted by 1.2 MeV Y ions at three fluences from 1 × 1014 to 3 × 1015 cm−2. Vacancy clusters are observed for all these three fluences. Their size and concentration decrease with Y concentration measured by using SIMS. Two hypotheses are proposed to explain the results, including the formation of complexes Vm–Yn and/or of precipitates Ym–Xn (X = Y, O, etc.). In addition, vacancy clusters are detected deeper than predicted by SRIM calculation due to, at least for a part, channelling which is confirmed by Marlowe calculation and SIMS measurements

  9. The Role of Shear in the Onset of Iron's bcc to hcp Stress--Induced Phase Transition

    Science.gov (United States)

    Lew, A.; Caspersen, K.; Ortiz, M.; Carter, E.

    2003-12-01

    Iron presents a martensitic phase transition from bcc to hcp at an approximate pressure of 13 GPa. The exact onset pressure has been determined to have values ranging from 9 to 16 GPa by several different experimental results. We propose a multiscale model for Iron, with all necessary quantities computed exclusively from first--principles. In this model, we account for all shear components of the deformation, finding that they play a crucial role in its onset, even for very small amounts of shear. Briefly, the model consists of constructing the energy landscape in all six-components of strain. Then, for a given deformation of a representative sample, we minimize its energy by possibly accomodating martensitic laminates inside it, in the spirit of a spinodal decomposition. We will describe the model in detail and show how the onset pressure varies when shear is present, as well as the mixed states encoutered upon transformation.

  10. Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation

    International Nuclear Information System (INIS)

    In this work, we examine the kink-nucleation process in BCC screw dislocations using atomistic simulation and transition pathway analysis, with a particular focus on the compact core structure. We observe the existence of a threshold stress, which results in an abrupt change in the minimum energy path of the kink-nucleation process, and hence, a discontinuity in the activation energy versus stress for the process. The magnitude of the discontinuity is found to be related to the degree of metastability of an intermediate split-core structure. This feature appears to be a direct consequence of the so-called 'camel-hump' nature of the Peierls potential, which manifests itself in the existence of a metastable, intermediate split-core structure. The effect is observed in a number of empirical EAM potentials, including Fe, Ta, V, Nb and Mo, suggesting a generality to the observations

  11. Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

    Science.gov (United States)

    Bonny, G.; Terentyev, D.; Elena, J.; Zinovev, A.; Minov, B.; Zhurkin, E. E.

    2016-05-01

    Upon irradiation, iron based steels used for nuclear applications contain dislocation loops of both and ½ type. Both types of loops are known to contribute to the radiation hardening and embrittlement of steels. In the literature many molecular dynamics works studying the interaction of dislocations with dislocation loops are available. Recently, based on such studies, a thermo-mechanical model to threat the dislocation - dislocation loop (DL) interaction within a discrete dislocation dynamics framework was developed for ½ loops. In this work, we make a literature review of the dislocation - DL interaction in bcc iron. We also perform molecular dynamics simulations to derive the stress-energy function for loops. As a result we deliver the function of the activation energy versus activation stress for loops that can be applied in a discrete dislocation dynamics framework.

  12. Kenneth Wilson and Lattice QCD

    Science.gov (United States)

    Ukawa, Akira

    2015-09-01

    We discuss the physics and computation of lattice QCD, a space-time lattice formulation of quantum chromodynamics, and Kenneth Wilson's seminal role in its development. We start with the fundamental issue of confinement of quarks in the theory of the strong interactions, and discuss how lattice QCD provides a framework for understanding this phenomenon. A conceptual issue with lattice QCD is a conflict of space-time lattice with chiral symmetry of quarks. We discuss how this problem is resolved. Since lattice QCD is a non-linear quantum dynamical system with infinite degrees of freedom, quantities which are analytically calculable are limited. On the other hand, it provides an ideal case of massively parallel numerical computations. We review the long and distinguished history of parallel-architecture supercomputers designed and built for lattice QCD. We discuss algorithmic developments, in particular the difficulties posed by the fermionic nature of quarks, and their resolution. The triad of efforts toward better understanding of physics, better algorithms, and more powerful supercomputers have produced major breakthroughs in our understanding of the strong interactions. We review the salient results of this effort in understanding the hadron spectrum, the Cabibbo-Kobayashi-Maskawa matrix elements and CP violation, and quark-gluon plasma at high temperatures. We conclude with a brief summary and a future perspective.

  13. Toward lattice fractional vector calculus

    International Nuclear Information System (INIS)

    An analog of fractional vector calculus for physical lattice models is suggested. We use an approach based on the models of three-dimensional lattices with long-range inter-particle interactions. The lattice analogs of fractional partial derivatives are represented by kernels of lattice long-range interactions, where the Fourier series transformations of these kernels have a power-law form with respect to wave vector components. In the continuum limit, these lattice partial derivatives give derivatives of non-integer order with respect to coordinates. In the three-dimensional description of the non-local continuum, the fractional differential operators have the form of fractional partial derivatives of the Riesz type. As examples of the applications of the suggested lattice fractional vector calculus, we give lattice models with long-range interactions for the fractional Maxwell equations of non-local continuous media and for the fractional generalization of the Mindlin and Aifantis continuum models of gradient elasticity. (papers)

  14. Introduction to lattice gauge theory

    International Nuclear Information System (INIS)

    The lattice formulation of Quantum Field Theory (QFT) can be exploited in many ways. We can derive the lattice Feynman rules and carry out weak coupling perturbation expansions. The lattice then serves as a manifestly gauge invariant regularization scheme, albeit one that is more complicated than standard continuum schemes. Strong coupling expansions: these give us useful qualitative information, but unfortunately no hard numbers. The lattice theory is amenable to numerical simulations by which one calculates the long distance properties of a strongly interacting theory from first principles. The observables are measured as a function of the bare coupling g and a gauge invariant cut-off ≅ 1/α, where α is the lattice spacing. The continuum (physical) behavior is recovered in the limit α → 0, at which point the lattice artifacts go to zero. This is the more powerful use of lattice formulation, so in these lectures the author focuses on setting up the theory for the purpose of numerical simulations to get hard numbers. The numerical techniques used in Lattice Gauge Theories have their roots in statistical mechanics, so it is important to develop an intuition for the interconnection between quantum mechanics and statistical mechanics. This will be the emphasis of the first lecture. In the second lecture, the author reviews the essential ingredients of formulating QCD on the lattice and discusses scaling and the continuum limit. In the last lecture the author summarizes the status of some of the main results. He also mentions the bottlenecks and possible directions for research. 88 refs

  15. Pion structure from the lattice

    International Nuclear Information System (INIS)

    In this thesis, we have discussed several aspects of the pion structure that are accessible with lattice QCD. In our introduction, we briefly mentioned QCD phenomenology for the pion that is obtained from experiments, namely the electromagnetic form factor connected to the charge radius, and the parton distribution functions (PDFs) which provide probabilities of finding a parton with a certain momentum fraction. These are embedded in the more general framework of generalised parton distributions (GPDs) which from the basis of this work. Special attention was paid to Mellin moments of GPDs that are parametrised in generalised form factors relevant for lattice calculations. The two subsequent Chapters were devoted to an introduction to lattice QCD and the lattice techniques we used. Here we started from the QCD Lagrangian and the path integral, to then explain our lattice gauge and fermion action, both going back to Wilson. For the latter we used the clover improved version for our dynamical two flavour simulations. We then gave details of the calculation of two- and three-point functions on the lattice, as well as the operators involved and how the matrix elements are extracted from the lattice data by building suitable ratios. The pion form factor was used for an exhaustive explanation of our methods to analyse the data. We investigated the momentum dependence of the form factor and its extrapolation to physical pion masses. We also payed attention to the lattice artifacts appearing in any lattice simulation. We also tried to estimate the size of finite volume corrections. We applied the established methods to the analysis of higher moments of the forward distributions and the second moment of the non-forward case. Finally, we gave an outlook on the densities of polarised quarks in the pion. (orig.)

  16. Legless locomotion in lattices

    Science.gov (United States)

    Schiebel, Perrin; Goldman, Daniel I.

    2014-11-01

    Little is known about interactions between an animal body and complex terrestrial terrain like sand and boulders during legless, undulatory travel (e.g. snake locomotion). We study the locomotor performance of Mojave shovel-nosed snakes (Chionactisoccipitalis , ~ 35 cm long) using a simplified model of heterogeneous terrain: symmetric lattices of obstacles. To quantify performance we measure mean forward speed and slip angle, βs, defined as the angle between the instantaneous velocity and tangent vectors at each point on the body. We find that below a critical peg density the presence of granular media results in high speed (~ 60 cm/s), low average slip (βs ~6°) snake performance as compared to movement in the same peg densities on hard ground (~ 25 cm/s and βs ~15°). Above this peg density, performance on granular and hard substrates converges. Speed on granular media decreases with increasing peg density to that of the speed on hard ground, while speed on hard ground remains constant. Conversely, βs on hard ground trends toward that on granular media as obstacle density increases.

  17. Reliability analysis of interdependent lattices

    Science.gov (United States)

    Limiao, Zhang; Daqing, Li; Pengju, Qin; Bowen, Fu; Yinan, Jiang; Zio, Enrico; Rui, Kang

    2016-06-01

    Network reliability analysis has drawn much attention recently due to the risks of catastrophic damage in networked infrastructures. These infrastructures are dependent on each other as a result of various interactions. However, most of the reliability analyses of these interdependent networks do not consider spatial constraints, which are found important for robustness of infrastructures including power grid and transport systems. Here we study the reliability properties of interdependent lattices with different ranges of spatial constraints. Our study shows that interdependent lattices with strong spatial constraints are more resilient than interdependent Erdös-Rényi networks. There exists an intermediate range of spatial constraints, at which the interdependent lattices have minimal resilience.

  18. Localized structures in Kagome lattices

    Energy Technology Data Exchange (ETDEWEB)

    Saxena, Avadh B [Los Alamos National Laboratory; Bishop, Alan R [Los Alamos National Laboratory; Law, K J H [UNIV OF MASSACHUSETTS; Kevrekidis, P G [UNIV OF MASSACHUSETTS

    2009-01-01

    We investigate the existence and stability of gap vortices and multi-pole gap solitons in a Kagome lattice with a defocusing nonlinearity both in a discrete case and in a continuum one with periodic external modulation. In particular, predictions are made based on expansion around a simple and analytically tractable anti-continuum (zero coupling) limit. These predictions are then confirmed for a continuum model of an optically-induced Kagome lattice in a photorefractive crystal obtained by a continuous transformation of a honeycomb lattice.

  19. Lattice sums then and now

    CERN Document Server

    Borwein, J M; McPhedran, R C

    2013-01-01

    The study of lattice sums began when early investigators wanted to go from mechanical properties of crystals to the properties of the atoms and ions from which they were built (the literature of Madelung's constant). A parallel literature was built around the optical properties of regular lattices of atoms (initiated by Lord Rayleigh, Lorentz and Lorenz). For over a century many famous scientists and mathematicians have delved into the properties of lattices, sometimes unwittingly duplicating the work of their predecessors. Here, at last, is a comprehensive overview of the substantial body of

  20. Perfect Matchings in Lattice Animals and Lattice Paths with Constraints

    OpenAIRE

    Došlić, Tomislav

    2005-01-01

    In the first part of this paper it is shown how to use ear decomposition techniques in proving existence and establishing lower bounds to the number of perfect matchings in lattice animals. A correspondence is then established between perfect matchings in certain classes of benzenoid graphs and paths in the rectangular lattice that satisfy certain diagonal constraints. This correspondence is used to give explicit formulas for the number of perfect matchings in hexagonal benzenoid graphs and t...

  1. Dynamics of the HCP/BCC phase transition and of the diffusion in zirconium: a model based on a tight-binding potential

    International Nuclear Information System (INIS)

    We have developed an N-body interatomic potential, based on the second moment approximation of the tight-binding scheme, by fitting its four adjustable parameters to the cohesive energy, atomic volume, and elastic constants of hcp-Zr. We then showed that various properties of this potential compare favorably with those of zirconium in both the low temperatures hcp phase and the high temperature bcc phase. Such is the case in particular for the elastic constants, the phonon dispersion curves, the thermal expansion, and the melting temperature. We reproduced by molecular dynamics (MD) simulations on this potential the hcp/bcc phase transformation in both ways. It indeed occurs following the mechanism predicted by Burgers. We find a vibrational entropy of transformation equal to 0.13 kB. Our calculations suggest that in real zirconium the electronic contribution to the transformation entropy is important. We show that some interatomic potential lead to a higher value of the vibrational entropy in the hcp phase than in the bcc phase. We specified the dynamics of the vacancy migration in the bcc phase. The atomic jumps are almost exclusively nearest neighbour ones. The walk of the vacancy becomes strongly correlated at high temperatures. The vacancy jump frequency is very large and has a perfectly arrhenian behaviour. There is no evicence of a dynamical lowering of the vacancy migration barrier: the static and dynamic values of the vacancy migration energy are almost equal, both being unusually small (0.3 eV). The self diffusion coefficent of our model for the vacancy mechanism reproduces an anomalous fast diffusion close to that measured experimentally in bcc-Zr. In our model at high temperatures the time interval between successive jumps is almost equal to the time of flight. The migration events will therefore influence the formation of the vacancies

  2. Characterizing twist grain boundaries in BCC Nb by molecular simulation: Structure and shear deformation

    Science.gov (United States)

    Liu, Zeng-Hui; Feng, Ya-Xin; Shang, Jia-Xiang

    2016-05-01

    Atomic scale modeling was used to study the structure, energy and shear behaviors of (110) twist grain boundaries (TWGBs) in body-centered cubic Nb. The relation between grain boundary energy (GBE) and the twist angle θ agrees well with the Read-Shockley equation in low-angle range. At higher angles, the GBEs show no distinct trend with the variation of the twist angle or the density of coincident lattice sites. All (110) twist boundaries can be classified into two types: low-angle grain boundaries (LAGBs) and high-angle grain boundaries (HAGBs). LAGBs contain a hexagonal dislocation network (HDN) which is composed of 1/2 [ 111 ], 1/2 [ 1 bar 1 bar 1 ] and [001] screw dislocations. HAGBs can be classified into three sub-types further: special boundaries with low Σ, boundaries in the vicinity of special boundaries with similar structures and ordinary HAGBs consisting of periodic patterns. Besides, a dependence of grain boundary shear response vs the twist angle over the entire twist angle range is obtained. Pure sliding behavior is found at all TWGBs. When θ < 12°, the flow stress of LAGBs is found to be correlated with the HDNs and decreases with the increasing twist angle. For ordinary HAGBs, the magnitude of flow stress is around 0.8-1.0 GPa and the twist angle has little effect on the anisotropy mobility. For special grain boundaries with low Σ, the boundary structures govern the GBEs and shear motion behavior significantly.

  3. Hadron properties from lattice QCD

    International Nuclear Information System (INIS)

    We discuss the status of current dyanmical lattice QCD simulations in connection to the emerging results on the low-lying baryon spectrum, excited states of the nucleon and the investigation of the structure of scalar mesons

  4. Nuclear models on a lattice

    CERN Document Server

    De Soto, F; Carbonell, J; Leroy, J P; Pène, O; Roiesnel, C; Boucaud, Ph.

    2007-01-01

    We present the first results of a quantum field approach to nuclear models obtained by lattice techniques. Renormalization effects for fermion mass and coupling constant in case of scalar and pseudoscalar interaction lagrangian densities are discussed.

  5. Integrating out lattice gauge fields

    CERN Document Server

    Vairinhos, Helvio

    2014-01-01

    The sign problem is a major obstacle to our understanding of the phase diagram of QCD at finite baryon density. Several numerical methods have been proposed to tackle this problem, but a full solution to the sign problem is still elusive. Motivated by this problem and by recent advances in diagrammatic Monte Carlo methods, we find a new exact representation of the partition function of pure lattice gauge theory that contains no link variables. This approach can be easily extended to include staggered fermions, and results in a diagrammatic representation of fermionic states as arrangements of monomers, dimers, and fermionic loops saturating the spacetime lattice. Our representations are exact for any value of the lattice coupling, and extend previous representations that are only valid in the strong coupling limit and at $O(\\beta)$. As a concrete example, we construct a monomer-dimer-loop representation of compact lattice QED.

  6. Lattice tube model of proteins

    OpenAIRE

    Banavar, Jayanth R.; Cieplak, Marek; Maritan, Amos

    2004-01-01

    We present a new lattice model for proteins that incorporates a tube-like anisotropy by introducing a preference for mutually parallel alignments in the conformations. The model is demonstrated to capture many aspects of real proteins.

  7. Lattice Tube Model of Proteins

    Science.gov (United States)

    Banavar, Jayanth R.; Cieplak, Marek; Maritan, Amos

    2004-11-01

    We present a new lattice model for proteins that incorporates a tubelike anisotropy by introducing a preference for mutually parallel alignments in the conformations. The model is demonstrated to capture many aspects of real proteins.

  8. Hadronic Interactions with Lattice QCD

    OpenAIRE

    Savage, Martin J.

    2008-01-01

    I discuss recent results of the NPLQCD Collaboration regarding the calculation of hadronic interactions with lattice QCD. A particular emphasis will be spent on pi-pi scattering and other meson interactions.

  9. Kaon physics from lattice QCD

    CERN Document Server

    Lubicz, Vittorio

    2010-01-01

    I review lattice calculations and results for hadronic parameters relevant for kaon physics, in particular the vector form factor f+(0) of semileptonic kaon decays, the ratio fK/fpi of leptonic decay constants and the kaon bag parameter BK. For each lattice calculation a colour code rating is assigned, by following a procedure which is being proposed by the Flavianet Lattice Averaging Group (FLAG), and the following final averages are obtained: f+(0)=0.962(3)(4), fK/fpi = 1.196(1)(10) and \\hat BK = 0.731(7)(35). In the last part of the talk, the present status of lattice studies of non-leptonic K--> pi pi decays is also briefly summarized.

  10. Lattice Dynamics of Rubidium

    International Nuclear Information System (INIS)

    The frequency/wave-vector dispersion relation for the normal modes of vibration in the major symmetry directions of body-centred cubic rubidium has been measured at 120° K. The large (∼ 75 cm3) single crystal was aligned with either a [110] or a [100] axis vertical, and constant incident frequencies between 3.8 and 5.5 x 1012 c,s were employed. The measurements were taken with the McMaster University triple-axis spectrometer at Chalk River in the constant-Q mode of operation. The dispersion curves are similar in shape to those of sodium and potassium. The ratio for a set of 104 values of q common to both sets of data, is 1.667 ± 0.005 with a standard deviation for an individual ratio from the mean of 0.05. The homology of the lattice vibrations for Na and Rb is poorer than for K and Rb. A Born-von Kármán analysis of the measurements has been made, and it is found that third nearest neighbour forces must be included to obtain reasonable agreement. More distant neighbour forces improve the fit relatively little. Axially symmetric constraints do not change the force constants significantly. As expected, the force constant 1XY is larger than 1XX, which suggests that the forces between nearest neighbours are repulsive. The initial slopes of the dispersion curves are considerably larger than the slopes deduced from ultrasonic measurements. The errors, mainly in the ultrasonic measurements, are barely sufficient to account for the differences. (author)

  11. QCD thermodynamics from the lattice

    International Nuclear Information System (INIS)

    We review the current methods and results of lattice simulations of quantum chromodynamics at nonzero temperatures and densities. The review is intended to introduce the subject to interested nonspecialists and beginners. It includes a brief overview of lattice gauge theory, a discussion of the determination of the crossover temperature, the QCD phase diagram at zero and nonzero densities, the equation of state, some in-medium properties of hadrons including charmonium, and some plasma transport coefficients. (orig.)

  12. Interacting atoms in optical lattices

    OpenAIRE

    Mentink, Johan; Kokkelmans, Servaas

    2008-01-01

    We propose an easy to use model to solve for interacting atoms in an optical lattice. This model allows for the whole range of weakly to strongly interacting atoms, and it includes the coupling between relative and center-of-mass motion via anharmonic lattice terms. We apply this model to a high-precision spin dynamics experiment, and we discuss the corrections due to atomic interactions and the anharmonic coupling. Under suitable experimental conditions, energy can be transferred between the...

