The Quantum Dynamics of a Dilute Gas in a 3D BCC Optical Lattice
NASA Astrophysics Data System (ADS)
Reichl, Linda; Boretz, Yingyue
2015-03-01
The classical and quantum dynamics of a dilute gas of rubidium atoms, in a 3D body-centered cubic optical lattice, is studied for a range of polarizations of the laser beams forming the lattice. The relative polarization of the lasers determines the the structure of the potential energy seen by the rubidium atoms. If three pairs of in-phase mutually perpendicular laser beams, with the same wavelength, form the lattice, only a limited range of possible couplings can be realized in the lab. We have determined the band structure of the BCC optical lattice for all theoretically possible couplings, and find that the band structure for lattices realizable in the lab, differs significantly from that expected for a BCC crystal. As coupling is increased, the lattice becomes increasingly chaotic and it becomes possible to produce band structure that has qualitative similarity to a BCC. Welch Foundation
NASA Astrophysics Data System (ADS)
Tamura, Ryuji
2015-03-01
We investigated and clarified the superstructures formed by tetrahedra in the bcc lattice within the framework of second-order transitions. Compliance with both the Landau and Lifshitz conditions was investigated for all possible superstructures and, based on this, we demonstrate that bcc crystals that contain tetrahedra at an inversion center can exhibit a variety of second-order transitions, which are regarded as a new type of diffusionless order-disorder transition with antiferroic orientational orders. Finally, we show that the transition gives rise to a new glassy state. Breaking of the local inversion symmetry may lead to a new orientational glass, which is reminiscent of spin glasses in magnetism.
The sign-factor of the 3D Ising model on dual BCC lattice
NASA Astrophysics Data System (ADS)
Khachatryan, Sh.; Sedrakyan, A.
2002-01-01
We modify the two-dimensional model for the sign-factor of the regular 3D Ising model (3DIM) presented by Kavalov and Sedrakyan (Phys. Lett. 173B (1986) 449 and Nucl. Phys. 285B (1987) 264) for the case of dual to body centered cubic (DBCC) three-dimensional lattice. The advantage of this lattice is in an absence of self-intersections of the two-dimensional surfaces embedded there. We investigate simpler case of the model with scalar fermions (instead of SU(2) needed for 3DIM) and have found it's spectrum, which appeared to be massless. We reformulate the model by use of R-matrix formalism and a new interesting structure appears in a necessity to introduce three-particle R(3)ijk-matrices. We formulate the integrability property of the model for more general case.
Helium-vacancy cluster in a single bcc iron crystal lattice
NASA Astrophysics Data System (ADS)
Gao, N.; Victoria, M.; Chen, J.; Van Swygenhoven, H.
2011-06-01
The properties of the cluster HenV, an iron vacancy with an increasing number of He atoms, is studied with molecular statics and molecular dynamics simulations. A study of the binding energy of the self-interstitial atom (SIA) and the He, shows that from n = 6 the HenV cluster is stable and cannot shrink anymore, and from n = 16 the HenV2 cluster is stabilized by the emission of SIA in the form of a lang110rang dumbbell. Calculation of the pressure exercised by the HenV cluster shows local peak normal stress and shear stress values up to 9 GPa and 4 GPa, respectively. The local configurations of HenV suggest that with increasing helium content, a high symmetry configuration close to a face centered cubic lattice is formed.
NASA Astrophysics Data System (ADS)
Jacobs, Michel H. G.; Schmid-Fetzer, Rainer
2010-12-01
We use a lattice vibrational technique to derive thermophysical and thermochemical properties of the pure elements aluminum and iron in pressure-temperature space. This semi-empirical technique is based on either the Mie-Grüneisen-Debye (MGD) approach or an extension of Kieffer's model to incorporate details of the phonon spectrum. It includes treatment of intrinsic anharmonicity, electronic effects based on the free electron gas model, and magnetic effects based on the Calphad approach. We show that Keane's equation of state for the static lattice is better suitable to represent thermodynamic data for aluminum from 1 bar to pressures in the multi-megabar region relative to Vinet's universal and the Birch-Murnaghan equation of state. It appears that the MGD and Mie-Grüneisen-Kieffer approach produce similar results, but that the last one better represents heat capacity below room temperature. For iron we show that the high temperature behavior of thermal expansivity can be explained within the Calphad approach by a pressure-dependent Curie temperature with a slope between -1 and 0 K/GPa.
Metastable bcc phase formation in the Nb-Cr system
Thoma, D.J.; Schwarz, R.B.; Perepezko, J.H.; Plantz, D.H.
1993-08-01
Extended metastable bcc solid solutions of Nb-Xat.%Cr (X = 35, 50, 57, 77, 82, and 94) were synthesized by two-anvil splat-quenching. In addition, bcc (Nb-67at.%Cr) was prepared by mechanically alloying mixtures of niobium and chromium powders. The lattice parameters were measured by X-ray diffraction and the Young`s moduli were measured by low-load microindentation. The composition dependence of the lattice parameters and elastic moduli show a positive deviation with respect to a rule of mixtures. During continuous heating at 15C/min., the metastable precursor bcc phases decomposed at temperatures above 750C to uniformly refined microstructures.
NASA Astrophysics Data System (ADS)
Gai, Xiao; Smith, Roger; Kenny, S. D.
2016-03-01
The properties of inert gas bubbles in bcc Fe is examined using a combination of static energy minimisation, molecular dynamics and barrier searching methods with empirical potentials. Static energy minimisation techniques indicate that for small Ar and Xe bubbles, the preferred gas to vacancy ratio at 0 K is about 1:1 for Ar and varies between 0.5:1 and 0.9:1 for Xe. In contrast to interstitial He atoms and small He interstitial clusters, which are highly mobile in the lattice, Ar and Xe atoms prefer to occupy substitutional sites and any interstitials present in the lattice soon displace Fe atoms and become substitutional. If a pre-existing bubble is present then there is a capture radius around a bubble which extends up to the 6th neighbour position. Collision cascades can also enlarge an existing bubble by the capture of vacancies. Ar and Xe can diffuse through the lattice through vacancy driven mechanisms but with relatively high energy barriers of 1.8 and 2.0 eV respectively. This indicates that Ar and Xe bubbles are much harder to form than bubbles of He and that such gases produced in a nuclear reaction would more likely be dispersed at substitutional sites without the help of increased temperature or radiation-driven mechanisms.
Free energy contributions to the hcp-bcc transformation in transition metals
Moroni, E.G.; Grimvall, G.; Jarlborg, T.
1996-04-01
The electronic and vibrational free energies of some hcp and bcc transition metals are computed {ital ab} {ital initio}. The vibrational part is obtained from a total-energy calculation over lattices with atoms randomly displaced according to a Gaussian distribution. The relative importance of electronic and vibrational excitations in the stabilization of the high-temperature bcc structure is clarified. {copyright} {ital 1996 The American Physical Society.}
Some phonon effects in S(q) for bcc metals
NASA Astrophysics Data System (ADS)
Rosenfeld, A. M.; Stott, M. J.
1990-10-01
The static structure factor S(q) of solid bcc metals is investigated within the harmonic lattice approximation. Fine structure found in the diffuse background of S(q) is studied for the alkali metals and for Nb and Mo using realistic force constants that are consistent with observed phonon spectra. Ancillary peaks in S(q) between Bragg peaks previously found for Li and Na along high-symmetry directions in q space are shown to result from extended structure in S(q). These well-defined features that extend from Bragg peaks, and in some cases span them, are readily accounted for in terms of the frequencies and polarizations of the phonons. These features are in turn related to particular lattice deformations that occur in common phase transformations of the bcc lattice. A relationship is noted between the calculated structure and similar features observed in neutron- and x-ray-scattering studies of the martensitic transformation in the alkali metals, charge-density waves in K, and the ω phase in Zr-Nb alloys.
NASA Astrophysics Data System (ADS)
Burghardt, Wesley; McCready, Erica
We report in situ small-angle x-ray scattering (SAXS) investigations of a spherically-ordered block copolymer melt with a low styrene content (13%) resulting in spherical polystyrene microdomains ordered in BCC lattice. Melt annealing after clearing above the ODT produces ordered samples that have a macroscopically random orientation distribution of BCC 'grains'. Melt samples are subjected to uniaxial extensional flow in a counter-rotating drum extensional flow fixture housed in an oven with synchrotron x-ray access. During flow, initially isotropic diffraction rings in SAXS patterns become deformed, reflecting distortion of the BCC lattice. Diffracted intensity also concentrates azimuthally, indicating macroscopic alignment of the BCC lattice. There is evidence that extensional flow leads to progressive disordering of the BCC structure, with loss of higher order peaks and the emergence of a diffuse 'halo' of scattering. While the primary diffraction peak is visible in directions parallel and perpendicular to the stretching direction, the deformation of the lattice d-spacing follows affine deformation. Indications of ordering persist to higher strains in samples stretched at higher extension rates, and evidence of affine lattice deformation persists to very high strains (Hencky
First-principles study of interactions between substitutional solutes in bcc iron
NASA Astrophysics Data System (ADS)
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.
Combined molecular dynamics-spin dynamics simulations of bcc iron
Perera, Meewanage Dilina N; Yin, Junqi; Landau, David P; Nicholson, Don M; Stocks, George Malcolm; Eisenbach, Markus; Brown, Greg
2014-01-01
Using a classical model that treats translational and spin degrees of freedom on an equal footing, we study phonon-magnon interactions in BCC iron with combined molecular and spin dynamics methods. The atomic interactions are modeled via an empirical many-body potential while spin dependent interactions are established through a Hamiltonian of the Heisenberg form with a distance dependent magnetic exchange interaction obtained from first principles electronic structure calculations. The temporal evolution of translational and spin degrees of freedom was determined by numerically solving the coupled equations of motion, using an algorithm based on the second order Suzuki-Trotter decomposition of the exponential operators. By calculating Fourier transforms of space- and time-displaced correlation functions, we demonstrate that the the presence of lattice vibrations leads to noticeable softening and damping of spin wave modes. As a result of the interplay between lattice and spin subsystems, we also observe additional longitudinal spin wave excitations, with frequencies which coincide with that of the longitudinal lattice vibrations.
Helium bubbles in bcc Fe and their interactions with irradiation
NASA Astrophysics Data System (ADS)
Gai, Xiao; Lazauskas, Tomas; Smith, Roger; Kenny, Steven D.
2015-07-01
The properties of helium bubbles in a body-centred cubic (bcc) Fe lattice have been examined. The atomic configurations and formation energies of different He-vacancy complexes were determined. The 0 K results show that the most energetically favourable He to Fe vacancy ratio increases from about 1:1 for approximately 5 vacancies up to about 4:1 for 36 vacancies. The formation mechanisms for small He clusters have also been considered. Isolated interstitials and small clusters can diffuse quickly through the lattice. MD simulations of randomly placed interstitial He atoms at 500 K showed clustering over the time scale of nanoseconds with He clusters containing up to 4 atoms being mobile over this time scale. He clusters containing 4 or 5 atoms were shown to eject an Fe dumbbell interstitial which could then detach from the He cluster and diffuse with the remaining He-vacancy complex being effectively immobile. Collision cascades initiated near larger bubbles showed that Fe vacancies produced by the cascades readily become part of the He-vacancy complexes. Energy barriers for He to join an existing bubble as a function of the He-vacancy ratio are also calculated. These can be larger than the diffusion barrier in the pristine lattice, but are lower when the bubbles contain excess vacancies, thus indicating that bubble growth may be kinetically constrained.
Multiscale Simulation of Plasticity in bcc Metals
NASA Astrophysics Data System (ADS)
Weygand, Daniel; Mrovec, Matous; Hochrainer, Thomas; Gumbsch, Peter
2015-07-01
Significant progress in our understanding of plasticity in body-centered cubic (bcc) metals during the last decade has enabled rigorous multiscale modeling based on quantitative physical principles. Significant advances have been made at the atomistic level in the understanding of dislocation core structures and energetics associated with dislocation glide by using high-fidelity models originating from quantum mechanical principles. These simulations revealed important details about the influence of non-Schmid (nonglide) stresses on the mobility of screw dislocations in bcc metals that could be implemented to mesoscopic discrete dislocation simulations with atomistically informed dislocation mobility laws. First applications of dislocation dynamics simulations to studies of plasticity in small-scale bcc single crystals have been performed. Dislocation dynamics simulations inspired the development of continuum models based on advanced 3D dislocation density measures with evolution equations that naturally track dislocation motion. These advances open new opportunities and perspectives for future quantitative and materials-specific multiscale simulation methods to describe plastic deformation in bcc metals and their alloys.
Heats of formation of bcc binary alloys
NASA Technical Reports Server (NTRS)
Bozzolo, Guillermo; Ferrante, John; Smith, John R.
1991-01-01
The method of Bozzolo, Ferrante and Smith is applied for the calculation of alloy energies for bcc elements. The heat of formation of several alloys is computed with the help of the Connolly-Williams method within the tetrahedron approximation. The dependence of the results on the choice of different sets of ordered structures is discussed.
Cascade morphology transition in bcc metals.
Setyawan, Wahyu; Selby, Aaron P; Juslin, Niklas; Stoller, Roger E; Wirth, Brian D; Kurtz, Richard J
2015-06-10
Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, b, in the defect production curve as a function of cascade energy (N(F) ~ E(MD)(b)). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, μ, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of μ as a function of displacement threshold energy, E(d), is presented for bcc metals. PMID:25985256
Cascade morphology transition in bcc metals
Setyawan, Wahyu; Selby, A.; Juslin, Niklas; Stoller, Roger E.; Wirth, Brian D.; Kurtz, Richard J.
2015-06-10
Energetic atom collisions in solids induce shockwaves with complex morphologies. In this paper, we establish the existence of a morphological transition in such cascades. The order parameter of the morphology is defined as the exponent, $b$, in the defect production curve as a function of cascade energy ($N_F$$ \\sim$$E_{MD}^b$). Response of different bcc metals can be compared in a consistent energy domain when the energy is normalized by the transition energy, $\\mu$, between the high- and the low-energy regime. Using Cr, Fe, Mo and W data, an empirical formula of $\\mu$ as a function of displacement threshold energy, $E_d$, is presented for bcc metals.
Sound velocities of bcc-Fe and Fe0.85Si0.15 alloy at high pressure and temperature
NASA Astrophysics Data System (ADS)
Liu, Jin; Lin, Jung-Fu; Alatas, Ahmet; Bi, Wenli
2014-08-01
Studying the velocity-density profiles of iron and iron-silicon alloy at high pressures and temperatures is critical for understanding the Earth’s core as well as the interiors of other planetary bodies. Here we have investigated the compressional wave velocity (VP) and density (ρ) profiles of polycrystalline bcc-Fe and Fe0.85Si0.15 alloy (8 wt.% Si) using in situ high-energy resolution inelastic X-ray scattering (HERIX) and synchrotron X-ray diffraction spectroscopies in an externally-heated diamond anvil cell (EHDAC) up to 15 GPa and 700 K. Based on the measured velocity-density (VP-ρ) and velocity-pressure (VP-P) relations of bcc-Fe at simultaneous high pressure and temperature (P-T) conditions, our results show a strong VP reduction at elevated temperatures at a constant density. Comparison of the VP-ρ profiles between the bcc-Fe and bcc-Fe0.85Si0.15 alloy indicates that the alloying effect of additional 8 wt.% Si on the VP-ρ relationship of bcc-Fe is predominant via a constant density decrease of approximately 0.6 g/cm3 (7%). Compared with the literature velocity results for bcc and hcp Fe-Si alloys, the bcc-Fe and Fe-Si alloys exhibit higher VP than their hcp phase counterparts at the given bcc-hcp transition pressures. Our results here strongly support the notion that high temperature has a strong effect on the VP of Fe and that the VP-ρ profile of Fe can be affected by structural and magnetic transitions. Analyses on literature elastic constants of the bcc Fe-Si alloys, as a function of P-T and Si content, show that the bcc phase displays extremely high VP anisotropy of 16-30% and VS splitting anisotropy of 40-90% at high temperatures, while the addition of Si further enhances the anisotropy. Due to the extremely high elastic anisotropy of the bcc Fe-Si alloy, a certain portion of the bcc Fe-Si alloy with the lattice-preferred orientation may produce VP and VS anisotropies to potentially account for the observed seismic anisotropy in the inner core.
Tuning ideal tensile strengths and intrinsic ductility of bcc refractory alloys.
Qi, Liang; Chrzan, D C
2014-03-21
An important theoretical ductility criterion for group V and VI metal-based refractory alloys in body-centered cubic (bcc) lattices is the mechanical failure mode of their perfect crystals under tension along the weakest direction [100]. Pure Mo and W fail by cleavage and are deemed intrinsically brittle. However, first-principles calculations show that alloying with group IV or V transition metals can transform these materials into ones that display intrinsically ductile behavior, failing in shear under [100] tension. Remarkably, this transition can be understood as an electron filling effect with the intrinsically ductile response the manifestation of a Jahn-Teller distortion. PMID:24702389
Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M.
2013-02-01
It is well known that screw dislocation motion dominates the plastic deformation in body-centered-cubic metals at low temperatures. The nature of the nonplanar structure of screw dislocations gives rise to high lattice friction, which results in strong temperature and strain rate dependence of plastic flow. Thus the nature of the Peierls potential, which is responsible for the high lattice resistance, is an important physical property of the material. However, current empirical potentials give a complicated picture of the Peierls potential. Here, we investigate the nature of the Peierls potential using density functional theory in the bcc transition metals. The results show that the shape of the Peierls potential is sinusoidal for every material investigated. Furthermore, we show that the magnitude of the potential scales strongly with the energy per unit length of the screw dislocation in the material.
Lattice Green's functions in all dimensions
NASA Astrophysics Data System (ADS)
Guttmann, Anthony J.
2010-07-01
We give a systematic treatment of lattice Green's functions (LGF) on the d-dimensional diamond, simple cubic, body-centred cubic and face-centred cubic lattices for arbitrary dimensionality d >= 2 for the first three lattices, and for 2 <= d <= 5 for the hyper-fcc lattice. We show that there is a close connection between the LGF of the d-dimensional hyper-cubic lattice and that of the (d - 1)-dimensional diamond lattice. We give constant-term formulations of LGFs for each of these lattices in all dimensions. Through a still under-developed connection with Mahler measures, we point out an unexpected connection between the coefficients of the sc, bcc and diamond LGFs and some Ramanujan-type formulae for 1/π.
BCC skin cancer diagnosis based on texture analysis techniques
NASA Astrophysics Data System (ADS)
Chuang, Shao-Hui; Sun, Xiaoyan; Chang, Wen-Yu; Chen, Gwo-Shing; Huang, Adam; Li, Jiang; McKenzie, Frederic D.
2011-03-01
In this paper, we present a texture analysis based method for diagnosing the Basal Cell Carcinoma (BCC) skin cancer using optical images taken from the suspicious skin regions. We first extracted the Run Length Matrix and Haralick texture features from the images and used a feature selection algorithm to identify the most effective feature set for the diagnosis. We then utilized a Multi-Layer Perceptron (MLP) classifier to classify the images to BCC or normal cases. Experiments showed that detecting BCC cancer based on optical images is feasible. The best sensitivity and specificity we achieved on our data set were 94% and 95%, respectively.
The nanostructure and hydrogenation reaction of Mg50Co50 BCC alloy prepared by ball-milling.
Matsuda, J; Shao, H; Nakamura, Y; Akiba, E
2009-05-20
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. PMID:19420663
The nanostructure and hydrogenation reaction of Mg50Co50 BCC alloy prepared by ball-milling
NASA Astrophysics Data System (ADS)
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.