  13. Local Rigidity Of Uniform Lattices

    OpenAIRE

    Gelander, Tsachik; Levit, Arie

    2016-01-01

    We establish local topological rigidity for uniform lattices in compactly generated groups, extending the result of Weil from the realm of Lie groups. We generalize the classical local rigidity theorem of Selberg, Calabi and Weil to irreducible uniform lattices in $\\text{Isom}(X)$ where $X$ is a proper $\\text{CAT}(0)$ space with no Euclidian factors, not isometric to the hyperbolic plane. We deduce an analog of Wang's finiteness theorem for certain non-positively curved metric spaces.

  14. Boolean filters of distributive lattices

    Directory of Open Access Journals (Sweden)

    M. Sambasiva Rao

    2013-07-01

    Full Text Available In this paper we introduce the notion of Boolean filters in a pseudo-complemented distributive lattice and characterize the class of all Boolean filters. Further a set of equivalent conditions are derived for a proper filter to become a prime Boolean filter. Also a set of equivalent conditions is derived for a pseudo-complemented distributive lattice to become a Boolean algebra. Finally, a Boolean filter is characterized in terms of congruences.

  15. Baryon spectroscopy in lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Derek B. Leinweber; Wolodymyr Melnitchouk; David Richards; Anthony G. Williams; James Zanotti

    2004-04-01

    We review recent developments in the study of excited baryon spectroscopy in lattice QCD. After introducing the basic methods used to extract masses from correlation functions, we discuss various interpolating fields and lattice actions commonly used in the literature. We present a survey of results of recent calculations of excited baryons in quenched QCD, and outline possible future directions in the study of baryon spectra.

  16. Lattice gauge theory for QCD

    Energy Technology Data Exchange (ETDEWEB)

    DeGrand, T. [Univ. of Colorado, Boulder, CO (United States). Dept. of Physics

    1997-06-01

    These lectures provide an introduction to lattice methods for nonperturbative studies of Quantum Chromodynamics. Lecture 1: Basic techniques for QCD and results for hadron spectroscopy using the simplest discretizations; lecture 2: Improved actions--what they are and how well they work; lecture 3: SLAC physics from the lattice-structure functions, the mass of the glueball, heavy quarks and {alpha}{sub s} (M{sub z}), and B-{anti B} mixing. 67 refs., 36 figs.

  17. Transport in Sawtooth photonic lattices

    CERN Document Server

    Weimann, Steffen; Real, Bastián; Cantillano, Camilo; Szameit, Alexander; Vicencio, Rodrigo A

    2016-01-01

    We investigate, theoretically and experimentally, a photonic realization of a Sawtooth lattice. This special lattice exhibits two spectral bands, with one of them experiencing a complete collapse to a highly degenerate flat band for a special set of inter-site coupling constants. We report the ob- servation of different transport regimes, including strong transport inhibition due to the appearance of the non-diffractive flat band. Moreover, we excite localized Shockley surfaces states, residing in the gap between the two linear bands.

  18. Heavy flavors on the lattice

    International Nuclear Information System (INIS)

    We discuss here lattice results for hadronic couplings and matrix elements relevant for weak transitions in heavy systems. Specifically, we present numerical computations of pseudoscalar and vector decay constants such as fD, fJ/Ψ, the B parameter for the charmed D-anti D system, as well as some preliminary results related to a lattice evaluation of the equivalent quantities for the bottom system. (orig./HSI)

  19. Lattice Structures for Attractors I

    OpenAIRE

    Kalies, William D.; Mischaikow, Konstantin; Vandervorst, Robert C. A. M.

    2013-01-01

    We describe the basic lattice structures of attractors and repellers in dynamical systems. The structure of distributive lattices allows for an algebraic treatment of gradient-like dynamics in general dynamical systems, both invertible and noninvertible. We separate those properties which rely solely on algebraic structures from those that require some topological arguments, in order to lay a foundation for the development of algorithms to manipulate these structures computationally.

  20. Multifractal behaviour of -simplex lattic

    Indian Academy of Sciences (India)

    Sanjay Kumar; Debaprasad Giri; Sujata Krishna

    2000-06-01

    We study the asymptotic behaviour of resistance scaling and fluctuation of resistance that give rise to flicker noise in an -simplex lattice. We propose a simple method to calculate the resistance scaling and give a closed-form formula to calculate the exponent, , associated with resistance scaling, for any . Using current cumulant method we calculate the exact noise exponent for -simplex lattices.

  1. Capacities on a finite lattice

    OpenAIRE

    Machida, Motoya

    2011-01-01

    In his influential work Choquet systematically studied capacities on Boolean algebras in a topological space, and gave a probabilistic interpretation for completely monotone (and completely alternating) capacities. Beyond complete monotonicity we can view a capacity as a marginal condition for probability distribution over the distributive lattice of dual order ideals. In this paper we discuss a combinatorial approach when capacities are defined over a finite lattice, and investigate Fr\\'{e}c...

  2. Lattice splitting under intermittent flows

    OpenAIRE

    Schläpfer, Markus; Trantopoulos, Konstantinos

    2010-01-01

    We study the splitting of regular square lattices subject to stochastic intermittent flows. Various flow patterns are produced by different groupings of the nodes, based on their random alternation between two possible states. The resulting flows on the lattices decrease with the number of groups according to a power law. By Monte Carlo simulations we reveal how the time span until the occurrence of a splitting depends on the flow patterns. Increasing the flow fluctuation frequency shortens t...

  3. Lattice gauge theory for QCD

    International Nuclear Information System (INIS)

    These lectures provide an introduction to lattice methods for nonperturbative studies of Quantum Chromodynamics. Lecture 1: Basic techniques for QCD and results for hadron spectroscopy using the simplest discretizations; lecture 2: Improved actions--what they are and how well they work; lecture 3: SLAC physics from the lattice-structure functions, the mass of the glueball, heavy quarks and αs (Mz), and B-anti B mixing. 67 refs., 36 figs

  4. Berry phase in lattice QCD

    CERN Document Server

    Yamamoto, Arata

    2016-01-01

    We propose the lattice QCD calculation of the Berry phase which is defined by the ground state of a single fermion. We perform the ground-state projection of a single-fermion propagator, construct the Berry link variable on a momentum-space lattice, and calculate the Berry phase. As the first application, the first Chern number of the (2+1)-dimensional Wilson fermion is calculated by the Monte Carlo simulation.

  5. Chiral symmetry and lattice fermions

    CERN Document Server

    Creutz, Michael

    2013-01-01

    Lattice gauge theory and chiral perturbation theory are among the primary tools for understanding non-perturbative aspects of QCD. I review several subtle and sometimes controversial issues that arise when combining these techniques. Among these are one failure of partially quenched chiral perturbation theory when the valence quarks become lighter than the average sea quark mass and a potential ambiguity in comparisons of perturbative and lattice properties of non-degenerate quarks.

  6. Multi-scale Modelling of Interstitial and Vacancy Defects in bcc Metals

    International Nuclear Information System (INIS)

    Full text of publication follows: We develop a comprehensive multi-scale model for single self-interstitial atom and vacancy defects in body-centred cubic transition metals forming groups 5B (vanadium, niobium and tantalum) and 6B (chromium, molybdenum and tungsten) of the Periodic Table. The model spans the electronic, atomistic and mesoscopic scales, and describes the electronic structure, interatomic interactions, and thermally activated mobility of defects. Density-functional calculations show that in all the non-magnetic bee metals the axially-symmetric 111 self-interstitial atom configuration has the lowest formation energy. In chromium the difference between the energies of the 111 and the 110 self-interstitial configurations is very small, making the two structures almost degenerate. Local densities of states for the atoms forming the core of the 111 crowdion configurations exhibit systematic widening of the local d-band and an upward shift of the anti-bonding peak in empty states. Using the information provided by electronic structure calculations, we derive a family of the Finnis-Sinclair-type interatomic potentials for vanadium, niobium, tantalum, molybdenum and tungsten. Using these potentials, we perform molecular dynamics simulations of thermally activated migration of self-interstitial atom defects in tungsten, and compare the results with the earlier studies of thermal migration of self-interstitial atom defects in vanadium. We rationalize the results of simulations using analytical solutions of the multi-string Frenkel-Kontorova model describing non-linear elastic interactions between a self-interstitial defect and phonon excitations. We find that the discreteness of the crystal lattice plays a dominant part in the picture of mobility of defects. We are also able to explain the origin of the non-Arrhenius diffusion of crowdions observed at elevated temperatures. (authors)

  7. Large intervals in the clone lattice

    OpenAIRE

    Goldstern, Martin; Shelah, Saharon

    2002-01-01

    We give three examples of large intervals in the lattice of (local) clones on an infinite set X, by exhibiting clones C_1, C_2, C_3 such that: (1) the interval [C_1, O] in the lattice of local clones is (as a lattice) isomorphic to {0,1,2, ...} under the divisibility relation, (2) the interval [C_2, O] in the lattice of local clones is isomorphic to the congruence lattice of an arbitrary semilattice, (3) the interval [C_3, O] in the lattice of all clones is isomorphic to the lattice of all fi...

  8. Lattice dislocation in Si nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Omar, M.S., E-mail: dr_m_s_omar@yahoo.co [Department of Physics, College of Science, University of Salahaddin, Arbil, Iraqi Kurdistan (Iraq); Taha, H.T. [Department of Physics, College of Science, University of Salahaddin, Arbil, Iraqi Kurdistan (Iraq)

    2009-12-15

    Modified formulas were used to calculate lattice thermal expansion, specific heat and Bulk modulus for Si nanowires with diameters of 115, 56, 37 and 22 nm. From these values and Gruneisen parameter taken from reference, mean lattice volumes were found to be as 20.03 A{sup 3} for the bulk and 23.63, 29.91, 34.69 and 40.46 A{sup 3} for Si nanowire diameters mentioned above, respectively. Their mean bonding length was calculated to be as 0.235 nm for the bulk and 0.248, 0.269, 0.282 and 0.297 nm for the nanowires diameter mentioned above, respectively. By dividing the nanowires diameter on the mean bonding length, number of layers per each nanowire size was found to be as 230, 104, 65 and 37 for the diameters mentioned above, respectively. Lattice dislocations in 22 nm diameter wire were found to be from 0.00324 nm for the 1st central lattice to 0.2579 nm for the last surface lattice. Such dislocation was smaller for larger wire diameters. Dislocation concentration found to change in Si nanowires according to the proportionalities of surface thickness to nanowire radius ratios.

  9. Lattice magnetic analog of branched polymers, lattice animals and percolation

    OpenAIRE

    González, A E

    1985-01-01

    It is shown that the n = 0 limit of a magnetic system consisting of nq-component spins on a lattice, interacting with multibody forces and with an external magnetic field coupled to the first q components, gives us a correspondence with a system of branched polymers in a good solvent For certain specific values of the fugacities, a lattice animal point and a « quasi-percolation » point (in which only the exponents αP and νP can be extracted) are obtained.

  10. Kaon fluctuations from lattice QCD

    CERN Document Server

    Noronha-Hostler, Jacquelyn; Gunther, Jana; Parotto, Paolo; Pasztor, Attila; Vazquez, Israel Portillo; Ratti, Claudia

    2016-01-01

    We show that it is possible to isolate a set of kaon fluctuations in lattice QCD. By means of the Hadron Resonance Gas (HRG) model, we calculate the actual kaon second-to-first fluctuation ratio, which receives contribution from primordial kaons and resonance decays, and show that it is very close to the one obtained for primordial kaons in the Boltzmann approximation. The latter only involves the strangeness and electric charge chemical potentials, which are functions of $T$ and $\\mu_B$ due to the experimental constraint on strangeness and electric charge, and can therefore be calculated on the lattice. This provides an unambiguous method to extract the kaon freeze-out temperature, by comparing the lattice results to the experimental values for the corresponding fluctuations.

  11. Algebraic Lattices in QFT Renormalization

    Science.gov (United States)

    Borinsky, Michael

    2016-07-01

    The structure of overlapping subdivergences, which appear in the perturbative expansions of quantum field theory, is analyzed using algebraic lattice theory. It is shown that for specific QFTs the sets of subdivergences of Feynman diagrams form algebraic lattices. This class of QFTs includes the standard model. In kinematic renormalization schemes, in which tadpole diagrams vanish, these lattices are semimodular. This implies that the Hopf algebra of Feynman diagrams is graded by the coradical degree or equivalently that every maximal forest has the same length in the scope of BPHZ renormalization. As an application of this framework, a formula for the counter terms in zero-dimensional QFT is given together with some examples of the enumeration of primitive or skeleton diagrams.

  12. Phonons dispersions in auxetic lattices

    Energy Technology Data Exchange (ETDEWEB)

    Sparavigna, A [Dipartimento di Fisica, Politecnico di Torino, C.so Duca degli Abruzzi 24, Turin (Italy)

    2007-12-15

    The modes of vibrations in auxetic structures are studied, with models where the two-dimensional lattice is represented by a planar mesh with rod-like particles connected by strings. An auxetic membrane can be obtained modifying a honeycomb one, according to a model proposed by Evans et al. in 1991 and used to explain a negative elastic Poisson's ratio. This property means that auxetic materials have a lateral extension, instead to shrink, when they are stretched. The models here proposed with rod-like particles inserted in the structure have interesting behaviour of acoustic and rotational branches of phonon dispersions. Complete bandgaps of vibrations can be obtained for a proper choice of lattice coupling parameters and distribution of masses in the unit cell of the lattice.

  13. Algebraic Lattices in QFT Renormalization

    Science.gov (United States)

    Borinsky, Michael

    2016-04-01

    The structure of overlapping subdivergences, which appear in the perturbative expansions of quantum field theory, is analyzed using algebraic lattice theory. It is shown that for specific QFTs the sets of subdivergences of Feynman diagrams form algebraic lattices. This class of QFTs includes the standard model. In kinematic renormalization schemes, in which tadpole diagrams vanish, these lattices are semimodular. This implies that the Hopf algebra of Feynman diagrams is graded by the coradical degree or equivalently that every maximal forest has the same length in the scope of BPHZ renormalization. As an application of this framework, a formula for the counter terms in zero-dimensional QFT is given together with some examples of the enumeration of primitive or skeleton diagrams.

  14. Lattice QCD for nuclear physics

    CERN Document Server

    Meyer, Harvey

    2015-01-01

    With ever increasing computational resources and improvements in algorithms, new opportunities are emerging for lattice gauge theory to address key questions in strongly interacting systems, such as nuclear matter. Calculations today use dynamical gauge-field ensembles with degenerate light up/down quarks and the strange quark and it is possible now to consider including charm-quark degrees of freedom in the QCD vacuum. Pion masses and other sources of systematic error, such as finite-volume and discretization effects, are beginning to be quantified systematically. Altogether, an era of precision calculation has begun, and many new observables will be calculated at the new computational facilities.  The aim of this set of lectures is to provide graduate students with a grounding in the application of lattice gauge theory methods to strongly interacting systems, and in particular to nuclear physics.  A wide variety of topics are covered, including continuum field theory, lattice discretizations, hadron spect...

  15. Nuclear Reactions from Lattice QCD

    CERN Document Server

    Briceño, Raúl A; Luu, Thomas C

    2014-01-01

    One of the overarching goals of nuclear physics is to rigorously compute properties of hadronic systems directly from the fundamental theory of strong interactions, Quantum Chromodynamics (QCD). In particular, the hope is to perform reliable calculations of nuclear reactions which will impact our understanding of environments that occur during big bang nucleosynthesis, the evolution of stars and supernovae, and within nuclear reactors and high energy/density facilities. Such calculations, being truly ab initio, would include all two-nucleon and three- nucleon (and higher) interactions in a consistent manner. Currently, lattice QCD provides the only reliable option for performing calculations of some of the low- energy hadronic observables. With the aim of bridging the gap between lattice QCD and nuclear many-body physics, the Institute for Nuclear Theory held a workshop on Nuclear Reactions from Lattice QCD on March 2013. In this review article, we report on the topics discussed in this workshop and the path ...

  16. Quantum Gravity on the Lattice

    CERN Document Server

    Hamber, Herbert W

    2009-01-01

    I review the lattice approach to quantum gravity, and how it relates to the non-trivial ultraviolet fixed point scenario of the continuum theory. After a brief introduction covering the general problem of ultraviolet divergences in gravity and other non-renormalizable theories, I cover the general methods and goals of the lattice approach. An underlying theme is an attempt at establishing connections between the continuum renormalization group results, which are mainly based on diagrammatic perturbation theory, and the recent lattice results, which should apply to the strong gravity regime and are inherently non-perturbative. A second theme in this review is the ever-present natural correspondence between infrared methods of strongly coupled non-abelian gauge theories on the one hand, and the low energy approach to quantum gravity based on the renormalization group and universality of critical behavior on the other. Towards the end of the review I discuss possible observational consequences of path integral q...

  17. Algebraic lattices in QFT renormalization

    CERN Document Server

    Borinsky, Michael

    2015-01-01

    The structure of overlapping subdivergences, which appear in the perturbative expansions of quantum field theory, is analyzed using algebraic lattice theory. It is shown that for specific QFTs the sets of subdivergences of Feynman diagrams form algebraic lattices. This class of QFTs includes the Standard model. In kinematic renormalization schemes, in which tadpole diagrams vanish, the lattices are semimodular. This implies that the Hopf algebra of Feynman diagrams is graded by the coradical degree or equivalently that every maximal forest has the same length in the scope of BPHZ renormalization. As an application of this framework a formula for the counter terms in zero-dimensional QFT is given together with some examples of the enumeration of primitive or skeleton diagrams.

  18. Giant tunneling magnetoresistance up to 410% at room temperature in fully epitaxial Co/MgO/Co magnetic tunnel junctions with bcc Co(001) electrodes

    International Nuclear Information System (INIS)

    Fully epitaxial Co(001)/MgO(001)/Co(001) magnetic tunnel junctions (MTJs) with metastable bcc Co(001) electrodes were fabricated with molecular beam epitaxy. The MTJs exhibited giant magnetoresistance (MR) ratios up to 410% at room temperature, the highest value reported to date. Temperature dependence of the MR ratio was observed to be very small compared with fully epitaxial Fe/MgO/Fe and textured CoFeB/MgO/CoFeB MTJs. The MR ratio of the Co/MgO/Co MTJ showed larger bias voltage dependence than that of the epitaxial Fe/MgO/Fe MTJs, which probably reflects the band structures of bcc Co and Fe for the kparallel=0 direction

  19. Effects of PEO-PPO diblock impurities on the cubic structure of aqueous PEO-PPO-PEO pluronics micelles: fcc and bcc ordered structures in F127

    DEFF Research Database (Denmark)

    Mortensen, Kell; Pedersen, Walther Batsberg; Hvidt, S.

    2008-01-01

    We report on structural properties of PEO-PPO-PEO type of triblock block copolymers (Pluronics F127) with special emphasis on the effect of diblock PEO-PPO impurities on the ordered gel phase. Commercial F127 polymers contain as received roughly 20% PEO-PPO diblock and 80% PEO-PPO-PEO triblock...... copolymers. Aqueous solutions of F127 copolymers used as received form fee ordered micellar structure. Copolymers depleted with respect to the diblock impurity, resulting in a pure PEO-PPO-PEO triblock copolymer system, form bcc ordered micelles within the major parts of the gel phase. However, close to the...... disorder-to-order transition, the purified F 127 copolymer system also forms fcc structure, thus giving rise to a novel sequence of micellar phases: disorder-fcc-bcc. This is the phase sequence predicted theoretically for pure block copolymer melts....

  20. The effect of shear deformations on the transition onset pressure of the bcc to hcp pressure induced martensitic phase transformation in iron.

    Science.gov (United States)

    Caspersen, K.; Lew, A.; Ortiz, M.; Carter, E.

    2003-12-01

    At a pressure of approximately 13 GPa iron undergoes a martensitic phase transition from ground state ferro-magnetic bcc to a non-magnetic hcp structure. The exact transformation varies between experiments and is postulated to have a strong dependence on shear stresses during the loading process. To study this shear dependence we have developed a multi-scale model of iron, in which we employ a quantum mechanics based free energy, a kinematically compatible spinodal decomposition of phases, and a dependence on the bcc{}hcp transition path(s). Using this model we see that that the predicted transformation pressure for pure hydrostatic compression is much higher than expected, however with the inclusion of small initial shear deformations we see the predicted transformation pressure drop considerably and into the experimentally determined pressure range.