Thermodynamics of plastic flow of BCC metals from atomistic studies of isolated screw dislocations
NASA Astrophysics Data System (ADS)
Gröger, Roman; Vitek, Vaclav
2015-03-01
The thermodynamic description of dislocation glide in BCC metals depends crucially on the shape of the Peierls barrier that 1 / 2 < 111 > screw dislocations have to overcome when moving in the lattice. While the height of this barrier can be obtained unequivocally using saddle-point search algorithms such as the Nudged Elastic Band (NEB) method, its exact shape depends on the chosen approximation of the transition pathway of the system. We formulate a procedure that allows to identify the position of the dislocation directly from the displacements of atoms in its core. We investigate the performance of this model by calculating curved paths of a 1 / 2 < 111 > screw dislocation in tungsten from a series of images obtained recently using the NEB method at zero applied stress and for positive/negative shear stresses perpendicular to the slip direction. The Peierls barriers plotted along these curved paths are shown to be quite different from those obtained previously by assuming a straight dislocation path. We demonstrate how these results can be utilized to develop a new thermodynamic model of plasticity of BCC metals that is systematically linked to the atomic-level properties of isolated 1 / 2 < 111 > screw dislocations.
Dahmen, U.
1980-11-01
In a recent communication, Bhadeshia gives an explanation of the tent-shaped surface relief effects observed in association with Widmanstatten ferrite and lower bainite. Based on his proposed explanation he concludes that the diffusional fcc{yields}bcc transformation tn steel takes place by a displacive mechanism. This conclusion is disputed by Aaronson in a letter following that of Bhadeshia by showing that the experimentally observed orientation relationships are different from the one ( Nishyama-Wassermann ( N-W) , necessary for Bhadeshia' s mechanism. He therefore holds that the transformation is purely diffusional and that "any attempts to understand diffusional phase transformations in terms of a shear mechanism are counterproductive." The purpose of the present note is (l) to show that Bhadeshia's mechanism seems to be based on a misinterpretation of the lattice symmetries resulting from the fcc {yields} bcc transformation and cannot explain a tent-shaped surface relief even if the N-W orientation relationship is followed, and (2) to suggest that attempts to formally understand diffusional phase transformations in terms of shear may not always be counterproductive.
Ginzburg-Landau theory for the solid-liquid interface of bcc elements
NASA Technical Reports Server (NTRS)
Shih, W. H.; Wang, Z. Q.; Zeng, X. C.; Stroud, D.
1987-01-01
Consideration is given to a simple order-parameter theory for the interfacial tension of body-centered-cubic solids in which the principal order parameter is the amplitude of the density wave at the smallest nonzero reciprocal-lattice vector of the solid. The parameters included in the theory are fitted to the measured heat of fusion, melting temperature, and solid-liquid density difference, and to the liquid structure factor and its temperature derivative at freezing. Good agreement is found with experiment for Na and Fe and the calculated anisotropy of the surface tension among different crystal faces is of the order of 2 percent. On the basis of various assumptions about the universal behavior of bcc crystals at melting, the formalism predicts that the surface tension is proportional to the heat of fusion per surface atom.
The HCP To BCC Phase Transformation in Ti Characterized by Nanosecond Electron Microscopy
Campbell, G; LaGrange, T; King, W; Colvin, J; Ziegler, A; Browning, N; Kleinschmidt, H; Bostanjoglo, O
2005-06-21
The general class of martensitic phase transformations occurs by a rapid lattice-distortive mechanism, where kinetics and morphology of the transformation are dominated by the strain energy. Since transformation is diffusionless, phase fronts propagate through a crystal with great speed that can approach the speed of sound. We have observed a particular example of this class of phase transformation, the hexagonal close packed (HCP) to body centered cubic (BCC) transformation in titanium that is driven by a rapid increase in temperature. We have used a novel nanosecond electron microscope (the dynamic transmission electron microscope, DTEM) to acquire diffraction and imaging information on the transformation, which is driven in-situ by nanosecond laser irradiation. Using nanosecond exposure times that are possible in the DTEM, data can be collected about the transient events in these fast transformations. We have identified the phase transformation with diffraction patterns and correlated the time of the phase transformation with calculated conditions in the sample.
Dislocations With Edge Components in Nanocrystalline bcc Mo
G. M. Cheng; W. Z. Xu; W. W. Jian; H. Yuan; M. H. Tsai; Y. T. Zhu; Y. F. Zhang; Paul C. Millett
2013-07-01
We report high-resolution transmission electron microscopy (HRTEM) observation of a high density of dislocations with edge components (approximately 1016 m-2) in nanocrystalline (NC) body-centered cubic (bcc) Mo prepared by high-pressure torsion. We also observed for the first time of the 1/2 <111> and <001> pure edge dislocations in NC Mo. Crystallographic analysis and image simulations reveal that the best way using HRTEM to study dislocations with edge components in bcc systems is to take images along <110> zone axis, from which it is possible to identify 1/2 <111> pure edge dislocations, and edge components of 1/2 <111> and <001> mixed dislocations. The <001> pure edge dislocations can only be identified from <100> zone axis. The high density of dislocations with edge components is believed to play a major role in the reduction of strain rate sensitivity in NC bcc metals and alloys.
Dislocation nucleation in bcc Ta single crystals studied by nanoindentation
Biener, M M; Biener, J; Hodge, A M; Hamza, A V
2007-08-08
The study of dislocation nucleation in closed-packed metals by nanoindentation has recently attracted much interest. Here, we address the peculiarities of the incipient plasticity in body centered cubic (bcc) metals using low index Ta single-crystals as a model system. The combination of nanoindentation with high-resolution atomic force microscopy provides us with experimental atomic-scale information on the process of dislocation nucleation and multiplication. Our results reveal a unique deformation behavior of bcc Ta at the onset of plasticity which is distinctly different from that of closed-packed metals. Most noticeable, we observe only one rather than a sequence of discontinuities in the load-displacement curves. This and other differences are discussed in context of the characteristic plastic deformation behavior of bcc metals.
Theoretical elastic moduli of ferromagnetic bcc Fe alloys.
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
Hot electron spin attenuation lengths of bcc Fe34Co66—Room temperature Magnetocurrent of 1200%
NASA Astrophysics Data System (ADS)
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.
Crystallographic Lattice Boltzmann Method.
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
Crystallographic Lattice Boltzmann Method
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
Crystallographic Lattice Boltzmann Method
NASA Astrophysics Data System (ADS)
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.
Madden-Julian Oscillation simulated in BCC climate models
NASA Astrophysics Data System (ADS)
Zhao, Chongbo; Ren, Hong-Li; Song, Lianchun; Wu, Jie
2015-12-01
This study evaluates the ability of four versions BCC (Beijing Climate Center or National Climate Center) models (BCC_AGCM2.1, BCC_AGCM2.2, BCC_CSM1.1 and BCC_CSM1.1m) in simulating the MJO phenomenon using the outputs of the AMIP (Atmospheric Model Intercomparison Project) and historical runs. In general, the models can simulate some major characteristics of the MJO, such as the intensity, the periodicity, the propagation, and the temporal/spatial evolution of the MJO signals in the tropics. There are still some biases between the models and the observation/reanalysis data, such as the overestimated total intraseasonal variability, but underestimated MJO intensity, shorter significant periodicity, and excessive westward propagation. The differences in the ability of simulating the MJO between AMIP and historical experiments are also significant. Compared to the AMIP runs, the total intraseasonal variability is reduced and more realistic, however the ratio between the MJO and its westward counterpart decreases in the historical runs. This unrealistic simulation of the zonal propagation might have been associated with the greater mean precipitation over the Pacific and corresponded to the exaggeration of the South Pacific Convergence Zone structure in precipitation mean state. In contrast to the T42 versions, the improvement of model resolution demonstrate more elaborate topography, but the enhanced westward propagation signals over the Arabia Sea followed. The underestimated (overestimated) MJO variability over eastern Indian Ocean (Pacific) was assumed to be associated with the mean state. Three sets of sensitive experiments using BCC_CSM1.1m turn out to support this argument.
Lattice vibrations and instabilities in tungsten phases from electronic structure calculations
NASA Astrophysics Data System (ADS)
Grimvall, G.; Einarsdotter, K.; Sadigh, B.; Köpe, B.; Ozolinš, V.
1998-03-01
Phonon dispersion curves are calculated for bcc and fcc W, as a function of atomic volume. The range of phonon stability in the fcc phase is mapped out in the Brillouin zone. Incipient instabilities in the bcc phase are studied, and compared with related instabilities in, e.g., bcc Ti and Zr. A molecular-dynamics type analysis is also performed. Implications are discussed for binary phase diagrams AB where elements A and B have different lattice structures, one of them being dynamically unstable.
Nonadiabaticity in the iron bcc to hcp phase transformation
NASA Astrophysics Data System (ADS)
Johnson, Donald F.; Carter, Emily A.
2008-03-01
Iron is known to undergo a pressure-induced phase transition from the ferromagnetic (FM) body-centered-cubic (bcc) α-phase to the nonmagnetic (NM) hexagonal-close-packed (hcp) ɛ-phase, with a large observed pressure hysteresis whose origin is still a matter of debate. Long ago, Burgers [Physica (Amsterdam) 1, 561 (1934)] proposed an adiabatic pathway for bcc to hcp transitions involving crystal shear followed by atom shuffles. However, a quantum mechanics search in six-dimensional stress-strain space reveals a much lower energy path, where the crystal smoothly shears along the entire path while the atoms shuffle only near the transition state (TS). The energy profile for this phase transition path exhibits a cusp at the TS and closely follows bcc and hcp diabatic energy wells. Both the cusp and the overlap with diabatic energy surfaces are hallmarks of nonadiabaticity, analogous to, e.g., electron transfer (ET) reactions in liquids. Fluctuations in the positions of FM bcc iron atoms near the TS induce magnetic quenching (akin to solvent fluctuations inducing ET), which then promotes NM hcp iron formation (akin to solvent reorganization after ET). We propose that the nonadiabatic nature of this transition at the atomic scale may contribute to the observed pressure hysteresis.
The invariant line and precipitate morphology in fcc-bcc systems
Weatherly, G.C.; Zhang, W.Z. . Dept. of Materials Science and Engineering)
1994-09-01
Second-phase precipitates in many face-centered cubic-body-centered cubic (fcc-bcc) systems (e.g., Ni-Cr, Cu-Cr, Fe-Cu, and [alpha]-[gamma] stainless steels) have a lath-shaped morphology, the long axis of the lath being an invariant line of the transformation. The invariant line direction and major (habit) facet plane of the product phase can be predicted by O-lattice (O-line) models. For N-W-, and K-S-oriented precipitates, the habit plane is shown to be an unrotated plane of the transformation. This contains a single set of dislocations lying parallel to the invariant line, with their Burgers vector in the habit plane. Structural ledge models for the habit-plane interface also are considered. For the range of lattice parameter ratios of interest in this study, structural ledge and O-line models can make almost identical predictions as to the optimum habit plane. A variety of elasticity calculations for the energy of fully constrained or fully relaxed precipitates is presented. These models are shown to have limited predictive capabilities. It is suggested that better atomic matching along or near to the invariant line direction might explain the preference for K-S-related precipitates in many systems.
Dislocation dynamics: simulation of plastic flow of bcc metals
Lassila, D H
2001-02-20
This is the final report for the LDRD strategic initiative entitled ''Dislocation Dynamic: Simulation of Plastic Flow of bcc Metals'' (tracking code: 00-SI-011). This report is comprised of 6 individual sections. The first is an executive summary of the project and describes the overall project goal, which is to establish an experimentally validated 3D dislocation dynamics simulation. This first section also gives some information of LLNL's multi-scale modeling efforts associated with the plasticity of bcc metals, and the role of this LDRD project in the multiscale modeling program. The last five sections of this report are journal articles that were produced during the course of the FY-2000 efforts.
Shear Modulus and Dislocations in bcc Solid ^3He
NASA Astrophysics Data System (ADS)
Cheng, Zhi Gang; Souris, Fabien; Beamish, John
2016-05-01
The shear modulus of hcp ^4He decreases significantly above ˜ 200 mK, as ^3He impurities unbind from dislocations, unpinning them, and softening the crystal. Here we report shear modulus measurements on a fermi quantum solid: bcc ^3He. In contrast to previous low-frequency measurements, which did not show dislocation softening in this system, we have observed a drop in shear modulus, accompanied by a dissipation peak, which we attribute to the unpinning of dislocations as ^4He impurities unbind. For large stresses, impurities cannot pin the dislocations and the low temperature stiffening is suppressed. At high frequencies, the modulus changes and dissipation peaks shift to higher temperature, indicating that the unbinding is thermally activated. For a 58 bar bcc ^3He crystal, we find an activation energy of 0.27 K, smaller than the 0.7 K binding energy for ^3He impurities in hcp ^4He.
Ab initio calculations of grain boundaries in bcc metals
NASA Astrophysics Data System (ADS)
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.
Formation of dislocation loops during He clustering in bcc Fe
NASA Astrophysics Data System (ADS)
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 <111> crowdions, the latter being the most stable self-interstitial atom configuration in the presence of a He cluster.
Formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters.
Li, Guojian; Wang, Qiang; Sui, Xudong; Wang, Kai; Wu, Chun; He, Jicheng
2015-09-01
The formation of bcc and fcc during the coalescence of free and supported Fe and Ni clusters has been studied by molecular dynamics simulation using an embedded atom method. Structural evolution of the clusters, coalesced under varying temperature, Ni content and substrate conditions, was explored by interatomic energy, snapshots, pair distribution functions and bond order parameters. The results show that the formation of bcc and fcc is strongly related to Ni content, substrate and coalescence temperature. Free clusters coalesced at 1200 K form bcc at lower Ni contents with fcc forming at higher Ni concentrations and no observable coexistence of bcc and fcc. Differences in coalescence at 1000 K result from the coexistence of bcc and fcc within the Ni range of 50-70%. Free clusters supported on disordered Ni substrates were shown to transform from spherical morphology to islands of supported clusters with preferred epitaxial orientation. The Ni content required to form bcc and fcc coexistence on supported clusters at 1000 K decreased to 30-50% Ni. Free clusters possessing bcc and fcc generally stacked along the bcc (110) and fcc (111) facets, whereas supported clusters stacked along the (111) bcc and (100) fcc planes. Structural transformation was induced by clusters containing greater numbers of atoms. Spread over the substrate enhanced interatomic energy, order substrates affect the epitaxial growth direction and increase the melting points of the supported clusters. This study can be used to predict the nature of fcc and bcc formation in Fe-Ni films. PMID:26234423
Electronic selection rules controlling dislocation glide in bcc metals.
Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P; Woodward, Chris
2008-08-22
The validity of the structure-property relationships governing the low-temperature deformation behavior of many bcc metals was brought into question with recent ab initio density functional studies of isolated screw dislocations in Mo and Ta. These relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the group V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long a/<2111> screw dislocations. PMID:18764636
Electronic Selection Rules Controlling Dislocation Glide in bcc Metals
NASA Astrophysics Data System (ADS)
Jones, Travis E.; Eberhart, Mark E.; Clougherty, Dennis P.; Woodward, Chris
2008-08-01
The validity of the structure-property relationships governing the low-temperature deformation behavior of many bcc metals was brought into question with recent ab initio density functional studies of isolated screw dislocations in Mo and Ta. These relationships were semiclassical in nature, having grown from atomistic investigations of the deformation properties of the group V and VI transition metals. We find that the correct form for these structure-property relationships is fully quantum mechanical, involving the coupling of electronic states with the strain field at the core of long a/2⟨111⟩ screw dislocations.
Hierarchical Characterization of Deformation Heterogeneities inBCC crystals
Magid, Karen R.; Lilleodden, Erica T.; Tamura, Nobumichi; Florando, Jeff; Lassila, Dave; Barabash, Rozaliya I.; Morris, J.W.
2005-01-01
Deformation behavior of body-centered cubic (BCC) metals is being investigated by white beam x-ray microdiffraction to characterize the dislocation structure that results from uniaxial compression experiments. The measurements were performed on molybdenum single crystals and a tantalum bicrystal as part of a hierarchical characterization effort. Results show heterogeneities in the deformed structure and misorientation maps consistent with results obtained from Orientation Imaging Microscopy (OIM). Additionally, the technique allows for the determination of the active glide systems as well as of the dislocation densities in function of the position in the sample.
Atomistic Simulation of Defect Properties in BCC Tantalum
Yang, L H; Soderlind, P; Moriarty, J A
2002-04-19
The fundamental atomic-level properties of point and line defects in bcc Ta have been simulated by means of quantum-based multi-ion interatomic potentials derived from the model generalized pseudopotential theory (MGPT). The potentials have been applied to the calculations of point defect formation and migration energies. The results are then compared with the ab-initio electronic-structure results and experimental data, which in turn provide rigorous validation tests of the MGPT potentials. Robust and accurate two- and three-dimensional Green's function (GF) techniques have been developed for static and dynamic simulations of single a/2<111> screw dislocation properties in bcc Ta. The transformation of the dislocation core under the influence of external stress was studied in detail using static GF method. Finite-temperature GF simulation reveals multiple-kink (thermal-kink) formation under an applied stress and the corresponding thermal-kink configuration entropy is estimated to be around 5.23k{sub B}.
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
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.
Calculation of body-centered-cubic lattice sums with an application to ferromagnetism.
NASA Technical Reports Server (NTRS)
Wintucky, E. G.
1972-01-01
The lattice sums for the bcc lattice are recalculated using the method of Flax and Raich to obtain more general expressions, valid for all temperatures, in terms of a Langevin function and its derivatives. Formulas are presented which enable easy numerical evaluation. A comparison with well-known low-temperature expansions and with the results of direct numerical integration demonstrates the validity at low temperatures of the more general expressions calculated here.
Bornyakov, V.G.
2005-06-01
Possibilities that are provided by a lattice regularization of QCD for studying nonperturbative properties of QCD are discussed. A review of some recent results obtained from computer calculations in lattice QCD is given. In particular, the results for the QCD vacuum structure, the hadron mass spectrum, and the strong coupling constant are considered.
A new method for development of bond-order potentials for transition bcc metals
NASA Astrophysics Data System (ADS)
Lin, Yi-Shen; Mrovec, M.; Vitek, V.
2014-04-01
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
The physical and mechanical metallurgy of advanced O+BCC titanium alloys
NASA Astrophysics Data System (ADS)
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
Cubic to tetragonal crystal lattice reconstruction during ordering or decomposition
Cheong, Byung-kl
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.
Plastic anisotropy and dislocation trajectory in BCC metals
NASA Astrophysics Data System (ADS)
Dezerald, Lucile; Rodney, David; Clouet, Emmanuel; Ventelon, Lisa; Willaime, François
2016-05-01
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.
Plastic anisotropy and dislocation trajectory in BCC metals
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
Plastic anisotropy and dislocation trajectory in BCC metals.