  1. Nucleon structure from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Dinter, Simon

    2012-11-13

    In this thesis we compute within lattice QCD observables related to the structure of the nucleon. One part of this thesis is concerned with moments of parton distribution functions (PDFs). Those moments are essential elements for the understanding of nucleon structure and can be extracted from a global analysis of deep inelastic scattering experiments. On the theoretical side they can be computed non-perturbatively by means of lattice QCD. However, since the time lattice calculations of moments of PDFs are available, there is a tension between these lattice calculations and the results from a global analysis of experimental data. We examine whether systematic effects are responsible for this tension, and study particularly intensively the effects of excited states by a dedicated high precision computation. Moreover, we carry out a first computation with four dynamical flavors. Another aspect of this thesis is a feasibility study of a lattice QCD computation of the scalar quark content of the nucleon, which is an important element in the cross-section of a heavy particle with the nucleon mediated by a scalar particle (e.g. Higgs particle) and can therefore have an impact on Dark Matter searches. Existing lattice QCD calculations of this quantity usually have a large error and thus a low significance for phenomenological applications. We use a variance-reduction technique for quark-disconnected diagrams to obtain a precise result. Furthermore, we introduce a new stochastic method for the calculation of connected 3-point correlation functions, which are needed to compute nucleon structure observables, as an alternative to the usual sequential propagator method. In an explorative study we check whether this new method is competitive to the standard one. We use Wilson twisted mass fermions at maximal twist in all our calculations, such that all observables considered here have only O(a{sup 2}) discretization effects.

  2. Nucleon structure from lattice QCD

    International Nuclear Information System (INIS)

    In this thesis we compute within lattice QCD observables related to the structure of the nucleon. One part of this thesis is concerned with moments of parton distribution functions (PDFs). Those moments are essential elements for the understanding of nucleon structure and can be extracted from a global analysis of deep inelastic scattering experiments. On the theoretical side they can be computed non-perturbatively by means of lattice QCD. However, since the time lattice calculations of moments of PDFs are available, there is a tension between these lattice calculations and the results from a global analysis of experimental data. We examine whether systematic effects are responsible for this tension, and study particularly intensively the effects of excited states by a dedicated high precision computation. Moreover, we carry out a first computation with four dynamical flavors. Another aspect of this thesis is a feasibility study of a lattice QCD computation of the scalar quark content of the nucleon, which is an important element in the cross-section of a heavy particle with the nucleon mediated by a scalar particle (e.g. Higgs particle) and can therefore have an impact on Dark Matter searches. Existing lattice QCD calculations of this quantity usually have a large error and thus a low significance for phenomenological applications. We use a variance-reduction technique for quark-disconnected diagrams to obtain a precise result. Furthermore, we introduce a new stochastic method for the calculation of connected 3-point correlation functions, which are needed to compute nucleon structure observables, as an alternative to the usual sequential propagator method. In an explorative study we check whether this new method is competitive to the standard one. We use Wilson twisted mass fermions at maximal twist in all our calculations, such that all observables considered here have only O(a2) discretization effects.

  3. Chiral symmetry on the lattice

    International Nuclear Information System (INIS)

    The author reviews some of the difficulties associated with chiral symmetry in the context of a lattice regulator. The author discusses the structure of Wilson Fermions when the hopping parameter is in the vicinity of its critical value. Here one flavor contrasts sharply with the case of more, where a residual chiral symmetry survives anomalies. The author briefly discusses the surface mode approach, the use of mirror Fermions to cancel anomalies, and finally speculates on the problems with lattice versions of the standard model

  4. Hadronic structure from the lattice

    International Nuclear Information System (INIS)

    In recent years the investigation of hadron structure using lattice techniques has attracted growing attention. The computation of several important quantities has become feasible. Furthermore, theoretical developments as well as progress in algorithms and an increase in computing resources have contributed to a significantly improved control of systematic errors. In this article we give an overview on the work that has been carried out in the framework of the Hadron Physics I3 (I3HP) network ''Computational (lattice) hadron physics''. Here we not restrict ourselves to spin physics but focus on results for nucleon spectrum and structure from the QCDSF collaboration. (orig.)

  5. Machines for lattice gauge theory

    Energy Technology Data Exchange (ETDEWEB)

    Mackenzie, P.B.

    1989-05-01

    The most promising approach to the solution of the theory of strong interactions is large scale numerical simulation using the techniques of lattice gauge theory. At the present time, computing requirements for convincing calculations of the properties of hadrons exceed the capabilities of even the most powerful commercial supercomputers. This has led to the development of massively parallel computers dedicated to lattice gauge theory. This talk will discuss the computing requirements behind these machines, and general features of the components and architectures of the half dozen major projects now in existence. 20 refs., 1 fig.

  6. Machines for lattice gauge theory

    International Nuclear Information System (INIS)

    The most promising approach to the solution of the theory of strong interactions is large scale numerical simulation using the techniques of lattice gauge theory. At the present time, computing requirements for convincing calculations of the properties of hadrons exceed the capabilities of even the most powerful commercial supercomputers. This has led to the development of massively parallel computers dedicated to lattice gauge theory. This talk will discuss the computing requirements behind these machines, and general features of the components and architectures of the half dozen major projects now in existence. 20 refs., 1 fig

  7. Unconventional superconductivity in honeycomb lattice

    Directory of Open Access Journals (Sweden)

    P Sahebsara

    2013-03-01

    Full Text Available   ‎ The possibility of symmetrical s-wave superconductivity in the honeycomb lattice is studied within a strongly correlated regime, using the Hubbard model. The superconducting order parameter is defined by introducing the Green function, which is obtained by calculating the density of the electrons ‎ . In this study showed that the superconducting order parameter appears in doping interval between 0 and 0.5, and x=0.25 is the optimum doping for the s-wave superconductivity in honeycomb lattice.

  8. Chiral symmetry on the lattice

    Energy Technology Data Exchange (ETDEWEB)

    Creutz, M.

    1994-11-01

    The author reviews some of the difficulties associated with chiral symmetry in the context of a lattice regulator. The author discusses the structure of Wilson Fermions when the hopping parameter is in the vicinity of its critical value. Here one flavor contrasts sharply with the case of more, where a residual chiral symmetry survives anomalies. The author briefly discusses the surface mode approach, the use of mirror Fermions to cancel anomalies, and finally speculates on the problems with lattice versions of the standard model.

  9. Graphene on graphene antidot lattices

    DEFF Research Database (Denmark)

    Gregersen, Søren Schou; Pedersen, Jesper Goor; Power, Stephen;

    2015-01-01

    Graphene bilayer systems are known to exhibit a band gap when the layer symmetry is broken by applying a perpendicular electric field. The resulting band structure resembles that of a conventional semiconductor with a parabolic dispersion. Here, we introduce a bilayer graphene heterostructure......, where single-layer graphene is placed on top of another layer of graphene with a regular lattice of antidots. We dub this class of graphene systems GOAL: graphene on graphene antidot lattice. By varying the structure geometry, band-structure engineering can be performed to obtain linearly dispersing...

  10. Nuclear Physics from Lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    William Detmold, Silas Beane, Konstantinos Orginos, Martin Savage

    2011-01-01

    We review recent progress toward establishing lattice Quantum Chromodynamics as a predictive calculational framework for nuclear physics. A survey of the current techniques that are used to extract low-energy hadronic scattering amplitudes and interactions is followed by a review of recent two-body and few-body calculations by the NPLQCD collaboration and others. An outline of the nuclear physics that is expected to be accomplished with Lattice QCD in the next decade, along with estimates of the required computational resources, is presented.

  11. Hadron Interactions from lattice QCD

    CERN Document Server

    Aoki, Sinya

    2016-01-01

    We review our strategy to study hadron interactions from lattice QCD using newly proposed potential method. We first explain our strategy in the case of nuclear potentials and its application to nuclear physics. We then discuss the origin of the repulsive core, by adding strange quarks to the system. We also explore a possibility for H-dibaryon to exist in flavor SU(3) limit of lattice QCD. We conclude the paper with an application of our strategy to investigate the maximum mass of neutron stars.

  12. Chiral Fermions on the Lattice

    CERN Document Server

    Bietenholz, Wolfgang

    2010-01-01

    In the last century the non-perturbative regularization of chiral fermions was a long-standing problem. We review how this problem was finally overcome by the formulation of a modified but exact form of chiral symmetry on the lattice. This also provides a sound definition of the topological charge of lattice gauge configurations. We illustrate a variety of applications to QCD in the p-, the epsilon- and the delta-regime, where simulation results can now be related to Random Matrix Theory and Chiral Perturbation Theory. The latter contains Low Energy Constants as free parameters, and we comment on their evaluation from first principles of QCD.

  13. Grain size engineering of bcc refractory metals: Top-down and bottom-up-Application to tungsten

    International Nuclear Information System (INIS)

    We have used two general methodologies for the production of ultrafine grained (UFG) and nanocrystalline (NC) tungsten (W) metal samples: top-down and bottom-up. In the first, Equal channel angular extrusion (ECAE), coupled with warm rolling has been used to fabricate UFG W, and high pressure torsion (HPT) was used to fabricate NC W. We demonstrate an abrupt shift in the deformation mechanism, particularly under dynamic compressive loading, in UFG and NC W. This novel deformation mechanism, a dramatic transition from a uniform deformation mode to that of localized shearing, is shared by other UFG and NC body-centerd cubic (BCC) metals. We have also conducted a series of bottom-up experiments to consolidate powdered UFG W precursors into solid bodies. The bottom-up approach relies on rapid, high-temperature consolidation, specifically designed for UFG and NC W powders. The mechanical property results from the top-down UFG and NC W were used as minimum property benchmarks to guide and design the experimental protocols and parameters for use in the bottom-up procedures. Preliminary results, showing rapid grain growth during the consolidation cycle, did not achieve full density in the W samples. Further development of high-purity W nanopowders and appropriate grain-growth inhibitors (e.g., Zener pinning) will be required to successfully produce bulk-sized UFG and NC W samples

  14. Formation of Superlattices of Gold Nanoparticles Using Ostwald Ripening in Emulsions: Transition from fcc to bcc Structure.

    Science.gov (United States)

    Schmitt, Julien; Hajiw, Stéphanie; Lecchi, Amélie; Degrouard, Jéril; Salonen, Anniina; Impéror-Clerc, Marianne; Pansu, Brigitte

    2016-06-30

    An efficient method to form 3D superlattices of gold nanoparticles inside oil emulsion droplets is presented. We demonstrate that this method relies on Ostwald ripening, a well-known phenomenon occurring during the aging of emulsions. The key point is that the nanoparticle concentration inside the smaller droplets is increasing very slowly with time, thus inducing the crystallization of the nanoparticles into superlattices. Using oil-in-water emulsions doped with hydrophobic gold nanoparticles, we demonstrate that this method is efficient for different types of oils (toluene, cyclohexane, dodecane, and hexadecane). 3D superlattices of the nanoparticles are obtained, with dimensions reaching a hundred nanometers. The kinetics of the crystallization depends on the solubility of the oil in water but also on the initial concentration of the gold nanoparticles in oil. This method also provides an innovative way to obtain the complete phase diagram of nanoparticle suspensions with concentration. Indeed, during this slow crystallization process, a transition from a disordered suspension to a fcc structure is observed, followed by a transition toward a bcc structure. This evolution with time provides key results to understand the role played by the ligands located at the surface of the nanoparticles in order to control the type of superlattices which are formed. PMID:27267312

  15. Positron studies of interaction between yttrium atoms and vacancies in bcc iron with relevance for ODS nanoparticles formation

    Energy Technology Data Exchange (ETDEWEB)

    He, C.W., E-mail: chenwei.he@cnrs-orleans.fr [CNRS, CEMHTI UPR3079, Univ. Orléans, F-45071 Orléans (France); Barthe, M.F.; Desgardin, P. [CNRS, CEMHTI UPR3079, Univ. Orléans, F-45071 Orléans (France); Akhmadaliev, S. [Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, BautznerLandstr. 400, D-01328 Dresden (Germany); Behar, M. [Instituto de Fisica, Av. Bento Gonçalves 9500, Agronomia, Porto Alegre (Brazil); Jomard, F. [GEMac, Univ. Versailles, 45 avenue des Etats Unis, 78035 Versailles cedex (France)

    2014-12-15

    The very high calculated binding energy of vacancy (V)–Y{sub sub} (1.45 eV) in Fe makes it be one possible earliest formation stage of (Y, Ti, O) nanoclusters in ODS alloy. Our direct slow positrons annihilation observations are used to valid the interaction between V and Y. The pure bcc iron samples have been implanted by 1.2 MeV Y ions at three fluences from 1 × 10{sup 14} to 3 × 10{sup 15} cm{sup −2}. Vacancy clusters are observed for all these three fluences. Their size and concentration decrease with Y concentration measured by using SIMS. Two hypotheses are proposed to explain the results, including the formation of complexes V{sub m}–Y{sub n} and/or of precipitates Y{sub m}–X{sub n} (X = Y, O, etc.). In addition, vacancy clusters are detected deeper than predicted by SRIM calculation due to, at least for a part, channelling which is confirmed by Marlowe calculation and SIMS measurements.

  16. The effect of hydrogen atoms on the screw dislocation mobility in bcc iron: A first-principles study

    International Nuclear Information System (INIS)

    We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited temperature range. The interaction energy between a screw dislocation and hydrogen atoms is calculated for various hydrogen positions and dislocation configurations with careful estimations of the finite-size effects, and the strongest binding energy of a hydrogen atom to the stable screw dislocation configuration is estimated to be 256 ± 32 meV. These results are incorporated into a line tension model of a curved dislocation line to elucidate the effect of hydrogen on the dislocation migration process. Both the softening and hardening effect of hydrogen, caused by the reduction of kink nucleation enthalpy and kink trapping, respectively, are evaluated. A clear transition between softening and hardening behavior at the lower critical temperature is predicted, which is in qualitative agreement with experimental observation

  17. Interaction of a screw dislocation with Cu-precipitates, nanovoids and Cu–vacancy clusters in BCC iron

    International Nuclear Information System (INIS)

    In a previous work we studied the interaction of a ½〈1 1 1〉{1 1 0} edge dislocation with Cu-rich precipitates containing also vacancies and Ni, thereby mimicking precipitates known to form in RPV steels. Here, we extend the study and consider the interaction of the Cu-rich precipitates with ½〈1 1 1〉 screw dislocations, known to govern the slip in BCC metals and alloys below room temperature. The results show that three different mechanisms take place upon interaction of a screw dislocation with pure Cu precipitates, nanovoids and Cu–vacancy clusters. Pure Cu precipitates are always sheared, while in the reaction with nanovoids local climb, especially at high temperature, is also observed. The interaction mechanisms studied at various temperatures reveal that the penetration of the screw dislocation into Cu–vacancy clusters leads to absorption of the majority of the vacancies on the dislocation line, with the consequent formation of a helical turn. The removal of the helical turn, even a very small one, from the dislocation line requires as high stress as for the passage through a row of nanovoids of comparable size.

  18. A molecular dynamics study of grain boundary free energies, migration mechanisms and mobilities in a bcc Fe–20Cr alloy

    International Nuclear Information System (INIS)

    Curvature driven migration of a series of 〈1 1 0〉 tilt grain boundaries in a bcc Fe–20Cr alloy is simulated using molecular dynamics to investigate the relationship between the atomic migration mechanism and mobility at medium to high temperatures. The boundaries studied include low angle boundaries (LAGB), high angle boundaries (HAGB) and singular boundaries, such as coherent twins. The steady-state boundary shape and curvature are compared with a simple analytical model which incorporates the dependence of absolute mobility and free energy on boundary inclination. The comparison indicates that the 109.5° (11¯2) Σ3 coherent twin boundary will have relatively low energy but high mobility. This result is attributed to a particularly effective repeated shuffle mechanism which occurs on the twinning plane. Two other migration mechanisms are observed, one involving the motion of 〈1 1 1〉 glissile dislocations in LAGB and the other involving uncorrelated atomic shuffles in HAGB, sometimes associated with interfacial steps.

  19. Fractal-like behaviour of the BCC/FCC phase separation in the iron-gold alloys.

    Science.gov (United States)

    Błachowski, A; Ruebenbauer, K; Rakowska, A; Kac, S

    2010-03-01

    Iron-gold alloys with compositions Fe(70)Au(30) and Fe(50)Au(50) were prepared by arc melting. The alloys were investigated by means of the high-resolution scanning electron microscopy (SEM-FEG) in the as-cast state and upon annealing in two steps, i.e. at 250 degrees C for 24 h and subsequently at 500 degrees C for 48 h. The alloys were composed of two phases, i.e. a BCC phase rich in iron and a FCC phase rich in gold. The single-phase regions have equivalent diameter of about 50 nm. SEM images show self-similar structure for the spatial distribution of the above phases on scales ranging from about 1 mm till about 100 nm. The roughness of the images has been used to estimate a fractal dimension of the phase mixture. For larger scales of the as-cast samples one finds fractal dimension of about 1.7 for Fe(70)Au(30) composition, i.e. very close to the dimension of typical diffusion limited aggregation (DLA) fractals. For annealed samples, dimension 1.1 was found. PMID:20500404

  20. First-principles study of the relaxation and energy of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces

    International Nuclear Information System (INIS)

    Relaxations and surface energies of bcc-Fe, fcc-Fe and AISI-304 stainless steel surfaces are investigated by using first-principles total energy calculations. The low-index surfaces (1 0 0), (1 1 0), and (1 1 1) are optimized with respect to the atomic coordinates. The calculations are performed within the density functional framework using the projector augmented plane wave (PAW) method. The structural property, surface relaxations and surface energies of bcc-Fe agree well with experimental data from previous computational studies. For bcc-Fe, the order of surface relaxations and surface energies is (1 1 0) < (1 0 0) < (1 1 1). The orders of surface relaxations and energies for fcc-Fe and AISI-304 stainless steel are (1 1 1) < (1 0 0) < (1 1 0) and (1 0 0) < (1 1 1) < (1 1 0), respectively. The surface energies of AISI-304 stainless steel achieved in this study provide a good basis for future experimental application.

  1. Effects of additive Pd on the structures and electrochemical hydrogen storage properties of Mg67Co33-based composites or alloys with BCC phase

    International Nuclear Information System (INIS)

    Highlights: • Additive Pd in Mg67Co33 benefits to form a ternary BCC alloy. • Introducing 5.0 at.% Pd in Mg67Co33 lifts the initial discharge capacity from 10 mAh/g to maximum 530 mAh/g. • Exchange current density was increased due to the homogeneously dispersed Pd. • Additive Pd slightly enhances the hydrogen diffusion coefficient of Mg-Co-Pd composites or alloys. - Abstract: Mg67Co33 and Mg67Co33-Pd composites/alloys prepared by ball milling for 120 h possess nano-crystalline with body-centered cubic (BCC) structure, which was verified by high resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED) analyses. The introduced 5.0 at.% Pd significantly lifts the initial discharge capacity from 10 mAh g-1 of Mg67Co33 to maximum 530 mAh g-1. Pd also drives the Mg67Co33-Pd composite forming a full BCC alloy during ball milling. The distribution of Pd gradually becomes homogeneous with the augmentation of the ball milling time according to the analyses by scanning electron microscopy-energy dispersive spectrometer (SEM-EDS). Exchange current density increased with the milling time and can be ascribed to the homogeneously dispersion of Pd over the surface. The introduced Pd also enhances the hydrogen diffusion coefficient of the Mg67Co33-Pd composites/alloys

  2. Thermal-hydraulic study of fixed bed nuclear reactor (FBNR), in FCC, BCC and pseudo-random configurations of the core through CFD method

    International Nuclear Information System (INIS)

    The study of thermal-hydraulic performance of a fixed bed nuclear reactor (FBNR) core and the effect of the porosity was studied by the CFD method with 'SolidWorks' software. The representative sections of three different packed beds arrangements were analyzed: face-centered cubic (FCC), body-centered cubic (BCC), and a pseudo-random, with values of porosity of 0.28, 0.33 and 0.53 respectively. The minimum coolant flow required to avoid the phase change for each one of the configurations was determined. The results show that the heat transfer rate increases when the porosity value decreases, and consequently the minimum coolant flow in each configuration. The results of minimum coolant flow were: 728.51 kg/s for the FCC structure, 372.72 kg/s for the BCC, and 304.96 kg/s for the pseudo-random. Meanwhile, the heat transfer coefficients in each packed bed were 6480 W/m2*K, 3718 W/m2*K and 3042 W/m2*K respectively. Finally the pressure drop was calculated, and the results were 0.588 MPa for FCC configuration, 0.033 MPa for BCC and 0.017 MPa for the pseudo-random one. This means that with a higher porosity, the fluid can circulate easier because there are fewer obstacles to cross, so there are fewer energy losses. (authors)

  3. Comparing the strength of f.c.c. and b.c.c. sub-micrometer pillars: Compression experiments and dislocation dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Greer, Julia R. [Department of Materials Science, California Institute of Technology, Pasadena, CA 91125-8100 (United States)], E-mail: jrgreer@caltech.edu; Weinberger, Christopher R.; Cai, Wei [Department of Mechanical Engineering, Stanford University, Stanford, CA 94305-4040 (United States)

    2008-10-15

    We compare mechanical strength of f.c.c. gold and b.c.c. molybdenum single crystal pillars of sub-micrometer diameter in uniaxial compression tests. Both crystals show an increase of flow stress with decreasing diameter, but the change is more pronounced in Au than in Mo. The ratio between the observed maximum flow stress and the theoretical strength is much larger in Au pillars than in Mo pillars. Dislocation dynamics simulations also reveal different dislocation behavior in these two metals. While in a f.c.c. crystal a dislocation loop nucleated from the surface simply moves on its glide plane and exits the pillar, in a b.c.c. crystal it can generate multiple new dislocations due to the ease of screw dislocations to change slip planes. We postulate that this difference in dislocation behavior is the fundamental reason for the observed difference in the plastic deformation behavior of f.c.c. and b.c.c. pillars.