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
2011-01-01
Background A close association between maize roots and Burkholderia cepacia complex (BCC) bacteria has been observed in different locations globally. In this study we investigated by MultiLocus Restriction Typing (MLRT) the genetic diversity and relationships among Burkholderia cenocepacia IIIB and BCC6 populations associated with roots of maize plants cultivated in geographically distant countries (Italy and Mexico), in order to provide new insights into their population structure, evolution and ecology. Results The 31 B. cenocepacia IIIB and 65 BCC6 isolates gave rise to 29 and 39 different restriction types (RTs), respectively. Two pairs of isolates of B. cenocepacia IIIB and BCC6, recovered from both Italian and Mexican maize rhizospheres, were found to share the same RT. The eBURST (Based Upon Related Sequence Types) analysis of MLRT data grouped all the B. cenocepacia IIIB isolates into four clonal complexes, with the RT-4-complex including the 42% of them, while the majority of the BCC6 isolates (94%) were grouped into the RT-104-complex. These two main clonal complexes included RTs shared by both Italian and Mexican maize rhizospheres and a clear relationship between grouping and maize variety was also found. Grouping established by eBURST correlated well with the assessment using unweighted-pair group method with arithmetic mean (UPGMA). The standardized index of association values obtained in both B. cenocepacia IIIB and BCC6 suggests an epidemic population structure in which occasional clones emerge and spread. Conclusions Taken together our data demonstrate a wide dispersal of certain B. cenocepacia IIIB and BCC6 isolates in Mexican and Italian maize rhizospheres. Despite the clear relationship found between the geographic origin of isolates and grouping, identical RTs and closely related isolates were observed in geographically distant regions. Ecological factors and selective pressure may preferably promote some genotypes within each local microbial
ERIC Educational Resources Information Center
Parris, Richard
2011-01-01
Given a segment that joins two lattice points in R[superscript 3], when is it possible to form a lattice cube that uses this segment as one of its twelve edges? A necessary and sufficient condition is that the length of the segment be an integer. This paper presents an algorithm for finding such a cube when the prime factors of the length are…
Csébfalvi, Balázs
2013-09-01
In this paper, Cosine-Weighted B-spline (CWB) filters are proposed for interpolation on the optimal Body-Centered Cubic (BCC) lattice. We demonstrate that our CWB filters can well exploit the fast trilinear texture-fetching capability of modern GPUs, and outperform the state-of-the-art box-spline filters not just in terms of efficiency, but in terms of visual quality and numerical accuracy as well. Furthermore, we rigorously show that the CWB filters are better tailored to the BCC lattice than the previously proposed quasi-interpolating BCC B-spline filters, because they form a Riesz basis; exactly reproduce the original signal at the lattice points; but still provide the same approximation order. PMID:23846091
NASA Astrophysics Data System (ADS)
Ou, X.; Sietsma, J.; Santofimia, M. J.
2016-06-01
Molecular dynamics simulations have been used to study the effects of different orientation relationships between fcc and bcc phases on the bcc/fcc interfacial propagation in pure iron systems at 300 K. Three semi-coherent bcc/fcc interfaces have been investigated. In all the cases, results show that growth of the bcc phase starts in the areas of low potential energy and progresses into the areas of high potential energy at the original bcc/fcc interfaces. The phase transformation in areas of low potential energy is of a martensitic nature while that in the high potential energy areas involves occasional diffusional jumps of atoms.
STABILITY IN BCC TRANSITION METALS: MADELUNG AND BAND-ENERGY EFFECTS DUE TO ALLOYING
Landa, A; Soderlind, P; Ruban, A; Peil, O; Vitos, L
2009-08-28
The phase stability of the bcc Group VB (V, Nb, and Ta) transition metals is explored by first-principles electronic-structure calculations. Alloying with a small amount of a neighboring metal can either stabilize or destabilize the bcc phase. This counterintuitive behavior is explained by competing mechanisms that dominate depending on particular dopand. We show that band-structure effects dictate stability when a particular Group VB metal is alloyed with its nearest neighbors within the same d-transition series. In this case, the neighbor with less (to the left) and more (to the right) d electrons, destabilize and stabilize bcc, respectively. When alloying with neighbors of different d-transition series, electrostatic Madelung energy dominates over the band energy and always stabilizes the bcc phase.
Properties of Helium Defects in BCC and FCC Metals Investigated with Density Functional Theory
Zu, Xiaotao T.; Yang, Li; Gao, Fei; Peng, SM; Heinisch, Howard L.; Long, XG; Kurtz, Richard J.
2009-08-03
The relative stability of single He defects in bcc and fcc metals is investigated using ab initio calculations based on density functional theory (DFT). The results indicate that the tetrahedral position is energetically more favorable for a He interstitial than the octahedral site in bcc metals, but the relative stability of He defects in fcc metals varies, depending on local environments. The He formation energies in bcc Fe and fcc Ni at the tetrahedral and octahedral positions with and without spin polarization are investigated. It is of interest to find that the magnetism of host atoms does not directly affect the relative stabilities of He in interstitial sites in bcc Fe and fcc Ni.
Dislocations and Plasticity in bcc Transition Metals at High Pressure
Yang, L H; Tang, M; Moriarty, J A
2009-01-23
Using first-principles electronic structure calculations, quantum-based atomistic simulations and atomistically informed dislocation dynamics (DD) simulations, we have studied individual dislocation behavior and the multiscale modeling of single-crystal plasticity in the prototype bcc transition metals Ta, Mo and V under both ambient and high pressure conditions. The primary focus in this work is on the pressure-dependent structure, mobility and interaction of a/2<111> screw dislocations, which dominate the plastic deformation properties of these materials. At the electronic scale, first-principles calculations of elasticity, ideal strength and generalized stacking fault energy surfaces have been used to validate quantum-based multi-ion interatomic potentials. At the atomistic scale, these potentials have been used in flexible Green's function boundary condition simulations to study the core structure, Peierls stress {tau}{sub P}, thermally activated kink-pair formation and mobility below {tau}{sub P}, and phonon-drag mobility above {tau}{sub P}. These results have then been distilled into analytic velocity laws and used directly in predictive microscale DD simulations of flow stress and resolved yield stress over wide ranges of pressure, temperature and strain rate.
Mechanical properties of irradiated multi-phase polycrystalline BCC materials
NASA Astrophysics Data System (ADS)
Song, Dingkun; Xiao, Xiazi; Xue, Jianming; Chu, Haijian; Duan, Huiling
2015-04-01
Structure materials under severe irradiations in nuclear environments are known to degrade because of irradiation hardening and loss of ductility, resulting from irradiation-induced defects such as vacancies, interstitials and dislocation loops, etc. In this paper, we develop an elastic-viscoplastic model for irradiated multi-phase polycrystalline BCC materials in which the mechanical behaviors of individual grains and polycrystalline aggregates are both explored. At the microscopic grain scale, we use the internal variable model and propose a new tensorial damage descriptor to represent the geometry character of the defect loop, which facilitates the analysis of the defect loop evolutions and dislocation-defect interactions. At the macroscopic polycrystal scale, the self-consistent scheme is extended to consider the multiphase problem and used to bridge the individual grain behavior to polycrystal properties. Based on the proposed model, we found that the work-hardening coefficient decreases with the increase of irradiation-induced defect loops, and the orientation/loading dependence of mechanical properties is mainly attributed to the different Schmid factors. At the polycrystalline scale, numerical results for pure Fe match well with the irradiation experiment data. The model is further extended to predict the hardening effect of dispersoids in oxide-dispersed strengthened steels by the considering the Orowan bowing. The influences of grain size and irradiation are found to compete to dominate the strengthening behaviors of materials.
An Atomistic study of Helium Resolution in bcc Iron
Stoller, Roger E; Stewart, David M
2011-01-01
The evolution of gas-stabilized bubbles in irradiated materials can be a significant factor in the microstructural processes that lead to mechanical property and dimensional changes in structural materials exposed to high-energy neutrons. Helium generation and accumulation is particularly important under DT fusion irradiation conditions. Although the process of ballistic resolutioning of gas from bubbles has been long-discussed in the literature, there have been few computational studies of this mechanism. Resolutioning could limit bubble growth by ejecting gas atoms back into the metal matrix. A detailed atomistic study of ballistic He resolutioning from bubbles in bcc iron has been carried out using molecular dynamics. A newly-developed Fe-He interatomic potential was employed, with the iron matrix described by the potential of Ackland and co-workers from 1997. The primary variables examined were: irradiation temperature (100 and 600K), iron knock-on atom energy (5 and 20 keV), bubble radius (~0.5 and 1.0 nm), and He-to-vacancy ratio in the bubble (0.25, 0.5 and 1.0) in order to obtain an assessment of this dynamic resolutioning mechanism. The results presented here focus on the 5 keV cascades which indicate a modest, but potentially significant level of He removal by this process.
Cesium under pressure: First-principles calculation of the bcc-to-fcc phase transition
NASA Astrophysics Data System (ADS)
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.
Solid-liquid interface free energies of pure bcc metals and B2 phases
Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I.
2015-04-07
The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observedmore » in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.« less
Solid-liquid interface free energies of pure bcc metals and B2 phases
Wilson, S. R.; Gunawardana, K. G. S. H.; Mendelev, M. I.
2015-04-07
The solid-liquid interface (SLI) free energy was determined from molecular dynamics (MD) simulation for several body centered cubic (bcc) metals and B2 metallic compounds (space group: Pm3¯m ; prototype: CsCl). In order to include a bcc metal with a low melting temperature in our study, a semi-empirical potential was developed for Na. Two additional synthetic “Na” potentials were also developed to explore the effect of liquid structure and latent heat on the SLI free energy. The obtained MD data were compared with the empirical Turnbull, Laird, and Ewing relations. All three relations are found to predict the general trend observed in the MD data for bcc metals obtained within the present study. However, only the Laird and Ewing relations are able to predict the trend obtained within the sequence of “Na” potentials. The Laird relation provides the best prediction for our MD data and other MD data for bcc metals taken from the literature. Overall, the Laird relation also agrees well with our B2 data but requires a proportionality constant that is substantially different from the bcc case. It also fails to explain a considerable difference between the SLI free energies of some B2 phases which have nearly the same melting temperature. In contrast, this difference is satisfactorily described by the Ewing relation. Thus, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.
Plasticity and Failure in Nanocrystalline BCC Metals via MD Simulation
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.