  4. Lattice-adaptive kinetic Monte-Carlo (LA-KMC) for simulating solute segregation/depletion at interfaces

    International Nuclear Information System (INIS)

    Full text of publication follows. We propose a novel approach for simulating, with atomistic kinetic Monte Carlo (KMC), the segregation or depletion of solute atoms at interfaces, via transport by vacancies. Differently from classical lattice KMC, no assumption is made regarding the crystallographic structure. The model can thus potentially be applied to any type of interfaces, e.g. grain boundaries. Fully off-lattice KMC models were already proposed in the literature, but are rather demanding in CPU time, mainly because of the necessity to perform static relaxation several times at every step of the simulation, and to calculate migration energies between different metastable states. In our LA-KMC model, we aim at performing static relaxation only once per step at the most, and define possible transitions to other metastable states following a generic predefined procedure. The corresponding migration energies can then be calculated using artificial neural networks, trained to predict them as a function of a full description of the local atomic environment, in term of both the exact location in space of atoms and in term of their chemical nature. Our model is thus a compromise between fully off-lattice and fully on-lattice models: (a) The description of the system is not bound to strict assumptions, but is readapted automatically performing the minimum required amount of static relaxation; (b) The procedure to define transition events is not guaranteed to find all important transitions, and is thereby potentially disregarding some mechanisms of system evolution. This shortcoming is in fact classical to non-fully off-lattice models, but is in our case limited thanks to the application of relaxation at every step; (c) Computing time is largely reduced thanks to the use of neural network to calculate the migration energies. In this presentation, we show the premises of this novel approach, in the case of grain-boundaries for bcc Fe-Cr alloys. (authors)

  5. Modular equations and lattice sums

    OpenAIRE

    Rogers, Mathew; Yuttanan, Boonrod

    2010-01-01

    We highlight modular equations discovered by Somos and Ramanujan, and use them to prove new relations between lattice sums and hypergeometric functions. We also discuss progress towards solving Boyd's Mahler measure conjectures, and we conjecture a new formula for $L(E,2)$ of conductor 17 elliptic curves.

  6. Method of manufacturing support lattice

    International Nuclear Information System (INIS)

    The present invention concerns a method of manufacturing a support lattice for a reactor fuel assembly. A plurality of strip-like plates each having recesses formed at a predetermined longitudinal distance from the lateral end toward the lateral center intersect each other with the recesses being engaged to each other to assemble into a lattice-like configuration. Protrusions each extended from the lateral end faces are formed to the upper and the lower portions on the intersection for each of the strip-like plates and a window having a protrusion extended in the lateral direction is disposed in the central portion. Laser beams are condensed by a condenser lens so that the center line thereof agrees with the intersecting line of the strip-like plates. The condensed beams are irradiated vertically to the surface of the strip-like plates in the intermediate portion, to easily elevate temperature locally in the intermediate portion. Thus, a plurality of portions to be welded on the intersecting line of the support lattice can be welded all at once, to shorten the production step for the support lattices. (I.N.)

  7. Confinement and lattice gauge theory

    International Nuclear Information System (INIS)

    The motivation for formulating gauge theories on a lattice to study non-perturbative phenomena is reviewed, and recent progress supporting the compatibility of asymptotic freedom and quark confinement in the standard SU(3) Yang-Mills theory of the strong interaction is discussed

  8. Nucleon structure using lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Alexandrou, C.; Kallidonis, C. [Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; The Cyprus Institute, Nicosia (Cyprus). Computational-Based Science and technology Research Center; Constantinou, M.; Hatziyiannakou, K. [Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Drach, V. [DESY Zeuthen (Germany). John von Neumann-Institut fuer Computing NIC; Jansen, K. [DESY Zeuthen (Germany). John von Neumann-Institut fuer Computing NIC; Cyprus Univ., Nicosia (Cyprus). Dept. of Physics; Koutsou, G.; Vaquero, A. [The Cyprus Institute, Nicosia (Cyprus). Computational-Based Science and technology Research Center; Leontiou, T. [Frederick Univ, Nicosia (Cyprus). General Dept.

    2013-03-15

    A review of recent nucleon structure calculations within lattice QCD is presented. The nucleon excited states, the axial charge, the isovector momentum fraction and helicity distribution are discussed, assessing the methods applied for their study, including approaches to evaluate the disconnected contributions. Results on the spin carried by the quarks in the nucleon are also presented.

  9. Differential geometry of group lattices

    International Nuclear Information System (INIS)

    In a series of publications we developed ''differential geometry'' on discrete sets based on concepts of noncommutative geometry. In particular, it turned out that first-order differential calculi (over the algebra of functions) on a discrete set are in bijective correspondence with digraph structures where the vertices are given by the elements of the set. A particular class of digraphs are Cayley graphs, also known as group lattices. They are determined by a discrete group G and a finite subset S. There is a distinguished subclass of ''bicovariant'' Cayley graphs with the property ad(S)S subset of S. We explore the properties of differential calculi which arise from Cayley graphs via the above correspondence. The first-order calculi extend to higher orders and then allow us to introduce further differential geometric structures. Furthermore, we explore the properties of ''discrete'' vector fields which describe deterministic flows on group lattices. A Lie derivative with respect to a discrete vector field and an inner product with forms is defined. The Lie-Cartan identity then holds on all forms for a certain subclass of discrete vector fields. We develop elements of gauge theory and construct an analog of the lattice gauge theory (Yang-Mills) action on an arbitrary group lattice. Also linear connections are considered and a simple geometric interpretation of the torsion is established. By taking a quotient with respect to some subgroup of the discrete group, generalized differential calculi associated with so-called Schreier diagrams are obtained

  10. Nuclear Lattice Simulations with EFT

    International Nuclear Information System (INIS)

    This proceedings article is a summary of results from work done in collaboration with Bugra Borasoy and Thomas Schaefer. We study nuclear and neutron matter by combining chiral effective field theory with non-perturbative lattice methods. We present results for hot neutron matter at temperatures 20 to 40 MeV and densities below twice nuclear matter density

  11. Fields on a random lattice

    International Nuclear Information System (INIS)

    We review the formulation of field theory and statistical mechanics on a Poissonian random lattice. Topics discussed include random geometry, the construction of field equations for arbitrary spin, the free field spectrum and the question of localization illustrated in the one dimensional case

  12. Orbital optical lattices with bosons

    Science.gov (United States)

    Kock, T.; Hippler, C.; Ewerbeck, A.; Hemmerich, A.

    2016-02-01

    This article provides a synopsis of our recent experimental work exploring Bose-Einstein condensation in metastable higher Bloch bands of optical lattices. Bipartite lattice geometries have allowed us to implement appropriate band structures, which meet three basic requirements: the existence of metastable excited states sufficiently protected from collisional band relaxation, a mechanism to excite the atoms initially prepared in the lowest band with moderate entropy increase, and the possibility of cross-dimensional tunneling dynamics, necessary to establish coherence along all lattice axes. A variety of bands can be selectively populated and a subsequent thermalization process leads to the formation of a condensate in the lowest energy state of the chosen band. As examples the 2nd, 4th and 7th bands in a bipartite square lattice are discussed. The geometry of the 2nd and 7th bands can be tuned such that two inequivalent energetically degenerate energy minima arise at the X ±-points at the edge of the 1st Brillouin zone. In this case even a small interaction energy is sufficient to lock the phase between the two condensation points such that a complex-valued chiral superfluid order parameter can emerge, which breaks time reversal symmetry. In the 4th band a condensate can be formed at the Γ-point in the center of the 1st Brillouin zone, which can be used to explore topologically protected band touching points. The new techniques to access orbital degrees of freedom in higher bands greatly extend the class of many-body scenarios that can be explored with bosons in optical lattices.

  13. On the Convergence of Monotone Lattice Matrices

    OpenAIRE

    Jing Jiang; Lan Shu; Xin’an Tian

    2013-01-01

    Since lattice matrices are useful tools in various domains like automata theory, design of switching circuits, logic of binary relations, medical diagnosis, markov chains, computer network, traffic control and so on, the study of the properties of lattice matrices is valuable. A lattice matrix A is called monotone if A is transitive or A is monotone increasing. In this paper, the convergence of monotone matrices is studied. The results obtained here develop the corresponding ones on lattice m...

  14. Counting Lattice Animals in High Dimensions

    OpenAIRE

    Luther, Sebastian; Mertens, Stephan

    2011-01-01

    We present an implementation of Redelemeier's algorithm for the enumeration of lattice animals in high dimensional lattices. The implementation is lean and fast enough to allow us to extend the existing tables of animal counts, perimeter polynomials and series expansion coefficients in $d$-dimensional hypercubic lattices for $3 \\leq d\\leq 10$. From the data we compute formulas for perimeter polynomials for lattice animals of size $n\\leq 11$ in arbitrary dimension $d$. When amended by combinat...

  15. Remarks on left-handed lattice fermions

    OpenAIRE

    Gattringer, Christof; Pak, Markus

    2007-01-01

    We study whether applying lattice projectors on a vector-like Ginsparg-Wilson Dirac operator is the only way to construct left-handed lattice fermions. Using RG transformations we derive an equation for the generating functional on the lattice, obtained by blocking from the continuum. We analyze how symmetries of the continuum theory manifest themselves in this lattice generating functional and how anomalies emerge. The formalism is applied to left-handed continuum fermions and we derive two ...

  16. Feynman diagrams and their algebraic lattices

    CERN Document Server

    Borinsky, Michael

    2015-01-01

    We present the lattice structure of Feynman diagram renormalization in physical QFTs from the viewpoint of Dyson-Schwinger-Equations and the core Hopf algebra of Feynman diagrams. The lattice structure encapsules the nestedness of diagrams. This structure can be used to give explicit expressions for the counterterms in zero-dimensional QFTs using the lattice-Moebius function. Different applications for the tadpole-free quotient, in which all appearing elements correspond to semimodular lattices, are discussed.

  17. Rootless pairs of $EE_8$-lattices

    OpenAIRE

    Griess, Jr., Robert L.; lam, Ching Hung

    2008-01-01

    We describe a classification of pairs $M, N$ of lattices isometric to $EE_8:=\\sqrt 2 E_8$ such that the lattice $M + N$ is integral and rootless and such that the dihedral group associated to them has order at most 12. It turns out that most of these pairs may be embedded in the Leech lattice. Complete proofs will appear in another article. This theory of integral lattices has connections to vertex operator algebra theory and moonshine.

  18. Lattice QCD with dynamical chirally improved quarks

    International Nuclear Information System (INIS)

    Full text: We simulate lattice QCD with two flavors of chirally improved dynamical (sea) quarks. The chirally improved lattice action allows to address some of the questions concerning chiral symmetry in lattice QCD.We discuss the status and prospects of our simulations as well as recent results. (author)

  19. Trees, Animals, and Percolation on Hyperbolic Lattices

    OpenAIRE

    Madras, Neal; Wu, C.

    2010-01-01

    We study lattice trees, lattice animals, and percolation on non-Euclidean lattices that correspond to regular tessellations of two- and three-dimensional hyperbolic space. We prove that critical exponents of these models take on their mean field values. Our methods are mainly combinatorial and geometric.

  20. Lattice QCD. A critical status report

    International Nuclear Information System (INIS)

    The substantial progress that has been achieved in lattice QCD in the last years is pointed out. I compare the simulation cost and systematic effects of several lattice QCD formulations and discuss a number of topics such as lattice spacing scaling, applications of chiral perturbation theory, non-perturbative renormalization and finite volume effects. Additionally, the importance of demonstrating universality is emphasized. (orig.)

  1. Perfect and Quasi-Perfect Lattice Actions

    CERN Document Server

    Bietenholz, W

    1998-01-01

    Perfect lattice actions are exiting with several respects: they provide new insight into conceptual questions of the lattice regularization, and quasi-perfect actions could enable a great leap forward in the non-perturbative solution of QCD. We try to transmit a flavor of them, also beyond the lattice community.

  2. Clar sextets in square graphene antidot lattices

    DEFF Research Database (Denmark)

    Petersen, Rene; Pedersen, Thomas Garm; Jauho, Antti-Pekka

    2011-01-01

    A periodic array of holes transforms graphene from a semimetal into a semiconductor with a band gap tuneable by varying the parameters of the lattice. In earlier work only hexagonal lattices have been treated. Using atomistic models we here investigate the size of the band gap of a square lattice...

  3. Spatiotemporal complexity in coupled map lattices

    International Nuclear Information System (INIS)

    Some spatiotemporal patterns of couple map lattices are presented. The chaotic kink-like motions are shown for the phase motion of the coupled circle lattices. An extension of the couple map lattice approach to Hamiltonian dynamics is briefly reported. An attempt to characterize the high-dimensional attractor by the extension of the correlation dimension is discussed. (author)

  4. The weighted lattice polynomials as aggregation functions

    OpenAIRE

    Marichal, Jean-Luc

    2006-01-01

    We define the concept of weighted lattice polynomials as lattice polynomials constructed from both variables and parameters. We provide equivalent forms of these functions in an arbitrary bounded distributive lattice. We also show that these functions include the class of discrete Sugeno integrals and that they are characterized by a remarkable median based decomposition formula.

  5. Possible lattice organs in Cretaceous Thylacocephala

    NARCIS (Netherlands)

    Lange, Sven; Schram, Frederick R.

    2002-01-01

    Structures, reminiscent of the lattice organs in thecostracan crustaceans, are described from the carapace cuticle of Cretaceous thylacocephalans. The new lattice organ like structures occur in pairs along the dorsal midline. While these have a similar outline to true lattice organs, they seem to la

  6. Review of lattice studies of resonances

    CERN Document Server

    Mohler, Daniel

    2012-01-01

    I review recent progress in extracting resonance parameters using lattice field theory, with an emphasis on determining hadron resonances from lattice quantum chromodynamics. Until recently, the \\rho-meson channel was the only one considered, while, during the last year, several resonant channels have been investigated for the first time. Recent lattice results for scattering phase shifts in resonant channels are presented.

  7. Lattice gaugefixing and other optics in lattice gauge theory

    Energy Technology Data Exchange (ETDEWEB)

    Yee, Ken

    1992-06-01

    We present results from four projects. In the first, quark and gluon propagators and effective masses and {Delta}I = 1/2 Rule operator matching coefficients are computed numerically in gaugefixed lattice QCD. In the second, the same quantities are evaluated analytically in the strong coupling, N {yields} {infinity} limit. In the third project, the Schwinger model is studied in covariant gauges, where we show that the effective electron mass varies with the gauge parameter and that longitudinal gaugefixing ambiguities affect operator product expansion coefficients (analogous to {Delta}I = 1/2 Rule matching coefficients) determined by matching gauge variant matrix elements. However, we find that matching coefficients even if shifted by the unphysical modes are {xi} invariant. In the fourth project, we show that the strong coupling parallelogram lattice Schwinger model as a different thermodynamic limit than the weak coupling continuum limit. As a function of lattice skewness angle these models span the {Delta} = {minus}1 critical line of 6-vertex models which, in turn, have been identified as c = 1 conformal field theories.

  8. Lattice gaugefixing and other optics in lattice gauge theory

    International Nuclear Information System (INIS)

    We present results from four projects. In the first, quark and gluon propagators and effective masses and ΔI = 1/2 Rule operator matching coefficients are computed numerically in gaugefixed lattice QCD. In the second, the same quantities are evaluated analytically in the strong coupling, N → ∞ limit. In the third project, the Schwinger model is studied in covariant gauges, where we show that the effective electron mass varies with the gauge parameter and that longitudinal gaugefixing ambiguities affect operator product expansion coefficients (analogous to ΔI = 1/2 Rule matching coefficients) determined by matching gauge variant matrix elements. However, we find that matching coefficients even if shifted by the unphysical modes are ξ invariant. In the fourth project, we show that the strong coupling parallelogram lattice Schwinger model as a different thermodynamic limit than the weak coupling continuum limit. As a function of lattice skewness angle these models span the Δ = -1 critical line of 6-vertex models which, in turn, have been identified as c = 1 conformal field theories

  9. The effects of rapid solidification on microstructure and hydrogen sorption properties of binary BCC Ti–V alloys

    Energy Technology Data Exchange (ETDEWEB)

    Suwarno, S., E-mail: S.Suwarno@uu.nl [Department of Materials Science and Engineering, NTNU, NO-7491, Trondheim (Norway); Solberg, J.K. [Department of Materials Science and Engineering, NTNU, NO-7491, Trondheim (Norway); Maehlen, J.P. [Institute for Energy Technology, P.O. Box 40, NO-2027, Kjeller (Norway); Krogh, B. [Statoil ASA Research Centre, Rotvoll, NO-7005, Trondheim (Norway); Yartys, V.A. [Department of Materials Science and Engineering, NTNU, NO-7491, Trondheim (Norway); Institute for Energy Technology, P.O. Box 40, NO-2027, Kjeller (Norway)

    2014-01-05

    Highlights: • Effect of quenching rate and Ti/V ratio on the phase-structural composition. • Grain size refinement in the rapidly solidified Ti–V alloys. • Hydrogen storage properties of rapidly solidified binary Ti–V. • Mechanism of phase transformations in the hydrides of the RS Ti–V alloys. -- Abstract: The main purpose of the present work was to study the effect of rapid solidification (RS) on the microstructure and hydrogen storage properties of body centred cubic (BCC) Ti rich Ti–V alloys (Ti{sub 1−x}V{sub x}, x = 0.1–0.3). Ribbons were prepared by melt spinning at spinner rotation velocities of 1000–3000 rpm. Ribbon morphology and microstructure were found to depend on the vanadium content and spinner velocity. For Ti{sub 0.8}V{sub 0.2}, the relation between the ribbon thickness and velocity can be expressed as a power law function, indicating that, during solidification of the Ti–V ribbons, heat transfer at the interface between spinner and ribbon controls the heat extraction. Temperature desorption spectroscopy (TDS) and in situ synchrotron (SR-XRD) studies of the RS alloys showed that hydrogen desorption from the RS alloy hydrides occurred at lower temperatures than from the as cast alloys. RS caused a microscale chemical element separation in the alloys, which depends on the vanadium content and the spinner velocity. In addition, ribbon recalescence was observed to cause nanoscale chemical redistribution trough spinodal decomposition. These two last features were proposed to be the reasons for the observed thermal destabilisation.