NASA Astrophysics Data System (ADS)
Wang, Fang; Xin, Xiaoge; Wang, Zaizhi; Cheng, Yanjie; Zhang, Jie; Yang, Song
2014-05-01
The abilities of BCC_AGCM2.1 and BCC_AGCM2.2 to simulate the annual-mean cloud vertical structure (CVS) were evaluated through comparison with GCM-Oriented CALIPSO Cloud Product (CALIPSO-GOCCP) data. BCC_AGCM2.2 has a dynamical core and physical processes that are consistent with BCC_AGCM2.1, but has a higher horizontal resolution. Results showed that both BCC_AGCM versions underestimated the global-mean total cloud cover (TCC), middle cloud cover (MCC) and low cloud cover (LCC), and that BCC_AGCM2.2 underestimated the global-mean high cloud cover (HCC). The global-mean cloud cover shows a systematic decrease from BCC_AGCM2.1 to BCC_AGCM2.2, especially for HCC. Geographically, HCC is significantly overestimated in the tropics, particularly by BCC_AGCM2.1, while LCC is generally overestimated over extra-tropical lands, but significantly underestimated over most of the oceans, especially for subtropical marine stratocumulus clouds. The leading EOF modes of CVS were extracted. The BCC_AGCMs perform well in reproducing EOF1, but with a larger variance explained. The two models also capture the basic features of EOF3, except an obvious deficiency in eigenvector peaks. EOF2 has the largest simulation biases in both position and strength of eigenvector peaks. Furthermore, we investigated the effects of CVS on relative shortwave and longwave cloud radiative forcing (RSCRF and RLCRF). Both BCC_AGCM versions successfully reproduce the sign of regression coefficients, except for RLCRF in PC1. However, the RSCRF relative contributions from PC1 and PC2 are overestimated, while the relative contribution from PC3 is underestimated in both BCC_AGCM versions. The RLCRF relative contribution is underestimated for PC2 and overestimated for PC3.
Csébfalvi, Balázs
2010-01-01
In this paper, we demonstrate that quasi-interpolation of orders two and four can be efficiently implemented on the Body-Centered Cubic (BCC) lattice by using tensor-product B-splines combined with appropriate discrete prefilters. Unlike the nonseparable box-spline reconstruction previously proposed for the BCC lattice, the prefiltered B-spline reconstruction can utilize the fast trilinear texture-fetching capability of the recent graphics cards. Therefore, it can be applied for rendering BCC-sampled volumetric data interactively. Furthermore, we show that a separable B-spline filter can suppress the postaliasing effect much more isotropically than a nonseparable box-spline filter of the same approximation power. Although prefilters that make the B-splines interpolating on the BCC lattice do not exist, we demonstrate that quasi-interpolating prefiltered linear and cubic B-spline reconstructions can still provide similar or higher image quality than the interpolating linear box-spline and prefiltered quintic box-spline reconstructions, respectively. PMID:20224143
BCc1, the novel antineoplastic nanocomplex, showed potent anticancer effects in vitro and in vivo
Kalanaky, Somayeh; Hafizi, Maryam; Fakharzadeh, Saideh; Vasei, Mohammad; Langroudi, Ladan; Janzamin, Ehsan; Hashemi, Seyed Mahmoud; Khayamzadeh, Maryam; Soleimani, Masoud; Akbari, Mohammad Esmaeil; Nazaran, Mohammad Hassan
2016-01-01
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 them against oxidative stress. Treatment with nanocomplex increased survival and reduced the tumor size growth in breast cancer-bearing balb/c mice. Conclusion These results demonstrate that BCc1 has the capacity to be assessed as a new anticancer agent in complementary studies. PMID:26766901
NASA Astrophysics Data System (ADS)
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 <110> and <100> 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.
Daulton, T. L.
1998-10-23
The kinetics which drive cascade formation and subsequent collapse into point-defect clusters is investigated by analyzing the microstructure produced in situ by low fluence 100 keV Kr ion irradiations of fcc-Cu over a wide temperature range (18-873 K). The yield of collapsed point-defect clusters is demonstrated unequivocally to be temperature dependent, remaining approximately constant up to lattice temperatures of 573 K and then abruptly decreasing with increasing temperature. This drop in yield is not caused by defect loss during or following ion irradiation. This temperature dependence can be explained by a thermal spike effect. These in-situ yield measurements are compared to previous ex-situ yield measurements in fcc-Ni and bcc-Mo.
Application of STEM characterization for investigating radiation effects in BCC Fe-based alloys
Parish, Chad M.; Field, Kevin G.; Certain, Alicia G.; Wharry, Janelle P.
2015-04-20
This paper provides a general overview of advanced scanning transmission electron microscopy (STEM) techniques used for characterization of irradiated BCC Fe-based alloys. Advanced STEM methods provide the high-resolution imaging and chemical analysis necessary to understand the irradiation response of BCC Fe-based alloys. The use of STEM with energy dispersive x-ray spectroscopy (EDX) for measurement of radiation-induced segregation (RIS) is described, with an illustrated example of RIS in proton- and self-ion irradiated T91. Aberration-corrected STEM-EDX for nanocluster/nanoparticle imaging and chemical analysis is also discussed, and examples are provided from ion-irradiated oxide dispersion strengthened (ODS) alloys. In conclusion, STEM techniques for void, cavity, and dislocation loop imaging are described, with examples from various BCC Fe-based alloys.
Kinetics of disorder-to-fcc phase transition via an intermediate bcc state
Liu Yongsheng; Nie Huifen; Bansil, Rama; Steinhart, Milos; Bang, Joona; Lodge, Timothy P.
2006-06-15
Time-resolved small-angle x-ray scattering measurements reveal that a long-lived intermediate bcc state forms when a poly(styrene-b-isoprene) diblock copolymer solution in an isoprene selective solvent is rapidly cooled from the disordered micellar fluid at high temperature to an equilibrium fcc state. The kinetics of the epitaxial growth of the [111] fcc peak from the [110] bcc peak was obtained by fitting the scattering data to a simple model of the transformation. The growth of the [111] fcc peak agrees with the Avrami model of nucleation and growth kinetics with an exponent n=1.4, as does the initial decay of the [110] bcc peak, with an exponent n=1.3. The data were also found to be in good agreement with the Cahn model of grain boundary nucleation and growth.
Application of STEM characterization for investigating radiation effects in BCC Fe-based alloys
Parish, Chad M.; Field, Kevin G.; Certain, Alicia G.; Wharry, Janelle P.
2015-04-20
This paper provides a general overview of advanced scanning transmission electron microscopy (STEM) techniques used for characterization of irradiated BCC Fe-based alloys. Advanced STEM methods provide the high-resolution imaging and chemical analysis necessary to understand the irradiation response of BCC Fe-based alloys. The use of STEM with energy dispersive x-ray spectroscopy (EDX) for measurement of radiation-induced segregation (RIS) is described, with an illustrated example of RIS in proton- and self-ion irradiated T91. Aberration-corrected STEM-EDX for nanocluster/nanoparticle imaging and chemical analysis is also discussed, and examples are provided from ion-irradiated oxide dispersion strengthened (ODS) alloys. In conclusion, STEM techniques for void,more » cavity, and dislocation loop imaging are described, with examples from various BCC Fe-based alloys.« less
Modeling of the magnetic free energy of self-diffusion in bcc Fe
NASA Astrophysics Data System (ADS)
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.
Random-field Ising model on isometric lattices: Ground states and non-Porod scattering
NASA Astrophysics Data System (ADS)
Bupathy, Arunkumar; Banerjee, Varsha; Puri, Sanjay
2016-01-01
We use a computationally efficient graph cut method to obtain ground state morphologies of the random-field Ising model (RFIM) on (i) simple cubic (SC), (ii) body-centered cubic (BCC), and (iii) face-centered cubic (FCC) lattices. We determine the critical disorder strength Δc at zero temperature with high accuracy. For the SC lattice, our estimate (Δc=2.278 ±0.002 ) is consistent with earlier reports. For the BCC and FCC lattices, Δc=3.316 ±0.002 and 5.160 ±0.002 , respectively, which are the most accurate estimates in the literature to date. The small-r behavior of the correlation function exhibits a cusp regime characterized by a cusp exponent α signifying fractal interfaces. In the paramagnetic phase, α =0.5 ±0.01 for all three lattices. In the ferromagnetic phase, the cusp exponent shows small variations due to the lattice structure. Consequently, the interfacial energy Ei(L ) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.
Ab initio study of the anharmonic lattice dynamics of iron at the γ -δ phase transition
NASA Astrophysics Data System (ADS)
Lian, Chao-Sheng; Wang, Jian-Tao; Chen, Changfeng
2015-11-01
We report calculations of phonon dispersions of iron (Fe) at its γ -δ phase transition using a self-consistent ab initio lattice dynamical method in conjunction with an effective magnetic force approach via the antiferromagnetic approximation. Our results show that anharmonic phonon-phonon interactions play a crucial role in stabilizing the δ -Fe phase in the open bcc lattice. In contrast, the lattice dynamics of the close-packed fcc γ -Fe phase are dominated by magnetic interactions. Simultaneous considerations of the lattice anharmonic and magnetic interactions produced temperature-dependent phonon dispersions for δ -Fe and γ -Fe phases in excellent agreement with recent experimental measurements. The present results highlight the key role of lattice anharmonicity in determining the structural stability of iron at high temperatures, which has significant implications for other high-temperature paramagnetic metals like Ce and Pu.
Lattice gas and lattice Boltzmann computational physics
Chen, S.