  10. Atomistic simulation of ideal shear strength, point defects, and screw dislocations in bcc transition metals: Mo as a prototype

    International Nuclear Information System (INIS)

    Using multi-ion interatomic potentials derived from first-principles generalized pseudopotential theory, we have studied ideal shear strength, point defects, and screw dislocations in the prototype bcc transition metal molybdenum (Mo). Many-body angular forces, which are important to the structural and mechanical properties of such central transition metals with partially filled d bands, are accounted for in the present theory through explicit three- and four-ion potentials. For the ideal shear strength of Mo, our computed results agree well with those predicted by full electronic-structure calculations. For point defects in Mo, our calculated vacancy-formation and activation energies are in excellent agreement with experimental results. The energetics of six self-interstitial configurations have also been investigated. The left-angle 110 right-angle split dumbbell interstitial is found to have the lowest formation energy, in agreement with the configuration found by x-ray diffuse scattering measurements. In ascending order, the sequence of energetically stable interstitials is predicted to be left-angle 110 right-angle split dumbbell, crowdion, left-angle 111 right-angle split dumbbell, tetrahedral site, left-angle 001 right-angle split dumbbell, and octahedral site. In addition, the migration paths for the left-angle 110 right-angle dumbbell self-interstitial have been studied. The migration energies are found to be 3 endash 15 times higher than previous theoretical estimates obtained using simple radial-force Finnis-Sinclair potentials. Finally, the atomic structure and energetics of left-angle 111 right-angle screw dislocations in Mo have been investigated. We have found that the so-called open-quote open-quote easy close-quote close-quote core configuration has a lower formation energy than the open-quote open-quote hard close-quote close-quote one, consistent with previous theoretical studies. (Abstract Truncated)

  11. Microstructural Characterization of Dislocation Networks During Harper-Dorn Creep of fcc, bcc, and hcp Metals and Alloys

    Energy Technology Data Exchange (ETDEWEB)

    Przystupa, Marek A.

    2007-12-13

    Harper-Dorn (H-D) creep is observed in metals and geological materials exposed to very low stresses at temperatures close to the melting point. It is one of several types of creep processes wherein the steady-state strain rate is proportional to the applied stress, Nabarro-Herring creep and Coble creep being two other important processes. H-D creep can be somewhat insidious because the creep rates are much larger than those expected for Nabarro-Herring or Coble creep. Since the working conditions of structural components of power plants and propulsion systems, as well as the motion of the earth’s mantle all involve very low stresses, an understanding of the factors controlling H-D creep is critical in preventing failures associated with those higher-than-expected creep rates. The purpose of this investigation was to obtain missing microstructural information on the evolution of the dislocation structures during static annealing of materials with fcc, bcc and hcp structure and use obtained results to test predictive capabilities of the dislocation network theory of H-D creep. In our view the evolutionary processes during static annealing and during Harper-Dorn creep are intimately related. The materials used in this study were fcc aluminum, hcp zinc and bcc tin. All characterizations of dislocation structures, densities and dislocation link length distributions were carried out using the etch pit method. To obtain quantitative information on the evolution of the dislocation networks during annealing the pure fcc aluminum samples were pre-deformed by creep at 913 and 620 K and then annealed. The higher deformation temperature was selected to generate starting dislocation networks similar to those forming during Harper-Dorn creep and the lower, to obtain higher dislocation densities suitable for reliable estimates of the parameters of the network growth law. The measured experimental link length distribution were, after scaling, (1) the same for all annealing

  12. Lattice inputs to Flavor Physics

    CERN Document Server

    Della Morte, Michele

    2015-01-01

    We review recent lattice results for quark masses and low-energy hadronic parameters relevant for flavor physics. We do that by describing the FLAG initiative, with emphasis on its scope and rating criteria. The emerging picture is that while for light quantities a large number of computations using different approaches exist, and this increases the overall confidence on the final averages/estimates, in the heavy-light case the field is less advanced and, with the exception of decay constants, only a few computations are available. The precision reached for the light quantities is such that electromagnetic (EM) corrections, beyond the point-like approximation, are becoming relevant. We discuss recent computations of the spectrum based on direct simulations of QED+QCD. We also present theoretical developments for including EM effects in leptonic decays. We conclude describing recent results for the $K \\to \\pi \\pi$ transition amplitudes and prospects for tackling hadronic decays on the lattice.

  13. Innovations in lattice QCD algorithms

    International Nuclear Information System (INIS)

    Lattice QCD calculations demand a substantial amount of computing power in order to achieve the high precision results needed to better understand the nature of strong interactions, assist experiment to discover new physics, and predict the behavior of a diverse set of physical systems ranging from the proton itself to astrophysical objects such as neutron stars. However, computer power alone is clearly not enough to tackle the calculations we need to be doing today. A steady stream of recent algorithmic developments has made an important impact on the kinds of calculations we can currently perform. In this talk I am reviewing these algorithms and their impact on the nature of lattice QCD calculations performed today

  14. Superconductivity in Anderson lattice model

    International Nuclear Information System (INIS)

    We study the superconducting instabilities generated by the inclusion in the Anderson lattice model of a density-density attractive potential between correlated electrons on nearest-neighbouring sites. Using a description of the normal phase based on a perturbative expansion around the atomic limit, we treat the attractive potential in the broken symmetry Hartree-Fock scheme and analyze which of the possible symmetries of the superconducting order parameter leads to the highest possible transition temperature in the case of a two-dimensional square lattice. For values of the on-site f-repulsion large compared to the hopping amplitude, a suppression of any possible superconducting phase occurs, regardless of the of the symmetry of the order parameter. (author)

  15. Innovations in Lattice QCD Algorithms

    International Nuclear Information System (INIS)

    Lattice QCD calculations demand a substantial amount of computing power in order to achieve the high precision results needed to better understand the nature of strong interactions, assist experiment to discover new physics, and predict the behavior of a diverse set of physical systems ranging from the proton itself to astrophysical objects such as neutron stars. However, computer power alone is clearly not enough to tackle the calculations we need to be doing today. A steady stream of recent algorithmic developments has made an important impact on the kinds of calculations we can currently perform. In this talk I am reviewing these algorithms and their impact on the nature of lattice QCD calculations performed today

  16. Fractional random walk lattice dynamics

    CERN Document Server

    Michelitsch, Thomas; Riascos, Alejandro Perez; Nowakowski, Andrzeij; Nicolleau, Franck

    2016-01-01

    We analyze time-discrete and continuous `fractional' random walks on undirected regular networks with special focus on cubic periodic lattices in $n=1,2,3,..$ dimensions.The fractional random walk dynamics is governed by a master equation involving {\\it fractional powers of Laplacian matrices $L^{\\frac{\\alpha}{2}}$}where $\\alpha=2$ recovers the normal walk.First we demonstrate thatthe interval $0\\textless{}\\alpha\\leq 2$ is admissible for the fractional random walk. We derive analytical expressions for fractional transition matrix and closely related the average return probabilities. We further obtain thefundamental matrix $Z^{(\\alpha)}$, and the mean relaxation time (Kemeny constant) for the fractional random walk.The representation for the fundamental matrix $Z^{(\\alpha)}$ relates fractional random walks with normal random walks.We show that the fractional transition matrix elements exihibit for large cubic $n$-dimensional lattices a power law decay of an $n$-dimensional infinite spaceRiesz fractional deriva...

  17. Shear Viscosity from Lattice QCD

    CERN Document Server

    Mages, Simon W; Fodor, Zoltán; Schäfer, Andreas; Szabó, Kálmán

    2015-01-01

    Understanding of the transport properties of the the quark-gluon plasma is becoming increasingly important to describe current measurements at heavy ion collisions. This work reports on recent efforts to determine the shear viscosity h in the deconfined phase from lattice QCD. The main focus is on the integration of the Wilson flow in the analysis to get a better handle on the infrared behaviour of the spectral function which is relevant for transport. It is carried out at finite Wilson flow time, which eliminates the dependence on the lattice spacing. Eventually, a new continuum limit has to be carried out which sends the new regulator introduced by finite flow time to zero. Also the non-perturbative renormalization strategy applied for the energy momentum tensor is discussed. At the end some quenched results for temperatures up to 4 : 5 T c are presented

  18. Qcd Thermodynamics On A Lattice

    CERN Document Server

    Levkova, L A

    2004-01-01

    Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero- temperature scale setting simulations, which determine the Karsch coefficients, allows for the calculation of the Equation of State at finite temperatures. We also report on studies of the chiral properties of dynamical domain-wall fermions combined with the DBW2 gauge action for different gauge couplings and fermion masses. For quenched theories, the DBW2 action gives a residual chiral symmetry breaking much smaller than what was found with more traditional choices for the gauge action. Our goal is to investigate the possibilities which this and further improvemen...

  19. Lattice dynamics of strontium tungstate

    Indian Academy of Sciences (India)

    Prabhatasree Goel; R Mittal; S L Chaplot; A K Tyagi

    2008-11-01

    We report here measurements of the phonon density of states and the lattice dynamics calculations of strontium tungstate (SrWO4). At ambient conditions this compound crystallizes to a body-centred tetragonal unit cell (space group I41/a) called scheelite structure. We have developed transferable interatomic potentials to study the lattice dynamics of this class of compounds. The model parameters have been fitted with respect to the experimentally available Raman and infra-red frequencies and the equilibrium unit cell parameters. Inelastic neutron scattering measurements have been carried out in the triple-axis spectrometer at Dhruva reactor. The measured phonon density of states is in good agreement with the theoretical calculations, thus validating the inter-atomic potential developed.

  20. Entropy favours open colloidal lattices

    Science.gov (United States)

    Mao, Xiaoming; Chen, Qian; Granick, Steve

    2013-03-01

    Burgeoning experimental and simulation activity seeks to understand the existence of self-assembled colloidal structures that are not close-packed. Here we describe an analytical theory based on lattice dynamics and supported by experiments that reveals the fundamental role entropy can play in stabilizing open lattices. The entropy we consider is associated with the rotational and vibrational modes unique to colloids interacting through extended attractive patches. The theory makes predictions of the implied temperature, pressure and patch-size dependence of the phase diagram of open and close-packed structures. More generally, it provides guidance for the conditions at which targeted patchy colloidal assemblies in two and three dimensions are stable, thus overcoming the difficulty in exploring by experiment or simulation the full range of conceivable parameters.

  1. Lattice dynamics of lithium oxide

    Indian Academy of Sciences (India)

    Prabhatasree Goel; N Choudhury; S L Chaplot

    2004-08-01

    Li2O finds several important technological applications, as it is used in solid-state batteries, can be used as a blanket breeding material in nuclear fusion reactors, etc. Li2O exhibits a fast ion phase, characterized by a thermally induced dynamic disorder in the anionic sub-lattice of Li+, at elevated temperatures around 1200 K. We have carried out lattice-dynamical calculations of Li2O using a shell model in the quasi-harmonic approximation. The calculated phonon frequencies are in excellent agreement with the reported inelastic neutron scattering data. Thermal expansion, specific heat, elastic constants and equation of state have also been calculated which are in good agreement with the available experimental data.

  2. Innovations in Lattice QCD Algorithms

    Energy Technology Data Exchange (ETDEWEB)

    Konstantinos Orginos

    2006-06-25

    Lattice QCD calculations demand a substantial amount of computing power in order to achieve the high precision results needed to better understand the nature of strong interactions, assist experiment to discover new physics, and predict the behavior of a diverse set of physical systems ranging from the proton itself to astrophysical objects such as neutron stars. However, computer power alone is clearly not enough to tackle the calculations we need to be doing today. A steady stream of recent algorithmic developments has made an important impact on the kinds of calculations we can currently perform. In this talk I am reviewing these algorithms and their impact on the nature of lattice QCD calculations performed today.

  3. Symplectic maps for accelerator lattices

    International Nuclear Information System (INIS)

    We describe a method for numerical construction of a symplectic map for particle propagation in a general accelerator lattice. The generating function of the map is obtained by integrating the Hamilton-Jacobi equation as an initial-value problem on a finite time interval. Given the generating function, the map is put in explicit form by means of a Fourier inversion technique. We give an example which suggests that the method has promise. 9 refs., 9 figs

  4. Hadron Physics from Lattice QCD

    CERN Document Server

    Bietenholz, Wolfgang

    2016-01-01

    We sketch the basic ideas of the lattice regularization in Quantum Field Theory, the corresponding Monte Carlo simulations, and applications to Quantum Chromodynamics (QCD). This approach enables the numerical measurement of observables at the non-perturbative level. We comment on selected results, with a focus on hadron masses and the link to Chiral Perturbation Theory. At last we address two outstanding issues: topological freezing and the sign problem.

  5. Lattice engineering technology and applications

    CERN Document Server

    Wang, Shumin

    2012-01-01

    This book contains comprehensive reviews of different technologies to harness lattice mismatch in semiconductor heterostructures and their applications in electronic and optoelectronic devices. While the book is a bit focused on metamorphic epitaxial growth, it also includes other methods like compliant substrate, selective area growth, wafer bonding and heterostructure nanowires etc. Basic knowledge on dislocations in semiconductors and innovative methods to eliminate threading dislocations are provided, and successful device applications are reviewed. It covers a variety of important semicon

  6. Spin qubits in antidot lattices

    DEFF Research Database (Denmark)

    Pedersen, Jesper Goor; Flindt, Christian; Mortensen, Niels Asger;

    2008-01-01

    We suggest and study designed defects in an otherwise periodic potential modulation of a two-dimensional electron gas as an alternative approach to electron spin based quantum information processing in the solid-state using conventional gate-defined quantum dots. We calculate the band structure and...... electron transport between distant defect states in the lattice, and for a tunnel coupling of neighboring defect states with corresponding electrostatically controllable exchange coupling between different electron spins....

  7. Gauge invariance and lattice monopoles

    International Nuclear Information System (INIS)

    The number and the location of monopoles in Lattice configurations depend on the choice of the gauge, in contrast to the obvious requirement that monopoles, as physical objects, have a gauge-invariant status. It is proved, starting from non-abelian Bianchi identities, that monopoles are indeed gauge-invariant: the technique used to detect them has instead an efficiency which depends on the choice of the abelian projection, in a known and well understood way.

  8. Screening in graphene antidot lattices

    DEFF Research Database (Denmark)

    Schultz, Marco Haller; Jauho, A. P.; Pedersen, T. G.

    2011-01-01

    We compute the dynamical polarization function for a graphene antidot lattice in the random-phase approximation. The computed polarization functions display a much more complicated structure than what is found for pristine graphene (even when evaluated beyond the Dirac-cone approximation...... the plasmon dispersion law and find an approximate square-root dependence with a suppressed plasmon frequency as compared to doped graphene. The plasmon dispersion is nearly isotropic and the developed approximation schemes agree well with the full calculation....

  9. Harmonic Lattice Dynamics of Germanium

    International Nuclear Information System (INIS)

    The phonon dispersion relations of the Δ-, Λ-, and Σ-directions of germanium at 80 K are analysed in terms of current harmonic lattice dynamical models. On the basis of this experience, a new model is proposed which gives a unified account of the strong points of the previous models. The principal elements of the presented theory are quasiparticle bond charges combined with a valence force field

  10. Scale setting in lattice QCD

    International Nuclear Information System (INIS)

    The principles of scale setting in lattice QCD as well as the advantages and disadvantages of various commonly used scales are discussed. After listing criteria for good scales, I concentrate on the main presently used ones with an emphasis on scales derived from the Yang-Mills gradient flow. For these I discuss discretisation errors, statistical precision and mass effects. A short review on numerical results also brings me to an unpleasant disagreement which remains to be explained.

  11. Lattice defects in lithium tantalate

    International Nuclear Information System (INIS)

    Lithium tantalate single crystals are used for piezoelectric devices. The lattice defects of this structure and their possible role on piezoelectric performances are investigated. Synthetic crystals are grown by a Czochralski process. To get homogeneous material it is necessary to start from a non-equimolar mixture of Li2O and Ta2O5 powders leading to a congruent melt. The resulting crystals are non-stoichiometric with an atomic ratio [Li]/[Li + Ta] ∼ 48%, and this induces a first kind of lattice defects: the point defects associated to this non-stoichiometry. When cooled down from high temperature, LiTaO3 suffers a second-order phase transition from a paraelectric phase R3-barc to a ferroelectric phase R3c which is the stable phase at room temperature. A second kind of lattice defects (ferroelectric domains) is generally nucleated at the transition. These defects constitute a poison for piezoelectric applications because the polarization vector c is reversed. One can in principle prevent their occurrence by a poling process (cooling under a static electric field). Dislocations and twins are other as-grown lattice defects; they can also be introduced by the usual machining processes (sawing, grinding ...). Furthermore because of the very high values of the piezoelectric constants, the stress field of the dislocations can induce ferroelectric domains around them, even at room temperature, and such domains cannot be removed by poling. The experimental techniques used are infrared spectroscopy and differential scanning calorimetry for the characterization of point defects and non-stoichiometry; chemical etching and transmission electron microscopy for the characterization of dislocations and twins. As-grown defects are studied and the ones introduced by machining; these latter ones are simulated by scratching and by plastic deformation under confining pressure. A few constant strain rate tests are also performed in the temperature range 20 to 700 0C. The subsequent

  12. Scale setting in lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Sommer, Rainer [DESY, Zeuthen (Germany). John von Neumann-Inst. fuer Computing NIC

    2014-02-15

    The principles of scale setting in lattice QCD as well as the advantages and disadvantages of various commonly used scales are discussed. After listing criteria for good scales, I concentrate on the main presently used ones with an emphasis on scales derived from the Yang-Mills gradient flow. For these I discuss discretisation errors, statistical precision and mass effects. A short review on numerical results also brings me to an unpleasant disagreement which remains to be explained.

  13. Anharmonic parametric excitation in optical lattices

    CERN Document Server

    Jauregui, R; Roati, G; Modugno, G

    2001-01-01

    We study both experimentally and theoretically the losses induced by parametric excitation in far-off-resonance optical lattices. The atoms confined in a 1D sinusoidal lattice present an excitation spectrum and dynamics substantially different from those expected for a harmonic potential. We develop a model based on the actual atomic Hamiltonian in the lattice and we introduce semiempirically a broadening of the width of lattice energy bands which can physically arise from inhomogeneities and fluctuations of the lattice, and also from atomic collisions. The position and strength of the parametric resonances and the evolution of the number of trapped atoms are satisfactorily described by our model.

  14. Counting lattice animals in high dimensions

    Science.gov (United States)

    Luther, Sebastian; Mertens, Stephan

    2011-09-01

    We present an implementation of Redelemeier's algorithm for the enumeration of lattice animals in high-dimensional lattices. The implementation is lean and fast enough to allow us to extend the existing tables of animal counts, perimeter polynomials and series expansion coefficients in d-dimensional hypercubic lattices for 3 lattice animals of size n lattice animals of size n <= 14 and arbitrary d. We also use the enumeration data to compute numerical estimates for growth rates and exponents in high dimensions that agree very well with Monte Carlo simulations and recent predictions from field theory.

  15. Present status of lattice gauge theories

    International Nuclear Information System (INIS)

    The lattice formulation of the quark-gluon theory of strong interactions is outlined. No matter a version of the lattice gauge theory the ''string bit'' representation is used to solve the problem of the strong coupling expansion. A brief discussion is given of some major problems arising for: (1) large coupling and large lattice spacing, (2) the crossover from the gluon representation at small distances to the string representation at large ones, (3) constructing the strong coupling ground state at each lattice site independently, and (4) formulating the free quark theory on the lattice

  16. A Lattice-Gas Model of Microemulsions

    CERN Document Server

    Boghosian, B M; Emerton, A N; Boghosian, Bruce M.; Coveney, Peter V.; Emerton, Andrew N.

    1995-01-01

    We develop a lattice gas model for the nonequilibrium dynamics of microemulsions. Our model is based on the immiscible lattice gas of Rothman and Keller, which we reformulate using a microscopic, particulate description so as to permit generalisation to more complicated interactions, and on the prescription of Chan and Liang for introducing such interparticle interactions into lattice gas dynamics. We present the results of simulations to demonstrate that our model exhibits the correct phenomenology, and we contrast it with both equilibrium lattice models of microemulsions, and to other lattice gas models.

  17. Varieties of lattices with geometric descriptions

    CERN Document Server

    Santocanale, Luigi

    2011-01-01

    A lattice L is spatial if every element of L is a join of completely join-irreducible elements of L (points), and strongly spatial if it is spatial and the minimal coverings of completely join-irreducible elements are well-behaved. Herrmann, Pickering, and Roddy proved in 1994 that every modular lattice can be embedded, within its variety, into an algebraic and spatial lattice. We extend this result to n-distributive lattices, for fixed n. We deduce that the variety of all n-distributive lattices is generated by its finite members, thus it has a decidable word problem. We prove that every modular (resp., n-distributive) lattice embeds within its variety into some strongly spatial lattice. Every lattice which is either algebraic modular spatial or bi-algebraic is strongly spatial. We also construct a lattice that cannot be embedded, within its variety, into any algebraic and spatial lattice. This lattice has a least and a largest element, and it generates a locally finite variety. Furthermore, it is join-semid...

  18. The Algebraic Properties of Concept Lattice

    Institute of Scientific and Technical Information of China (English)

    KaisheQu; JiyeLiang; JunhongWang; ZhongzhiShi

    2004-01-01

    Concept lattice is a powerful tool for data analysis. It has been applied widely to machine learning, knowledge discovery and software engineering and so on. Some aspects of concept lattice have been studied widely such as building lattice and rules extraction, as for its algebraic properties, there has not been discussed systematically. The paper suggests a binary operation between the elements for the set of all concepts in formal context. This turns the concept lattice in general significance into those with operators. We also proved that the concept lattice is a lattice in algebraic significance and studied its algebraic properties.These results provided theoretical foundation and a new method for further study of concept lattice.

  19. Diagonal lattices and rootless $EE_8$ pairs

    CERN Document Server

    Griess, Robert L; Lam, Ching Hung

    2011-01-01

    Let E be an integral lattice. We first discuss some general properties of an SDC lattice, i.e., a sum of two diagonal copies of E in E \\bot E. In particular, we show that its group of isometries contains a wreath product. We then specialize this study to the case of E = E_8 and provide a new and fairly natural model for those rootless lattices which are sums of a pair of EE_8-lattices. This family of lattices was classified in [7]. We prove that this set of isometry types is in bijection with the set of conjugacy classes of rootless elements in the isometry group O(E_8), i.e., those h \\in O(E_8) such that the sublattice (h - 1)E_8 contains no roots. Finally, our model gives new embeddings of several of these lattices in the Leech lattice.

  20. Properties of complements in the lattice of convergence structures

    OpenAIRE

    C. V. Riecke

    1980-01-01

    Relative complements and differences are investigated for several convergence structure lattices, especially the lattices of Kent convergence structures and the lattice of pretopologies. Convergence space properties preserved by relative complementation are studied. Mappings of some convergence structure lattices into related lattices of lattice homomorphisms are considered.

  1. Effects of additive Pd on the structures and electrochemical hydrogen storage properties of Mg{sub 67}Co{sub 33}-based composites or alloys with BCC phase

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yao; Zhuang, Xiangyang [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Zhu, Yunfeng [College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009 (China); Zhan, Leyu [School of Materials Science and Engineering, Southeast University, Nanjing 211189 (China); Pu, Zhenggan [College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009 (China); Wan, Neng [SEU-FEI Nano Pico Center, Key Laboratory of MEMS of Ministry of Education, School of Electronics Science and Engineering, Southeast University, Nanjing 210096 (China); Li, Liquan [College of Materials Science and Engineering, Nanjing Tech University, 5 Xinmofan Road, Nanjing 210009 (China)

    2015-02-15

    Highlights: • Additive Pd in Mg{sub 67}Co{sub 33} benefits to form a ternary BCC alloy. • Introducing 5.0 at.% Pd in Mg{sub 67}Co{sub 33} lifts the initial discharge capacity from 10 mAh/g to maximum 530 mAh/g. • Exchange current density was increased due to the homogeneously dispersed Pd. • Additive Pd slightly enhances the hydrogen diffusion coefficient of Mg-Co-Pd composites or alloys. - Abstract: Mg{sub 67}Co{sub 33} and Mg{sub 67}Co{sub 33}-Pd composites/alloys prepared by ball milling for 120 h possess nano-crystalline with body-centered cubic (BCC) structure, which was verified by high resolution transmission electron microscopy (HRTEM) and selected area electron diffraction (SAED) analyses. The introduced 5.0 at.% Pd significantly lifts the initial discharge capacity from 10 mAh g{sup -1} of Mg{sub 67}Co{sub 33} to maximum 530 mAh g{sup -1}. Pd also drives the Mg{sub 67}Co{sub 33}-Pd composite forming a full BCC alloy during ball milling. The distribution of Pd gradually becomes homogeneous with the augmentation of the ball milling time according to the analyses by scanning electron microscopy-energy dispersive spectrometer (SEM-EDS). Exchange current density increased with the milling time and can be ascribed to the homogeneously dispersion of Pd over the surface. The introduced Pd also enhances the hydrogen diffusion coefficient of the Mg{sub 67}Co{sub 33}-Pd composites/alloys.

  2. Attribute Extended Algorithm of Lattice-Valued Concept Lattice Based on Congener Formal Context

    Directory of Open Access Journals (Sweden)

    Li Yang

    2014-01-01

    Full Text Available This paper is the continuation of our research work about lattice-valued concept lattice based on lattice implication algebra. For a better application of lattice-valued concept lattice into data distributed storage and parallel processing, it is necessary to research attribute extended algorithm based on congener formal context. The definitions of attribute extended formal context and congener formal context are proposed. On condition that the extent set stays invariable when the new attribute is increased, the necessary and sufficient conditions of forming attribute values are researched. Based on these conditions, the algorithms of generating lattice-valued congener formal context and establishing concept lattice are given, by which we can provide a useful basis for union algorithm and constructing algorithm of lattice-valued concept lattices in distributed and parallel system.

  3. Basal Cell Carcinoma (BCC)

    Science.gov (United States)

    ... epithelioma, is the most common form of skin cancer. Basal cell carcinoma usually occurs on sun-damaged skin, especially ... other health issues. Infiltrating or morpheaform basal cell carcinomas: Infiltrating basal cell carcinomas can be more aggressive and locally destructive ...

  4. Unbiased sampling of lattice Hamilton path ensembles

    Science.gov (United States)

    Mansfield, Marc L.

    2006-10-01

    Hamilton paths, or Hamiltonian paths, are walks on a lattice which visit each site exactly once. They have been proposed as models of globular proteins and of compact polymers. A previously published algorithm [Mansfield, Macromolecules 27, 5924 (1994)] for sampling Hamilton paths on simple square and simple cubic lattices is tested for bias and for efficiency. Because the algorithm is a Metropolis Monte Carlo technique obviously satisfying detailed balance, we need only demonstrate ergodicity to ensure unbiased sampling. Two different tests for ergodicity (exact enumeration on small lattices, nonexhaustive enumeration on larger lattices) demonstrate ergodicity unequivocally for small lattices and provide strong support for ergodicity on larger lattices. Two other sampling algorithms [Ramakrishnan et al., J. Chem. Phys. 103, 7592 (1995); Lua et al., Polymer 45, 717 (2004)] are both known to produce biases on both 2×2×2 and 3×3×3 lattices, but it is shown here that the current algorithm gives unbiased sampling on these same lattices. Successive Hamilton paths are strongly correlated, so that many iterations are required between statistically independent samples. Rules for estimating the number of iterations needed to dissipate these correlations are given. However, the iteration time is so fast that the efficiency is still very good except on extremely large lattices. For example, even on lattices of total size 10×10×10 we are able to generate tens of thousands of uncorrelated Hamilton paths per hour of CPU time.

  5. Lattice dynamics and lattice thermal conductivity of thorium dicarbide

    Energy Technology Data Exchange (ETDEWEB)

    Liao, Zongmeng [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); Huai, Ping, E-mail: huaiping@sinap.ac.cn [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China); Qiu, Wujie [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Ke, Xuezhi, E-mail: xzke@phy.ecnu.edu.cn [Institute of Theoretical Physics and Department of Physics, East China Normal University, Shanghai 200241 (China); Zhang, Wenqing [State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China); Zhu, Zhiyuan [Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800 (China)

    2014-11-15

    The elastic and thermodynamic properties of ThC{sub 2} with a monoclinic symmetry have been studied by means of density functional theory and direct force-constant method. The calculated properties including the thermal expansion, the heat capacity and the elastic constants are in a good agreement with experiment. Our results show that the vibrational property of the C{sub 2} dimer in ThC{sub 2} is similar to that of a free standing C{sub 2} dimer. This indicates that the C{sub 2} dimer in ThC{sub 2} is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC{sub 2} was calculated by means of the Debye–Callaway model. As a comparison, the conductivity of ThC was also calculated. Our results show that the ThC and ThC{sub 2} contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.

  6. Increased magnetic moment induced by lattice expansion from α-Fe to α′-Fe{sub 8}N

    Energy Technology Data Exchange (ETDEWEB)

    Dirba, Imants, E-mail: dirba@fm.tu-darmstadt.de; Komissinskiy, Philipp; Alff, Lambert, E-mail: alff@oxide.tu-darmstadt.de [Institute of Materials Science, Technische Universität Darmstadt, 64287 Darmstadt (Germany); Gutfleisch, Oliver [Institute of Materials Science, Technische Universität Darmstadt, 64287 Darmstadt (Germany); Fraunhofer-Projektgruppe für Wertstoffkreisläufe und Ressourcenstrategie IWKS, 63457 Hanau (Germany)

    2015-05-07

    Buffer-free and epitaxial α-Fe and α′-Fe{sub 8}N{sub x} thin films have been grown by RF magnetron sputtering onto MgO (100) substrates. The film thicknesses were determined with high accuracy by evaluating the Kiessig fringes of X-ray reflectometry measurements allowing a precise volume estimation. A gradual increase of the nitrogen content in the plasma led to an expansion of the iron bcc unit cell along the [001] direction resulting finally in a tetragonal distortion of about 10% corresponding to the formation of α′-Fe{sub 8}N. The α-Fe lattice expansion was accompanied by an increase in magnetic moment to 2.61 ± 0.06μ{sub B} per Fe atom and a considerable increase in anisotropy. These experiments show that—without requiring any additional ordering of the nitrogen atoms—the lattice expansion of α-Fe itself is the origin of the increased magnetic moment in α′-Fe{sub 8}N.

  7. Unconventional superconductivity in honeycomb lattice

    OpenAIRE

    P. Sahebsara; R Mohammadi

    2013-01-01

      ‎ The possibility of symmetrical s-wave superconductivity in the honeycomb lattice is studied within a strongly correlated regime, using the Hubbard model. The superconducting order parameter is defined by introducing the Green function, which is obtained by calculating the density of the electrons ‎ . In this study showed that the superconducting order parameter appears in doping interval between 0 and 0.5, and x=0.25 is the optimum doping for the s-wave superconductivity in honeycomb latt...

  8. CANDU lattice uncertainties during burnup

    International Nuclear Information System (INIS)

    Uncertainties associated with fundamental nuclear data accompany evaluated nuclear data libraries in the form of covariance matrices. As nuclear data are important parameters in reactor physics calculations, any associated uncertainty causes a loss of confidence in the calculation results. The quantification of output uncertainties is necessary to adequately establish safety margins of nuclear facilities. In this work, microscopic cross-section has been propagated through lattice burnup calculations applied to a generic CANDU® model. It was found that substantial uncertainty emerges during burnup even when fission yield fraction and decay rate uncertainties are neglected. (author)

  9. Blocking transformations for lattice fermions

    International Nuclear Information System (INIS)

    We introduce a class of chiral-symmetry breaking real space renormalization transformations, intended for renormalization group studies of lattice theories involving fermions. In massless free fermion theory (for a sensible choice of a certain parameter of the transformation) the scheme yields an acceptably local, Wilson-fermion-like fixed point action. We attempt to calculate a certain critical exponent in the two-flavour Schwinger model via a cumulant expansion based on our scheme. Possibilities for Monte Carlo renormalization group calculations are briefly mentioned. (orig.)

  10. Solitary waves on tensegrity lattices

    Science.gov (United States)

    Fraternali, F.; Senatore, L.; Daraio, C.

    2012-06-01

    We study the dynamics of lattices formed by masses connected through tensegrity prisms. By employing analytic and numerical arguments, we show that such structures support two limit dynamic regimes controlled by the prisms' properties: (i) in the low-energy (sonic) regime the system supports the formation and propagation of solitary waves which exhibit sech2 shape and (ii) in the high-energy (ultrasonic) regime the system supports atomic-scale localization. Such peculiar features found in periodic arrays of tensegrity structures suggest their use for the creation of new composite materials (here called "tensegrity materials") of potential interest for applications in impact absorption, energy localization and in new acoustic devices.

  11. Beautiful Baryons from Lattice QCD

    OpenAIRE

    Alexandrou, C.; Borrelli, A; Güsken, S.; Jegerlehner, F.; K. Schilling; Siegert, G.; Sommer, R

    1994-01-01

    We perform a lattice study of heavy baryons, containing one ($\\Lambda_b$) or two $b$-quarks ($\\Xi_b$). Using the quenched approximation we obtain for the mass of $\\Lambda_b$ $$ M_{\\Lambda_b}= 5.728 \\pm 0.144 \\pm 0.018 {\\rm GeV}.$$ The mass splitting between the $\\Lambda_b$ and the B-meson is found to increase by about 20\\% if the light quark mass is varied from the chiral limit to the strange quark mass.

  12. The lattice dynamics of imidazole

    International Nuclear Information System (INIS)

    The lattice dynamics of imidazole have been investigated. To this end dispersion curves have been determined at 10 K by inelastic coherent neutron scattering. RAMAN measurements have been done to investigate identical gamma - point modes. The combination of extinction rules for RAMAN - and neutron scattering leads to the symmetry assignment of identical gamma - point modes. The experiment yields a force constant of the streching vibration of the hydrogen bond of 0.33 mdyn/A. A force model has been developed to describe the intermolecular atom - atom Interactions in imidazole. (orig./BHO)

  13. Gluonic interactions from lattice QCD

    International Nuclear Information System (INIS)

    Gluonic interactions are studied within lattice QCD. Hybrid mesons in which the gluonic field is excited into a higher energy state are evidenced from studying the static source potential and discovering that there is a spectrum of such potentials V/sub i/(R) unlike the unique potential obtained in electrodynamics. Results of the string tension K, namely (V(R+a)-V(R))/a, have been reanalyzed and using variational methods excellent consistency was achieved and is presented as a plot of V(R) versus R. Potentials corresponding to excited states of the gluonic field are obtained as main new results

  14. Lattice Stern-Gerlach experiment

    CERN Document Server

    Luschevskaya, E V; Teryaev, O V

    2016-01-01

    We investigate the dependence of ground state energies of charged vector $\\rho$ and $K^{*}$ mesons on the value of magnetic field in the $SU(3)$ lattice gauge theory. It has been shown that the energy of a vector particle strongly depends on its spin projection on the field axis, and the magnetic dypole polarizability and hyperpolarizabilities give a large contribution to the meson energy at large fields. We calculate the g-factor of $\\rho^{\\pm}$ and $K^{*\\pm}$ mesons. Tensor of the dypole magnetic polarizability of the charged $\\rho$ meson at rest has been found.

  15. Counting arithmetic lattices and surfaces

    OpenAIRE

    Belolipetsky, Mikhail; Gelander, Tsachik; Lubotzky, Alexander; Shalev, Aner

    2010-01-01

    We give estimates on the number $AL_H(x)$ of arithmetic lattices $\\Gamma$ of covolume at most $x$ in a simple Lie group $H$. In particular, we obtain a first concrete estimate on the number of arithmetic 3-manifolds of volume at most $x$. Our main result is for the classical case $H=PSL(2,R)$ where we compute the limit of $\\log AL_H(x) / x\\log x$ when $x\\to\\infty$. The proofs use several different techniques: geometric (bounding the number of generators of $\\Gamma$ as a function of its covolu...

  16. First principles analysis of lattice dynamics for Fe-based superconductors and entropically-stabilized phases

    Energy Technology Data Exchange (ETDEWEB)

    Hahn, Steven [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    Modern calculations are becoming an essential, complementary tool to inelastic x-ray scattering studies, where x-rays are scattered inelastically to resolve meV phonons. Calculations of the inelastic structure factor for any value of Q assist in both planning the experiment and analyzing the results. Moreover, differences between the measured data and theoretical calculations help identify important new physics driving the properties of novel correlated systems. We have used such calculations to better and more e ciently measure the phonon dispersion and elastic constants of several iron pnictide superconductors. This dissertation describes calculations and measurements at room temperature in the tetragonal phase of CaFe{sub 2}As{sub 2} and LaFeAsO. In both cases, spin-polarized calculations imposing the antiferromagnetic order present in the low-temperature orthorhombic phase dramatically improves the agreement between theory and experiment. This is discussed in terms of the strong antiferromagnetic correlations that are known to persist in the tetragonal phase. In addition, we discuss a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD), which goes beyond the harmonic approximation to include phonon-phonon interactions and produce a temperature-dependent phonon dispersion. We used this technique to study the HCP to BCC transition in beryllium.

  17. Performance comparisons of low emittance lattices

    International Nuclear Information System (INIS)

    The results of a performance analysis of four low emittance electron storage ring lattices provided to the authors by various members of the Lattice Working Group is presented. Altogether, four lattices were investigated. The beam energies of the four lattices are, respectively, 1.1, 2, 3, 4 GeV). A brief summary of the lattice parameters relevant to this study is given. The performance issues studied include an estimation of the longitudinal emittance expected for each lattice based on the effects of the longitudinal microwave instability, an estimation of the transverse emittance growth of the (required) dense bunches under the influence of intrabeam scattering (IBS), and an estimate of the Touschek lifetime. The analysis described here has been carried out with the LBL accelerator physics code ZAP

  18. Working Group Report: Lattice Field Theory

    Energy Technology Data Exchange (ETDEWEB)

    Blum, T.; et al.,

    2013-10-22

    This is the report of the Computing Frontier working group on Lattice Field Theory prepared for the proceedings of the 2013 Community Summer Study ("Snowmass"). We present the future computing needs and plans of the U.S. lattice gauge theory community and argue that continued support of the U.S. (and worldwide) lattice-QCD effort is essential to fully capitalize on the enormous investment in the high-energy physics experimental program. We first summarize the dramatic progress of numerical lattice-QCD simulations in the past decade, with some emphasis on calculations carried out under the auspices of the U.S. Lattice-QCD Collaboration, and describe a broad program of lattice-QCD calculations that will be relevant for future experiments at the intensity and energy frontiers. We then present details of the computational hardware and software resources needed to undertake these calculations.

  19. High frequency homogenisation for elastic lattices

    CERN Document Server

    Colquitt, D J; Makwana, M

    2014-01-01

    A complete methodology, based on a two-scale asymptotic approach, that enables the homogenisation of elastic lattices at non-zero frequencies is developed. Elastic lattices are distinguished from scalar lattices in that two or more types of coupled waves exist, even at low frequencies. Such a theory enables the determination of effective material properties at both low and high frequencies. The theoretical framework is developed for the propagation of waves through lattices of arbitrary geometry and dimension. The asymptotic approach provides a method through which the dispersive properties of lattices at frequencies near standing waves can be described; the theory accurately describes both the dispersion curves and the response of the lattice near the edges of the Brillouin zone. The leading order solution is expressed as a product between the standing wave solution and long-scale envelope functions that are eigensolutions of the homogenised partial differential equation. The general theory is supplemented b...

  20. Unimodular Lattices for the Gaussian Wiretap Channel

    CERN Document Server

    Belfiore, Jean-Claude

    2010-01-01

    In a recent paper, the authors introduced a lattice invariant called "Secrecy Gain" which measures the confusion experienced by a passive eavesdropper on the Gaussian Wiretap Channel. We study, here, the behavior of this invariant for unimodular lattices by using tools from Modular Forms and show that, for some families of unimodular lattices, indexed by the dimension, the secrecy gain exponentially goes to infinity with the dimension.

  1. Computing Shortest Lattice Vectors on Special Hardware

    OpenAIRE

    Schneider, Michael

    2011-01-01

    The shortest vector problem (SVP) in lattices is related to problems in combinatorial optimization, algorithmic number theory, communication theory, and cryptography. In 1996, Ajtai published his breakthrough idea how to create lattice-based one-way functions based on the worst-case hardness of an approximate version of SVP. Worst-case hardness is one of the outstanding properties of all modern lattice-based cryptographic schemes. Furthermore, there are no sub-exponential time algorithms know...