1993-05-01
Recent developments of the lattice gas automata method and its extension to the lattice Boltzmann method have provided new computational schemes for solving a variety of partial differential equations and modeling different physics systems. The lattice gas method, regarded as the simplest microscopic and kinetic approach which generates meaningful macroscopic dynamics, is fully parallel and can be easily programmed on parallel machines. In this talk, the author will review basic principles of the lattice gas and lattice Boltzmann method, its mathematical foundation and its numerical implementation. A detailed comparison of the lattice Boltzmann method with the lattice gas technique and other traditional numerical schemes, including the finite-difference scheme and the pseudo-spectral method, for solving the Navier-Stokes hydrodynamic fluid flows, will be discussed. Recent achievements of the lattice gas and the the lattice Boltzmann method and their applications in surface phenomena, spinodal decomposition and pattern formation in chemical reaction-diffusion systems will be presented.
Fermi Surface of Nanocrystalline Embedded Particles in Materials: bcc Cu in Fe
NASA Astrophysics Data System (ADS)
Nagai, Y.; Chiba, T.; Tang, Z.; Akahane, T.; Kanai, T.; Hasegawa, M.; Takenaka, M.; Kuramoto, E.
2001-10-01
We report that a positron can act as a probe to directly reveal electronic structures of nanocrystalline embedded particles in materials. The Fermi surface (FS) of ``bcc'' Cu nanoparticles in an Fe matrix is observed as the first example. A two-dimensional angular correlation of the positron annihilation radiation (2D-ACAR) method is used to measure the momentum distribution which reflects the FS topology. The obtained 2D-ACAR spectra show strong and characteristic anisotropy associated with the necks of the FS around the \\{110\\} Brillouin zone boundaries of the bcc Cu, which are well reproduced by full-potential linearized argumented plane-wave calculations.
Superconductivity of BCC Zr and Zr-Nb alloys at high pressures
NASA Astrophysics Data System (ADS)
Ponyatovsky, E. G.; Bashkin, I. O.; Tissen, V. G.; Nefedova, M. V.
2009-09-01
The superconducting transition temperature T c of bcc Zr is measured at pressures to 64 GPa. The T c value gradually decreases as pressure is increased. For the Zr-Nb alloys, there are found anomalies in the T c ( P) dependences at rather low pressures. The anomalies are discussed within the available theoretical models. We assume on the basis of the T c ( P) experimental data for the Zr-Nb alloys that the T c ( P) curve for bcc zirconium has a maximum in the metastability region.
ERIC Educational Resources Information Center
Scott, Paul
2006-01-01
A lattice is a (rectangular) grid of points, usually pictured as occurring at the intersections of two orthogonal sets of parallel, equally spaced lines. Polygons that have lattice points as vertices are called lattice polygons. It is clear that lattice polygons come in various shapes and sizes. A very small lattice triangle may cover just 3…
Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642.
Isaka, Masahiko; Chinthanom, Panida; Sappan, Malipan; Danwisetkanjana, Kannawat; Boonpratuang, Thitiya; Choeyklin, Rattaket
2016-01-22
Sixteen new lanostane triterpenoids (1-16), together with 26 known compounds (17-42), were isolated from cultures of the basidiomycete Ganoderma sp. BCC 16642. Antitubercular activities of these Ganoderma lanostanoids against Mycobacterium tuberculosis H37Ra were evaluated, and structure-activity relationships are proposed. PMID:26716912
Boron diffusion in bcc-Fe studied by first-principles calculations
NASA Astrophysics Data System (ADS)
Xianglong, Li; Ping, Wu; Ruijie, Yang; Dan, Yan; Sen, Chen; Shiping, Zhang; Ning, Chen
2016-03-01
The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D0 = 1.05 × 10-7 exp (-0.75 eV/kT) m2 · s-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D1 = 1.22 × 10-6 f1 exp (-2.27 eV/kT) m2 · s-1 and D2 ≈ 8.36 × 10-6 exp (-4.81 eV/kT) m2 · s-1, respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy (bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments. Project supported by the National Natural Science Foundation of China (Grant No. 51276016) and the National Basic Research Program of China (Grant No. 2012CB720406).
Solubility of hydrogen and deuterium in bcc-uranium-titanium alloys
Powell, G.L.; Kirkpatrick, J.R.
1996-08-05
For the bcc-U-Ti alloy system, H and D solubility measurements have been made on 12 alloy specimens ranging in composition from pure U to pure Ti and temperature range bounded by 900 K to 1,500 K. The results are described by a model within a standard error of 3%.
Crystallization pathways of liquid-bcc transition for a model iron by fast quenching
Pan, Shao-Peng; Feng, Shi-Dong; Qiao, Jun-Wei; Wang, Wei-Min; Qin, Jing-Yu
2015-01-01
We report simulations on the local structural evolution in the liquid-bcc transition of a model iron. Fourteen main Voronoi polyhedra are chosen as the representatives of short-range orders (SROs) and their transformations during crystallization are also investigated. Thus, the crystallization pathways for the main SROs are drawn. Our results also show that the transformations between two SROs in the crystallization pathways can be classified into two categories, first the enlargement of coordination number, second the transformation of local symmetry from five-fold to four-fold. The former reduces the potential energy while the latter increases it. It is found that the potential energy cannot decease monotonously whatever crystallization pathway is chosen to transform the icosahedral SRO to bcc SRO. Therefore, the latter transformation might provide the energy barrier of crystallization. We propose two transformation styles among SROs. All the transformations in the crystallization pathways can be achieved according to the styles. Moreover, the two transformation styles indicates that the bcc structure is more similar to liquid than other crystals. That might be the reason why the first phase nucleated during a rapid cooling process should be bcc crystal. PMID:26581525
Multilayer Relaxation and Surface Energies of FCC and BCC Metals Using Equivalent Crystal Theory
NASA Technical Reports Server (NTRS)
Rodriguez, Agustin M.; Bozzolo, Guillermo; Ferrante, John
1993-01-01
The multilayer relaxation of fcc and bcc metal surfaces is calculated using equivalent crystal theory. The results for changes in interplanar spacings of planes close to the surface and the ensuing surface energies are discussed in reference to other theoretical results and compared to available experimental data. The calculation includes high-index surfaces for which no other theoretical results are known.
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
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.
Twin nucleation in Fe-based bcc alloys—modeling and experiments
NASA Astrophysics Data System (ADS)
Ojha, A.; Sehitoglu, H.; Patriarca, L.; Maier, H. J.
2014-10-01
We develop an analytical expression for twin nucleation stress in bcc metal and alloys considering generalized planar fault energy and the dislocations bounding the twin nucleus. We minimize the total energy to predict the twinning stress relying only on parameters that are obtained through atomistic calculations, thus excluding the need for any empirical constants. We validate the present approach by means of precise measurements of the onset of twinning in bcc Fe-50at% Cr single crystals showing excellent agreement. The experimental observations of the three activated slip systems of symmetric configuration in relation to the twinning mechanism are demonstrated via transmission electron microscopy techniques along with digital image correlation. We then confirm the validity of the model for Fe, Fe-25at% Ni and Fe-3at% V alloys compared with experiments from the literature to show general applicability.
NASA Astrophysics Data System (ADS)
Singh, D.; Clougherty, D. P.; MacLaren, J. M.; Albers, R. C.; Wang, C. S.
1991-10-01
The influence of local-spin-dependent correlation effects on the predicted stable ground-state phase of iron is reexamined with use of general-potential linearized augmented-plane-wave calculations. Differences in the form of the Vosko-Wilk-Nusair (VWN) local-spin-density functional used in previous studies are noted, since in previous studies significant additional approximations were made with respect to those of Vosko, Wilk, and Nusan [Can. J. Phys. 58, 1200 (1980)] and of MacLaren, Clougherty, and Albers [Phys. Rev. B 42, 3205 (1990)]. While the results of previous linear muffin-tin orbital calculations using the VWN functional predict a bcc ferromagnetic ground state, the present calculations show that the VWN spin-correlation effects fail to stabilize a bcc ground state. Considerable sensitivity to the form of the spin interpolation is found.
Topology of the spin-polarized charge density in bcc and fcc iron.
Jones, Travis E; Eberhart, Mark E; Clougherty, Dennis P
2008-01-11
We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe. PMID:18232817
Topology of the Spin-Polarized Charge Density in bcc and fcc Iron
NASA Astrophysics Data System (ADS)
Jones, Travis E.; Eberhart, Mark E.; Clougherty, Dennis P.
2008-01-01
We report the first investigation of the topology of spin-polarized charge density, specifically in bcc and fcc iron. While the total spin-density is found to possess the topology of the non-magnetic prototypical structures, the spin-polarized charge densities of bcc and high-spin fcc iron are atypical. In these cases, the two spin densities are correlated: the spin-minority electrons have directional bond paths and deep minima, while the spin-majority electrons fill these holes, reducing bond directionality. The presence of distinct spin topologies allows us to show that the two phase changes seen in fcc iron (paramagnetic to low-spin and low-spin to high-spin) are different. The former follows the Landau symmetry-breaking paradigm and proceeds without a topological transformation, while the latter involves a topological catastrophe.
Giant in-plane magnetic anisotropy in epitaxial bcc Co/Fe(110) bilayers
NASA Astrophysics Data System (ADS)
Ślezak, M.; Ślezak, T.; Matlak, K.; Matlak, B.; DróŻdŻ, P.; Giela, T.; Wilgocka-Ślezak, D.; Pilet, N.; Raabe, J.; Kozioł-Rachwał, A.; Korecki, J.
2016-07-01
We report on in-plane magnetic anisotropy in epitaxial bcc Co/Fe(110) bilayers on W(110). The magnetic surface anisotropy in the Co/Fe(110) bilayers exhibited a strong nonmonotonic dependence on Co coverage. Magneto-optical studies revealed a sharp maximum of the magnetic surface anisotropy, 2.44 mJ /m2 , at dCo=5 Å . This giant interfacial magnetic anisotropy allowed a small fraction of a Co monolayer to reorient the magnetization of the bulk-like Fe film. We conclude that the mono- and double-layer bcc Co(110) exhibited in-plane magnetic anisotropy with a [1 1 ¯0 ] easy axis.