  2. Simulations of lattice animals and trees

    OpenAIRE

    Hsu, Hsiao-Ping; Nadler, Walter; Grassberger, Peter

    2004-01-01

    The scaling behaviour of randomly branched polymers in a good solvent is studied in two to nine dimensions, using as microscopic models lattice animals and lattice trees on simple hypercubic lattices. As a stochastic sampling method we use a biased sequential sampling algorithm with re-sampling, similar to the pruned-enriched Rosenbluth method (PERM) used extensively for linear polymers. Essentially we start simulating percolation clusters (either site or bond), re-weigh them according to the...

  3. A Viscosity Adaptive Lattice Boltzmann Method

    OpenAIRE

    Conrad, Daniel

    2015-01-01

    The present thesis describes the development and validation of a viscosity adaption method for the numerical simulation of non-Newtonian fluids on the basis of the Lattice Boltzmann Method (LBM), as well as the development and verification of the related software bundle SAM-Lattice. By now, Lattice Boltzmann Methods are established as an alternative approach to classical computational fluid dynamics methods. The LBM has been shown to be an accurate and efficient tool for the numerical...

  4. Improved Lattice Actions with Chemical Potential

    CERN Document Server

    Bietenholz, W

    1998-01-01

    We give a prescription how to include a chemical potential \\mu into a general lattice action. This inclusion does not cause any lattice artifacts. Hence its application to an improved - or even perfect - action at \\mu =0 yields an improved resp. perfect action at arbitrary \\mu. For short-ranged improved actions, a good scaling behavior holds over a wide region, and the upper bound for the baryon density - which is known for the standard lattice actions - can be exceeded.

  5. Topological Summation in Lattice Gauge Theory

    OpenAIRE

    Bietenholz, Wolfgang; Hip, Ivan

    2012-01-01

    In gauge theories the field configurations often occur in distinct topological sectors. In a lattice regularised system with chiral fermions, these sectors can be defined by referring to the Atiyah-Singer Index Theorem. However, if such a model is simulated with local updates of the lattice gauge configuration, the Monte Carlo history tends to get stuck in one sector for many steps, in particular on fine lattices. Then expectation values can be measured only within specific sectors. Here we p...

  6. Soliton dynamics in deformable nonlinear lattices

    OpenAIRE

    Sukhorukov, Andrey A.

    2005-01-01

    We describe wave propagation and soliton localization in photonic lattices which are induced in a nonlinear medium by an optical interference pattern, taking into account the inherent lattice deformations at the soliton location. We obtain exact analytical solutions and identify the key factors defining soliton mobility, including the effects of gap merging and lattice imbalance, underlying the differences with discrete and gap solitons in conventional photonic structures.

  7. The lattice of d-structures

    DEFF Research Database (Denmark)

    Fajstrup, Lisbeth

    The set of d-structures on a topological space form a lattice and in fact a locale. There is a Galois connection between the lattice of subsets of the space and the lattice of d-structures. Variation of the d-structures induces change in the spaces of directed paths. Hence variation of d-structur......-structures and variation of the “forbidden area” may be considered together via for instance (co)homology and homotopy sequences....

  8. Collapsing lattice animals and lattice trees in two dimensions

    Science.gov (United States)

    Hsu, Hsiao-Ping; Grassberger, Peter

    2005-06-01

    We present high statistics simulations of weighted lattice bond animals and lattice trees on the square lattice, with fugacities for each non-bonded contact and for each bond between two neighbouring monomers. The simulations are performed using a newly developed sequential sampling method with resampling, very similar to the pruned-enriched Rosenbluth method (PERM) used for linear chain polymers. We determine with high precision the line of second-order transitions from an extended to a collapsed phase in the resulting two-dimensional phase diagram. This line includes critical bond percolation as a multicritical point, and we verify that this point divides the line into different universality classes. One of them corresponds to the collapse driven by contacts and includes the collapse of (weakly embeddable) trees. There is some evidence that the other is subdivided again into two parts with different universality classes. One of these (at the far side from collapsing trees) is bond driven and is represented by the Derrida-Herrmann model of animals having bonds only (no contacts). Between the critical percolation point and this bond-driven collapse seems to be an intermediate regime, whose other end point is a multicritical point P* where a transition line between two collapsed phases (one bond driven and the other contact driven) sparks off. This point P* seems to be attractive (in the renormalization group sense) from the side of the intermediate regime, so there are four universality classes on the transition line (collapsing trees, critical percolation, intermediate regime, and Derrida-Herrmann). We obtain very precise estimates for all critical exponents for collapsing trees. It is already harder to estimate the critical exponents for the intermediate regime. Finally, it is very difficult to obtain with our method good estimates of the critical parameters of the Derrida-Herrmann universality class. As regards the bond-driven to contact-driven transition in the

  9. Fabrication of oriented L10-FeCuPd and composite bcc-Fe/L10-FeCuPd nanoparticles: Alloy composition dependence of magnetic properties

    International Nuclear Information System (INIS)

    Oriented and well-isolated L10-FeCuPd ternary alloy nanoparticles have been fabricated by electron-beam evaporation followed by postdeposition annealing. A single L10 phase was formed in the FeCuPd nanoparticles with (Fe+Cu) content lower than 48 at. %. A strong preferential c-axis orientation along the film normal direction was achieved by Cu addition, which leads to a strong perpendicular magnetic anisotropy. Also, a lowering of the ordering temperature by 50 K compared to the binary L10-FePd nanoparticles was achieved by Cu addition. By contrast, composite particles composed of the bcc Fe and the L10-FeCuPd were formed when the (Fe+Cu) content was higher than 52 at. %. Coexistence of the bcc Fe and the L10-FeCuPd was confirmed by high-resolution transmission electron microscopy and nanobeam electron diffraction. It was found that perpendicular magnetic anisotropy of the L10-FeCuPd nanoparticles on the NaCl substrate is sensitive to the alloy composition

  10. Trace maps of general Padovan lattices

    Science.gov (United States)

    Tong, Peiqing

    2000-07-01

    The two kinds of seven-dimensional trace maps of a new class of three-component quasiperiodic lattices, which are constructed based on the general Padovan sequences Sl+1 ={ Sl-1 m, Sl-2 n}, are derived for arbitrary integer value of m and n. It is shown that these lattices can be grouped into two distinct class. The lattices in class I correspond to n=1 and arbitrary m. They are shown to have volume-preserving second kind maps. The results are compared with those of other three-component quasiperiodic lattices.

  11. Enumerations of lattice animals and trees

    OpenAIRE

    Jensen, Iwan

    2000-01-01

    We have developed an improved algorithm that allows us to enumerate the number of site animals on the square lattice up to size 46. We also calculate the number of lattice trees up to size 44 and the radius of gyration of both lattice animals and trees up to size 42. Analysis of the resulting series yields an improved estimate, $\\lambda = 4.062570(8)$, for the growth constant of lattice animals, and, $\\lambda_0 = 3.795254(8)$, for the growth constant of trees, and confirms to a very high degr...

  12. Subwavelength lattice optics by evolutionary design.

    Science.gov (United States)

    Huntington, Mark D; Lauhon, Lincoln J; Odom, Teri W

    2014-12-10

    This paper describes a new class of structured optical materials--lattice opto-materials--that can manipulate the flow of visible light into a wide range of three-dimensional profiles using evolutionary design principles. Lattice opto-materials are based on the discretization of a surface into a two-dimensional (2D) subwavelength lattice whose individual lattice sites can be controlled to achieve a programmed optical response. To access a desired optical property, we designed a lattice evolutionary algorithm that includes and optimizes contributions from every element in the lattice. Lattice opto-materials can exhibit simple properties, such as on- and off-axis focusing, and can also concentrate light into multiple, discrete spots. We expanded the unit cell shapes of the lattice to achieve distinct, polarization-dependent optical responses from the same 2D patterned substrate. Finally, these lattice opto-materials can also be combined into architectures that resemble a new type of compound flat lens. PMID:25380062

  13. Light propagation in optically induced Fibonacci lattices

    CERN Document Server

    Boguslawski, Martin; Timotijevic, Dejan V; Denz, Cornelia; Savic, Dragana M Jovic

    2015-01-01

    We report on the optical induction of Fibonacci lattices in photorefractive strontium barium niobate by use of Bessel beam waveguide-wise writing techniques. Fibonacci elements A and B are used as lattice periods. We further use the induced structures to execute probing experiments with variously focused Gaussian beams in order to observe light confinement owing to the quasiperiodic character of Fibonacci word sequences. Essentially, we show that Gaussian beam expansion is just slowed down in Fibonacci lattices, as compared with appropriate periodic lattices.

  14. Midwest cousins of Barnes-Wall lattices

    OpenAIRE

    Griess Jr., Robert L.

    2009-01-01

    Given a rational lattice and suitable set of linear transformations, we construct a cousin lattice. Sufficient conditions are given for integrality, evenness and unimodularity. When the input is a Barnes-Wall lattice, we get multi-parameter series of cousins. There is a subseries consisting of unimodular lattices which have ranks $2^{d-1}\\pm 2^{d-k-1}$, for odd integers $d\\ge 3$ and integers $k=1,2, ..., \\frac {d-1}2$. Their minimum norms are moderately high: $2^{\\lfloor \\frac d2 \\rfloor -1}$.

  15. Fuzzy Ideals and Fuzzy Distributive Lattices%Fuzzy Ideals and Fuzzy Distributive Lattices*

    Institute of Scientific and Technical Information of China (English)

    S.H.Dhanani; Y. S. Pawar

    2011-01-01

    Our main objective is to study properties of a fuzzy ideals (fuzzy dual ideals). A study of special types of fuzzy ideals (fuzzy dual ideals) is also furnished. Some properties of a fuzzy ideals (fuzzy dual ideals) are furnished. Properties of a fuzzy lattice homomorphism are discussed. Fuzzy ideal lattice of a fuzzy lattice is defined and discussed. Some results in fuzzy distributive lattice are proved.

  16. Phase transition from fcc to bcc structure of the Cu-clusters during nanocrystallization of Fe85.2Si1B9P4Cu0.8 soft magnetic alloy

    OpenAIRE

    Masahiko Nishijima; Makoto Matsuura; Kana Takenaka; Akira Takeuchi; Hironori Ofuchi; Akihiro Makino

    2014-01-01

    A role of Cu on the nanocrystallization of an Fe85.2Si1B9P4Cu0.8 alloy was investigated by X-ray absorption fine structure (XAFS) and transmission electron microscopy (TEM). The Cu K-edge XAFS results show that local structure around Cu is disordered for the as-quenched sample whereas it changes to fcc-like structure at 613 K. The fcc Cu-clusters are, however, thermodynamically unstable and begin to transform into bcc structure at 638 K. An explicit bcc structure is observed for the sample an...

  17. Expansion in high dimension for the growth constants of lattice trees and lattice animals

    OpenAIRE

    Miranda, Yuri Mejia; Slade, Gordon

    2012-01-01

    We compute the first three terms of the 1/d expansions for the growth constants and one-point functions of nearest-neighbour lattice trees and lattice (bond) animals on the integer lattice Zd, with rigorous error estimates. The proof uses the lace expansion, together with a new expansion for the one-point functions based on inclusion-exclusion.

  18. A Classification of Unimodular Lattice Wiretap Codes in Small Dimensions

    CERN Document Server

    Lin, Fuchun

    2012-01-01

    Lattice coding over a Gaussian wiretap channel, where an eavesdropper listens to transmissions between a transmitter and a legitimate receiver, is considered. A new lattice invariant called the secrecy gain is used as a code design criterion for wiretap lattice codes since it was shown to characterize the confusion that a chosen lattice can cause at the eavesdropper: the higher the secrecy gain of the lattice, the more confusion. In this paper, a formula for the secrecy gain of unimodular lattices is derived. Secrecy gains of extremal odd unimodular lattices as well as unimodular lattices in dimension n, 16 \\leq n \\leq 23 are computed, covering the 4 extremal odd unimodular lattices and all the 111 nonextremal unimodular lattices (both odd and even) providing thus a classification of the best wiretap lattice codes coming from unimodular lattices in dimension n, 8 < n \\leq 23. Finally, to permit lattice encoding via Construction A, the corresponding error correction codes are determined.

  19. Gluonic Transversity from Lattice QCD

    CERN Document Server

    Detmold, W

    2016-01-01

    We present an exploratory study of the gluonic structure of the $\\phi$ meson using lattice QCD (LQCD). This includes the first investigation of gluonic transversity via the leading moment of the twist-two double-helicity-flip gluonic structure function $\\Delta(x,Q^2)$. This structure function only exists for targets of spin $J\\ge1$ and does not mix with quark distributions at leading twist, thereby providing a particularly clean probe of gluonic degrees of freedom. We also explore the gluonic analogue of the Soffer bound which relates the helicity flip and non-flip gluonic distributions, finding it to be saturated at the level of 80%. This work sets the stage for more complex LQCD studies of gluonic structure in the nucleon and in light nuclei where $\\Delta(x,Q^2)$ is an 'exotic glue' observable probing gluons in a nucleus not associated with individual nucleons.

  20. Entropy of unimodular Lattice Triangulations

    CERN Document Server

    Knauf, Johannes F; Mecke, Klaus

    2014-01-01

    Triangulations are important objects of study in combinatorics, finite element simulations and quantum gravity, where its entropy is crucial for many physical properties. Due to their inherent complex topological structure even the number of possible triangulations is unknown for large systems. We present a novel algorithm for an approximate enumeration which is based on calculations of the density of states using the Wang-Landau flat histogram sampling. For triangulations on two-dimensional integer lattices we achive excellent agreement with known exact numbers of small triangulations as well as an improvement of analytical calculated asymptotics. The entropy density is $C=2.196(3)$ consistent with rigorous upper and lower bounds. The presented numerical scheme can easily be applied to other counting and optimization problems.

  1. Pion structure from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Javadi Motaghi, Narjes

    2015-05-12

    In this thesis we use lattice QCD to compute the second Mellin moments of pion generalized parton distributions and pion electromagnetic form factors. For our calculations we are able to analyze a large set of gauge configurations with 2 dynamical flavours using non-perturbatively the improved Wilson-Sheikholeslami-Wohlert fermionic action pion masses ranging down to 151 MeV. By employing improved smearing we were able to suppress excited state contamination. However, our data in the physical quark mass limit show that some excited state contamination remains. We show the non-zero sink momentum is optimal for the computation of the electromagnetic form factors and generalized form factors at finite momenta.

  2. Lattice mechanics of origami tessellations.

    Science.gov (United States)

    Evans, Arthur A; Silverberg, Jesse L; Santangelo, Christian D

    2015-07-01

    Origami-based design holds promise for developing materials whose mechanical properties are tuned by crease patterns introduced to thin sheets. Although there have been heuristic developments in constructing patterns with desirable qualities, the bridge between origami and physics has yet to be fully developed. To truly consider origami structures as a class of materials, methods akin to solid mechanics need to be developed to understand their long-wavelength behavior. We introduce here a lattice theory for examining the mechanics of origami tessellations in terms of the topology of their crease pattern and the relationship between the folds at each vertex. This formulation provides a general method for associating mechanical properties with periodic folded structures and allows for a concrete connection between more conventional materials and the mechanical metamaterials constructed using origami-based design. PMID:26274299

  3. Defect solitons in photonic lattices.

    Science.gov (United States)

    Yang, Jianke; Chen, Zhigang

    2006-02-01

    Nonlinear defect modes (defect solitons) and their stability in one-dimensional photonic lattices with focusing saturable nonlinearity are investigated. It is shown that defect solitons bifurcate out from every infinitesimal linear defect mode. Low-power defect solitons are linearly stable in lower bandgaps but unstable in higher bandgaps. At higher powers, defect solitons become unstable in attractive defects, but can remain stable in repulsive defects. Furthermore, for high-power solitons in attractive defects, we found a type of Vakhitov-Kolokolov (VK) instability which is different from the usual VK instability based on the sign of the slope in the power curve. Lastly, we demonstrate that in each bandgap, in addition to defect solitons which bifurcate from linear defect modes, there is also an infinite family of other defect solitons which can be stable in certain parameter regimes. PMID:16605473

  4. Mesons on a transverse lattice

    CERN Document Server

    Dalley, S

    2001-01-01

    The meson eigenstates of the light-cone Hamiltonian in a coarse transverse lattice gauge theory are investigated. Building upon previous work in pure gauge theory, the Hamiltonian and its Fock space are expanded in powers of dynamical fields. In the leading approximation, the couplings appearing in the Hamiltonian are renormalised by demanding restoration of space-time symmetries broken by the cut-off. Additional requirements from chiral symmetry are discussed and difficulties in imposing them from first principles in the leading approximation are noted. A phenomenological calculation is then performed, in which chiral symmetry in spontaneously broken form is modelled by imposing the physical pion-rho mass splitting as a constraint. The light-cone wavefunctions of the resulting Hamiltonian are used to compute decay constants, form factors and quark momentum and spin distributions for the pion and rho mesons. Extensions beyond leading order, and the implications for first principles calculations, are briefly d...

  5. Lattice quantum gravity - an update

    CERN Document Server

    Ambjorn, J; Loll, R

    2010-01-01

    We advocate lattice methods as the tool of choice to constructively define a background-independent theory of Lorentzian quantum gravity and explore its physical properties in the Planckian regime. The formulation that arguably has most furthered our understanding of quantum gravity (and of various pitfalls present in the nonperturbative sector) uses dynamical triangulations to regularize the nonperturbative path integral over geometries. Its Lorentzian version in terms of Causal Dynamical Triangulations (CDT) - in addition to having a definite quantum signature on short scales - has been shown to reproduce important features of the classical theory on large scales. This article recaps the most important developments in CDT of the last few years for the physically relevant case of four spacetime dimensions, and describes its status quo at present.

  6. Fermion determinants in lattice QCD

    CERN Document Server

    Johnson, C A

    2001-01-01

    The main topic of this thesis concerns efficient algorithms for the calculation of determinants of the kind of matrix typically encountered in lattice QCD. In particular an efficient method for calculating the fermion determinant is described. Such a calculation is useful to illustrate the effects of light dynamical (virtual) quarks. The methods employed in this thesis are stochastic methods, based on the Lanczos algorithm, which is used for the solution of large, sparse matrix problems via a partial tridiagonalisation of the matrix. Here an implementation is explored which requires less exhaustive treatment of the matrix than previous Lanczos methods. This technique exploits the analogy between the Lanczos tridiagonalisation algorithm and Gaussian quadrature in order to calculate the fermion determinant. A technique for determining a number of the eigenvalues of the matrix is also presented. A demonstration is then given of how one can improve upon this estimate considerably using variance reduction techniqu...

  7. Monte Carlo lattice program KIM

    International Nuclear Information System (INIS)

    The Monte Carlo program KIM solves the steady-state linear neutron transport equation for a fixed-source problem or, by successive fixed-source runs, for the eigenvalue problem, in a two-dimensional thermal reactor lattice. Fluxes and reaction rates are the main quantities computed by the program, from which power distribution and few-group averaged cross sections are derived. The simulation ranges from 10 MeV to zero and includes anisotropic and inelastic scattering in the fast energy region, the epithermal Doppler broadening of the resonances of some nuclides, and the thermalization phenomenon by taking into account the thermal velocity distribution of some molecules. Besides the well known combinatorial geometry, the program allows complex configurations to be represented by a discrete set of points, an approach greatly improving calculation speed

  8. Lattice Dynamics of fcc Ca

    DEFF Research Database (Denmark)

    Stassis, C.; Zaretsky, J.; Misemer, D. K.;;

    1983-01-01

    A large single crystal of FCC Ca was grown and was used to study the lattice dynamics of this divalent metal by coherent inelastic neutron scattering. The phonon dispersion curves were measured, at room temperature, along the [ξ00], [ξξ0], [ξξξ], and [0ξ1] symmetry directions. The dispersion curves...... to the propagation of elastic waves. The frequencies of the T1[ξξ0] branch for ξ between approximately 0.5 and 0.8 are slightly above the velocity-of-sound line determined from the low-frequency measurements. Since a similar effect has been observed in FCC Yb, it is natural to assume that the anomalous dispersion...

  9. Lattice image studies of ordered alloys

    International Nuclear Information System (INIS)

    Lattice imaging in electron microscopy was successfully applied to the study of ordering in alloys. The approach included computer simulation (Mg3Cd), study of atomic arrangements near ordered lattice defects (Ni4Mo), fringe changes during phase transformation, and identification of fringe periodicities in alloys quenched from above the critical ordering temperature. (U.S.)

  10. Compact lattice QED with Wilson fermions

    International Nuclear Information System (INIS)

    We study the phase structure and the chiral limit of 4d compact lattice QED with Wilson fermions (both dynamical and quenched). We use the standard Wilson gauge action and also a modified one suppressing lattice artifacts. Different techniques and observables to locate the chiral limit are discussed. (orig.)

  11. Two-color surface lattice solitons

    OpenAIRE

    Xu, Zhiyong; Kivshar, Yuri S.

    2008-01-01

    We study the properties of surface solitons generated at the edge of a semi-infinite photonic lattice in nonlinear quadratic media, namely two-color surface lattice solitons. We analyze the impact of phase mismatch on existence and stability of surface modes, and find novel classes of two-color twisted surface solitons which are stable in a large domain of their existence.

  12. Quantum theory and the lattice join

    International Nuclear Information System (INIS)

    An informal explanation is presented of Birkhoff's and von Neumann's proposal according to which it is necessary, due to quantum theory, to replace the well-known lattice of properties, which is a heritage from George Boole, by a new quantum lattice of properties mirroring the structure of the Hilbert space. (Z.S.). 4 figs., 12 refs

  13. Lattice dynamics of ferromagnetic superconductor UGe2

    Indian Academy of Sciences (India)

    Satyam Shinde; Prafulla K Jha

    2008-11-01

    This paper reports the lattice dynamical study of the UGe2 using a lattice dynamical model theory based on pairwise interactions under the framework of the shell model. The calculated phonon dispersion curves and phonon density of states are in good agreement with the measured data.

  14. Secrecy Gain: a Wiretap Lattice Code Design

    CERN Document Server

    Belfiore, Jean-Claude

    2010-01-01

    We propose the notion of secrecy gain as a code design criterion for wiretap lattice codes to be used over an additive white Gaussian noise channel. Our analysis relies on the error probabilites of both the legitimate user and the eavesdropper. We focus on geometrical properties of lattices, described by their theta series, to characterize good wiretap codes.

  15. Strongly correlated electrons on frustrated lattices

    Directory of Open Access Journals (Sweden)

    P. Fulde

    2008-06-01

    Full Text Available  We give an overview of recent work on charge degrees of freedom of strongly correlated electrons on geometrically frustrated lattices. Special attention is paid to the checkerboard lattice, i.e., the two-dimensional version of a pyrochlore lattice and to the kagomé lattice. For the checkerboard lattice it is shown that at half filling when spin degrees of freedom are neglected and at quarter filling when they are included excitations with fractional charges ±e/2 may exist. The same holds true for the three-dimensional pyrochlore lattice. In the former case the fractional charges are confined. The origin of the weak, constant confining force is discussed and some similarities to quarks and to string theory are pointed out. For the checkerboard lattice a formulation in terms of a compact U(1 gauge theory is described. Furthermore a new kinetic mechanism for ferromagnetism at special fillings of a kagomé lattice is discussed.

  16. Resummation of Cactus Diagrams in Lattice QCD

    CERN Document Server

    Panagopoulos, H

    1998-01-01

    We show how to perform a resummation, to all orders in perturbation theory, of a certain class of gauge invariant diagrams in Lattice QCD. These diagrams are often largely responsible for lattice artifacts. Our resummation leads to an improved perturbative expansion. Applied to a number of cases of interest, this expansion yields results remarkably close to corresponding nonperturbative estimates.

  17. Minimal Varieties of Representable Commutative Residuated Lattices

    Czech Academy of Sciences Publication Activity Database

    Horčík, Rostislav

    2012-01-01

    Roč. 100, č. 6 (2012), s. 1063-1078. ISSN 0039-3215 R&D Projects: GA ČR GAP202/10/1826 Institutional research plan: CEZ:AV0Z10300504 Keywords : commutative residuated lattice * subvariety lattice * minimal variety * substructural logic * maximally consistent logic Subject RIV: BA - General Mathematics Impact factor: 0.342, year: 2012

  18. Soliton control in fading optical lattices

    OpenAIRE

    Kartashov, Yaroslav V.; Vysloukh, Victor A.; Torner, Lluis

    2006-01-01

    We predict new phenomena, such as soliton steering and soliton fission, in optical lattices that fade away exponentially along the propagation direction. Such lattices, featuring tunable decay rates, arise in photorefractive crystals in the wavelength range 360-400 nm. We show that the predicted phenomena offer different opportunities for soliton control.

  19. Beautiful mass predictions from scalar lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Samuel, S.; Moriarty, K.J.M.

    1986-07-31

    Scalar lattice QCD methods are used to accurately predict the masses of hadrons with beauty, that is, states which contain a b quark. These states have not yet been seen in the laboratory. The accuracy of the predictions (approx.=25 MeV) make the calculation a good test of lattice methods as well as providing useful guidance for experimentalists.

  20. The contact polytope of the Leech lattice

    OpenAIRE

    Dutour Sikiric, M.; Schuermann, A.; Vallentin, Frank

    2010-01-01

    The contact polytope of a lattice is the convex hull of its shortest vectors. In this paper we classify the facets of the contact polytope of the Leech lattice up to symmetry. There are 1, 197, 362, 269, 604, 214, 277, 200 many facets in 232 orbits.

  1. Ultracold quantum gases in triangular optical lattices

    International Nuclear Information System (INIS)

    Over recent years, exciting developments in the field of ultracold atoms confined in optical lattices have led to numerous theoretical proposals devoted to the quantum simulation of problems e.g. known from condensed matter physics. Many of those ideas demand experimental environments with non-cubic lattice geometries. In this paper, we report on the implementation of a versatile three-beam lattice allowing for the generation of triangular as well as hexagonal optical lattices. As an important step, the superfluid-Mott insulator (SF-MI) quantum phase transition has been observed and investigated in detail in this lattice geometry for the first time. In addition to this, we study the physics of spinor Bose-Einstein condensates (BEC) in the presence of the triangular optical lattice potential, especially spin changing dynamics across the SF-MI transition. Our results suggest that, below the SF-MI phase transition, a well-established mean-field model describes the observed data when renormalizing the spin-dependent interaction. Interestingly, this opens up new perspectives for a lattice-driven tuning of a spin dynamics resonance occurring through the interplay of the quadratic Zeeman effect and spin-dependent interaction. Finally, we discuss further lattice configurations that can be realized with our setup.

  2. Ultracold quantum gases in triangular optical lattices

    Energy Technology Data Exchange (ETDEWEB)

    Becker, C; Soltan-Panahi, P; Doerscher, S; Sengstock, K [Institut fuer Laserphysik, Universitaet Hamburg, Hamburg D-22761 (Germany); Kronjaeger, J; Bongs, K, E-mail: cbecker@physnet.uni-hamburg.d [MUARC, School of Physics and Astronomy, University of Birmingham, Edgbaston, Birmingham B15 2TT (United Kingdom)

    2010-06-15

    Over recent years, exciting developments in the field of ultracold atoms confined in optical lattices have led to numerous theoretical proposals devoted to the quantum simulation of problems e.g. known from condensed matter physics. Many of those ideas demand experimental environments with non-cubic lattice geometries. In this paper, we report on the implementation of a versatile three-beam lattice allowing for the generation of triangular as well as hexagonal optical lattices. As an important step, the superfluid-Mott insulator (SF-MI) quantum phase transition has been observed and investigated in detail in this lattice geometry for the first time. In addition to this, we study the physics of spinor Bose-Einstein condensates (BEC) in the presence of the triangular optical lattice potential, especially spin changing dynamics across the SF-MI transition. Our results suggest that, below the SF-MI phase transition, a well-established mean-field model describes the observed data when renormalizing the spin-dependent interaction. Interestingly, this opens up new perspectives for a lattice-driven tuning of a spin dynamics resonance occurring through the interplay of the quadratic Zeeman effect and spin-dependent interaction. Finally, we discuss further lattice configurations that can be realized with our setup.

  3. Parrondo games as lattice gas automata

    OpenAIRE

    Meyer, David A.; Blumer, Heather

    2001-01-01

    Parrondo games are coin flipping games with the surprising property that alternating plays of two losing games can produce a winning game. We show that this phenomenon can be modelled by probabilistic lattice gas automata. Furthermore, motivated by the recent introduction of quantum coin flipping games, we show that quantum lattice gas automata provide an interesting definition for quantum Parrondo games.

  4. Lattice Platonic Solids and their Ehrhart polynomial

    Directory of Open Access Journals (Sweden)

    E. J. Ionascu

    2013-01-01

    Full Text Available First, we calculate the Ehrhart polynomial associated to an arbitrary cube with integer coordinates for its vertices. Then, we use this result to derive relationships between the Ehrhart polynomials for regular lattice tetrahedra and those for regular lattice octahedra. These relations allow one to reduce the calculation of these polynomials to only one coefficient.

  5. The Pfaff lattice on symplectic matrices

    Energy Technology Data Exchange (ETDEWEB)

    Kodama, Yuji [Department of Mathematics, Ohio State University, Columbus, OH 43210 (United States); Pierce, Virgil U, E-mail: kodama@math.ohio-state.ed, E-mail: piercevu@utpa.ed [Department of Mathematics, University of Texas-Pan American, Edinburg, TX 78539 (United States)

    2010-02-05

    The Pfaff lattice is an integrable system arising from the SR-group factorization in an analogous way to how the Toda lattice arises from the QR-group factorization. In our earlier paper (Kodama and Pierce 2007 Int. Math. Res. Not. (arXiv:0705.0510)), we studied the Pfaff lattice hierarchy for the case where the Lax matrix is defined to be a lower Hessenberg matrix. In this paper we deal with the case of a symplectic lower Hessenberg Lax matrix, this forces the Lax matrix to take a 2 x 2 block tridiagonal shape. We then show that the odd members of the Pfaff lattice hierarchy are trivial, while the even members are equivalent to the indefinite Toda lattice hierarchy defined in Kodama and Ye (1996 Physica D 91 321-39). This is analogous to the case of the Toda lattice hierarchy in relation to the Kac-van Moerbeke system. In the case with the initial matrix having only real or imaginary eigenvalues, the fixed points of the even flows are given by 2 x 2 block diagonal matrices with zero diagonals. We also consider a family of skew-orthogonal polynomials with a symplectic recursion relation related to the Pfaff lattice and find that they are succinctly expressed in terms of orthogonal polynomials appearing in the indefinite Toda lattice.

  6. Producing Bose condensates using optical lattices

    OpenAIRE

    Olshanii, Maxim; Weiss, David

    2002-01-01

    We relate the entropies of ensembles of atoms in optical lattices to atoms in simple traps. We then determine which ensembles of lattice-bound atoms will adiabatically transform into a Bose condensate. This shows a feasible approach to Bose condensation without evaporative cooling.

  7. Different lattice geometries with synthetic dimension

    OpenAIRE

    Suszalski, Dominik; Zakrzewski, Jakub

    2016-01-01

    The possibility of creating different geometries with the help of an extra synthetic dimension in optical lattices is studied. Additional linear potential and Raman assisted tunnelings are used to engineer well controlled tunnelings between available states. The great flexibility of the system allows us to obtain different geometries of synthetic lattices with possibility of adding synthetic gauge fields.

  8. Distribution of angles in hyperbolic lattices

    DEFF Research Database (Denmark)

    Risager, Morten Skarsholm; Truelsen, Jimi Lee

    2010-01-01

    We prove an effective equidistribution result about angles in a hyperbolic lattice. We use this to generalize a result from the study by Boca.......We prove an effective equidistribution result about angles in a hyperbolic lattice. We use this to generalize a result from the study by Boca....

  9. Distribution of Angles in Hyperbolic Lattices

    DEFF Research Database (Denmark)

    S. Risager, Morten; L. Truelsen, Jimi

    2008-01-01

    We prove an effective equidistribution result about angles in a hyperbolic lattice. We use this to generalize a result due to F. P. Boca.......We prove an effective equidistribution result about angles in a hyperbolic lattice. We use this to generalize a result due to F. P. Boca....

  10. Lattice Platonic Solids and their Ehrhart polynomial

    CERN Document Server

    Ionascu, Eugen J

    2011-01-01

    First, we calculate the Ehrhart polynomial associated to an arbitrary cube with integer coordinates for its vertices. Then, we use this result to derive relationships between the Ehrhart polynomials for regular lattice tetrahedrons and those for regular lattice octahedrons. These relations allow one to reduce the calculation of these polynomials to only one coefficient.

  11. Competing mechanisms for ordering tendencies in BCC CuAuZn{sub 2} and FCC AuFe alloys

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, D.D.; Althoff, J.D. [Sandia National Labs., Livermore, CA (United States); Staunton, J.B.; Ling, M.F. [Warwick Univ., Coventry (United Kingdom). Dept. of Physics; Pinski, F.J. [Cincinnati Univ, OH (United States). Dept. of Physics

    1995-07-01

    We have briefly discussed the ASRO (atomic short-range order) in AuFe and CuAuZn{sub 2}. General points are that (1) we have implemented a first-principles theory of ASRO in N-component alloys which allows determination of the electronic origins of said ASRO; (2) such calculations can provide much information on the high- and (sometimes) low-temperature alloys; and (3) this approach has identified the origin for the novel special-point ASRO in AuFe. Displacement effects, i.e., non-rigid lattice effects, as well as the other contributions beyond band-energy, are being incorporated into the multicomponent alloy calculations. Such improvements will allow us to investigate other alloys, where charge effects may play a role, to ``design`, for example, higher temperature intermetallics through alloying.

  12. Supersymmetry on a space-time lattice

    International Nuclear Information System (INIS)

    In this thesis the WZ model in one and two dimensions has been thoroughly investigated. With the help of the Nicolai map it was possible to construct supersymmetrically improved lattice actions that preserve one of several supersymmetries. For the WZ model in one dimension SLAC fermions were utilized for the first time leading to a near-perfect elimination of lattice artifacts. In addition the lattice superpotential does not get modified which in two dimensions becomes important when further (discrete) symmetries of the continuum action are considered. For Wilson fermions two new improvements have been suggested and were shown to yield far better results than standard Wilson fermions concerning lattice artifacts. In the one-dimensional theory Ward Identities were studied.However, supersymmetry violations due to broken supersymmetry could only be detected at coarse lattices and very strong couplings. For the two-dimensional models a detailed analysis of supersymmetric improvement terms was given, both for Wilson and SLAC fermions. (orig.)

  13. Counting lattice animals in high dimensions

    International Nuclear Information System (INIS)

    We present an implementation of Redelemeier's algorithm for the enumeration of lattice animals in high-dimensional lattices. The implementation is lean and fast enough to allow us to extend the existing tables of animal counts, perimeter polynomials and series expansion coefficients in d-dimensional hypercubic lattices for 3 ≤ d ≤ 10. From the data we compute formulae for perimeter polynomials for lattice animals of size n ≤ 11 in arbitrary dimension d. When amended by combinatorial arguments, the new data suffice to yield explicit formulae for the number of lattice animals of size n ≤ 14 and arbitrary d. We also use the enumeration data to compute numerical estimates for growth rates and exponents in high dimensions that agree very well with Monte Carlo simulations and recent predictions from field theory

  14. Fast Lattice Monte Carlo Simulations of Polymers

    Science.gov (United States)

    Wang, Qiang; Zhang, Pengfei

    2014-03-01

    The recently proposed fast lattice Monte Carlo (FLMC) simulations (with multiple occupancy of lattice sites (MOLS) and Kronecker δ-function interactions) give much faster/better sampling of configuration space than both off-lattice molecular simulations (with pair-potential calculations) and conventional lattice Monte Carlo simulations (with self- and mutual-avoiding walk and nearest-neighbor interactions) of polymers.[1] Quantitative coarse-graining of polymeric systems can also be performed using lattice models with MOLS.[2] Here we use several model systems, including polymer melts, solutions, blends, as well as confined and/or grafted polymers, to demonstrate the great advantages of FLMC simulations in the study of equilibrium properties of polymers.

  15. Ising antiferromagnet on the Archimedean lattices

    Science.gov (United States)

    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.

  16. Cold collisions in dissipative optical lattices

    CERN Document Server

    Piilo, J

    2004-01-01

    In the past, light-assisted cold collisions between laser cooled atoms have been widely studied in magneto-optical atom traps (MOTs). We describe here theoretical studies of dynamical interactions, specifically cold collisions, between atoms trapped in near-resonant, dissipative optical lattices. The developed quantum-mechanical model is based on Monte Carlo wave-function simulations and combines atomic cooling and collision dynamics in a single framework. It turns out, that the radiative heating mechanism affects the dynamics of atomic cloud in a red-detuned lattice in a way that is not directly expected from the MOT studies. The optical lattice and position dependent light-matter coupling introduces selectivity of collision partners. Atoms, which are most mobile and energetic, are strongly favored to participate in collisions, and are more often ejected from the lattice, than the slow ones in the laser parameter region selected for study. For blue-detuned lattices, we study how optical shielding emerges as ...

  17. Supersymmetry on a space-time lattice

    Energy Technology Data Exchange (ETDEWEB)

    Kaestner, Tobias

    2008-10-28

    In this thesis the WZ model in one and two dimensions has been thoroughly investigated. With the help of the Nicolai map it was possible to construct supersymmetrically improved lattice actions that preserve one of several supersymmetries. For the WZ model in one dimension SLAC fermions were utilized for the first time leading to a near-perfect elimination of lattice artifacts. In addition the lattice superpotential does not get modified which in two dimensions becomes important when further (discrete) symmetries of the continuum action are considered. For Wilson fermions two new improvements have been suggested and were shown to yield far better results than standard Wilson fermions concerning lattice artifacts. In the one-dimensional theory Ward Identities were studied.However, supersymmetry violations due to broken supersymmetry could only be detected at coarse lattices and very strong couplings. For the two-dimensional models a detailed analysis of supersymmetric improvement terms was given, both for Wilson and SLAC fermions. (orig.)

  18. Lattice kinetic simulation of nonisothermal magnetohydrodynamics.

    Science.gov (United States)

    Chatterjee, Dipankar; Amiroudine, Sakir

    2010-06-01

    In this paper, a lattice kinetic algorithm is presented to simulate nonisothermal magnetohydrodynamics in the low-Mach number incompressible limit. The flow and thermal fields are described by two separate distribution functions through respective scalar kinetic equations and the magnetic field is governed by a vector distribution function through a vector kinetic equation. The distribution functions are only coupled via the macroscopic density, momentum, magnetic field, and temperature computed at the lattice points. The novelty of the work is the computation of the thermal field in conjunction with the hydromagnetic fields in the lattice Boltzmann framework. A 9-bit two-dimensional (2D) lattice scheme is used for the numerical computation of the hydrodynamic and thermal fields, whereas the magnetic field is simulated in a 5-bit 2D lattice. Simulation of Hartmann flow in a channel provides excellent agreement with corresponding analytical results. PMID:20866540

  19. A lattice approach to spinorial quantum gravity

    Science.gov (United States)

    Renteln, Paul; Smolin, Lee

    1989-01-01

    A new lattice regularization of quantum general relativity based on Ashtekar's reformulation of Hamiltonian general relativity is presented. In this form, quantum states of the gravitational field are represented within the physical Hilbert space of a Kogut-Susskind lattice gauge theory. The gauge field of the theory is a complexified SU(2) connection which is the gravitational connection for left-handed spinor fields. The physical states of the gravitational field are those which are annihilated by additional constraints which correspond to the four constraints of general relativity. Lattice versions of these constraints are constructed. Those corresponding to the three-dimensional diffeomorphism generators move states associated with Wilson loops around on the lattice. The lattice Hamiltonian constraint has a simple form, and a correspondingly simple interpretation: it is an operator which cuts and joins Wilson loops at points of intersection.

  20. Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices

    Science.gov (United States)

    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.