Multi-scale modeling of the iron bcc arrow hcp martensitic phase transformation
NASA Astrophysics Data System (ADS)
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.
Importance of Shear in the bcc-to-hcp Transformation in Iron
NASA Astrophysics Data System (ADS)
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.
Pressure Induced Metal-Nonmetal and FCC-BCC Transitions in Calcium*
NASA Astrophysics Data System (ADS)
Wang, G. M.; Blaisten-Barojas, E.; Papaconstantopoulos, D. A.
2001-04-01
The band structure of fcc and bcc calcium at different densities is obtained with the Augmented Plane Wave (APW) method using a soft-core approximation and Gaspar-Kohn-Sham potential. A tight-binding(TB) model is then built successfully to reproduce the first principles band structure and density of states. Properties examined within TB include bulk modulus, elastic constants, metal-nonmetal transition and fcc to bcc structural transition under pressure. Results are in an excellent agreement with experimental observations. Several dynamical properties of calcium under pressure are further explored with TB molecular dynamics at finite temperature. *Work supported in part by the Office of Naval Research grant N00014-98-1-0832
Gerberich, W.W.
1992-12-31
Objective was to study fatigue where a combination of low temperature and cyclic loading produced cyclic cleavage in bcc Fe-base systems. Both dislocation dynamics and quasi-statics of crack growth were probed. This document reviews progress over the past 6 years: hydrogen embrittlement and cleavage, computations (stress near crack tip), dislocation emission from grain boundaries, fracture process zones, and understanding brittle fracture at the atomistic/dislocation scales and at the microscopic/macroscopic scale.
[A microstructural approach to fatigue crack processes in poly crystalline BCC materials
Gerberich, W.W.
1992-01-01
Objective was to study fatigue where a combination of low temperature and cyclic loading produced cyclic cleavage in bcc Fe-base systems. Both dislocation dynamics and quasi-statics of crack growth were probed. This document reviews progress over the past 6 years: hydrogen embrittlement and cleavage, computations (stress near crack tip), dislocation emission from grain boundaries, fracture process zones, and understanding brittle fracture at the atomistic/dislocation scales and at the microscopic/macroscopic scale.
Yield Functions and Plastic Potentials for BCC Metals and Possibly Other Materials
Christensen, R M
2005-09-29
Yield functions and plastic potentials are expressed in terms of the invariants of the stress tensor for polycrystalline metals and other isotropic materials. The plastic volume change data of Richmond is used to evaluate the embedded materials properties for some bcc metals and one polymer. A general form for the plastic potential is found that is intended to represent and cover a wide range of materials types.
A low-surface energy carbon allotrope: the case for bcc-C6.
Yin, Wen-Jin; Chen, Yuan-Ping; Xie, Yue-E; Liu, Li-Min; Zhang, S B
2015-06-01
Graphite may be viewed as a low-surface-energy carbon allotrope with little layer-layer interaction. Other low-surface-energy allotropes but with much stronger layer-layer interaction may also exist. Here, we report a first-principles prediction for one of the known carbon allotropes, bcc-C6 (a body centered carbon allotrope with six atoms per primitive unit), that should have exceptionally low-surface energy and little size dependence down to only a couple layer thickness. This unique property may explain the existence of the relatively-high-energy bcc-C6 during growth. The electronic properties of the bcc-C6 thin layers can also be intriguing: the (111), (110), and (001) thin layers have direct band gap, indirect band gap, and metallic character, respectively. The refrained chemical reactivity of the thin layers does not disappear after cleaving, as lithium-doped (Li-doped) 3-layers (111) has a noticeably increased binding energy of H2 molecules with a maximum storage capacity of 10.8 wt%. PMID:25959535
Palmer, R.B.
1987-05-01
This paper looks at, and compares three types of damping ring lattices: conventional, wiggler lattice with finite ..cap alpha.., wiggler lattice with ..cap alpha.. = 0, and observes the attainable equilibrium emittances for the three cases assuming a constraint on the attainable longitudinal impedance of 0.2 ohms. The emittance obtained are roughly in the ratio 4:2:1 for these cases.
A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory
Li, Xiantao
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)].
Haritakun, Rachada; Sappan, Malipan; Suvannakad, Rapheephat; Tasanathai, Kanoksri; Isaka, Masahiko
2010-01-01
A novel cyclodepsipeptide, cordycommunin (1), and two dihydroisocoumarins (2 and 3) were isolated from the insect pathogenic fungus Ophiocordyceps communis BCC 16475. The absolute configurations of the amino acid residues of 1 were addressed by application of Marfey's method. Cordycommunin (1) showed growth inhibition of Mycobacterium tuberculosis H37Ra with an MIC value of 15 microM. This compound also exhibited weak cytotoxicity to KB cells with an IC50 of 45 microM, while it was inactive against BC, NCI-H187, and Vero cell lines at a concentration of 88 microM (50 microg/mL). PMID:20028029
Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations
NASA Technical Reports Server (NTRS)
Good, Brian S.
2003-01-01
We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.
Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations
NASA Technical Reports Server (NTRS)
Good, Brian S.
2004-01-01
We compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.
A numerical study of crack initiation in a bcc iron system based on dynamic bifurcation theory
NASA Astrophysics Data System (ADS)
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)].
Simulation of He embrittlement at grain boundaries in bcc transition metals
NASA Astrophysics Data System (ADS)
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.
Dynamics of the BCC-HCP transition of solid 4He
NASA Astrophysics Data System (ADS)
Fujii, Hirosuke; Okumura, Yuji; Matsumoto, Koichi; Okuda, Yuichi
2000-07-01
We are optically studying the phase transition from BCC to HCP of solid 4He (1.43 K) at melting pressure to investigate how the crystal changes its structure when it is in equilibrium with superfluid. When the temperature was changed slowly through the transition, new phase seeds were nucleated somewhere and those seeds grew in the superfluid phase. The interesting point is that growth of the new seeds is more favorable than the direct solid-solid Martensitic transition. Whereas at the transition of 1.78 K where the solid is in equilibrium with the normal fluid, the transition occurred as an ordinary Martensitic transition.
Modelling irradiation-induced softening in BCC iron by crystal plasticity approach
NASA Astrophysics Data System (ADS)
Xiao, Xiazi; Terentyev, Dmitry; Yu, Long; Song, Dingkun; Bakaev, A.; Duan, Huiling
2015-11-01
Crystal plasticity model (CPM) for BCC iron to account for radiation-induced strain softening is proposed. CPM is based on the plastically-driven and thermally-activated removal of dislocation loops. Atomistic simulations are applied to parameterize dislocation-defect interactions. Combining experimental microstructures, defect-hardening/absorption rules from atomistic simulations, and CPM fitted to properties of non-irradiated iron, the model achieves a good agreement with experimental data regarding radiation-induced strain softening and flow stress increase under neutron irradiation.
Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales
Fan Yue; Kushima, Akihiro; Yip, Sidney; Yildiz, Bilge
2011-03-25
Evolution of small-vacancy clusters in bcc Fe is simulated using a multiscale approach coupling an atomistic activation-relaxation method for sampling transition-state pathways with environment-dependent reaction coordinate calculations and a kinetic Monte Carlo simulation to reach time scales on the order of {approx}10{sup 4} s. Under vacancy-supersaturated condition, di- and trivacancy clusters form and grow by coalescence (Ostwald ripening). For cluster size greater than four we find a transition temperature of 150 deg. C for accelerated cluster growth, as observed in positron annihilation spectroscopy experiments. Implications for the mechanism of stage-IV radiation-damage-recovery kinetics are discussed.
NASA Astrophysics Data System (ADS)
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.
Kim, Mi-Sun; Jang, Jichan; AB Rahman, Nurlilah Binte; Pethe, Kevin; Berry, Edward A.; Huang, Li-Shar
2015-01-01
Recently, energy production pathways have been shown to be viable antitubercular drug targets to combat multidrug-resistant tuberculosis and eliminate pathogen in the dormant state. One family of drugs currently under development, the imidazo[1,2-a]pyridine derivatives, is believed to target the pathogen's homolog of the mitochondrial bc1 complex. This complex, denoted cytochrome bcc, is highly divergent from mitochondrial Complex III both in subunit structure and inhibitor sensitivity, making it a good target for drug development. There is no soluble cytochrome c in mycobacteria to transport electrons from the bcc complex to cytochrome oxidase. Instead, the bcc complex exists in a “supercomplex” with a cytochrome aa3-type cytochrome oxidase, presumably allowing direct electron transfer. We describe here purification and initial characterization of the mycobacterial cytochrome bcc-aa3 supercomplex using a strain of M. smegmatis that has been engineered to express the M. tuberculosis cytochrome bcc. The resulting hybrid supercomplex is stable during extraction and purification in the presence of dodecyl maltoside detergent. It is hoped that this purification procedure will potentiate functional studies of the complex as well as crystallographic studies of drug binding and provide structural insight into a third class of the bc complex superfamily. PMID:25861988
Janse Van Rensburg, E.J.
1996-12-31
The geometry of polygonal knots in the cubic lattice may be used to define some knot invariants. One such invariant is the minimal edge number, which is the minimum number of edges necessary (and sufficient) to construct a lattice knot of given type. In addition, one may also define the minimal (unfolded) surface number, and the minimal (unfolded) boundary number; these are the minimum number of 2-cells necessary to construct an unfolded lattice Seifert surface of a given knot type in the lattice, and the minimum number of edges necessary in a lattice knot to guarantee the existence of an unfolded lattice Seifert surface. In addition, I derive some relations amongst these invariants. 8 refs., 5 figs., 2 tabs.
Lattice Dynamical Interpretation of the Structure of \\zeta-Phase AgZn
NASA Astrophysics Data System (ADS)
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.
Zarkevich, N. A.; Johnson, D. D.
2015-05-12
We revisit results from decades of pressure experiments on the bcc ↔ hcp transformations in iron, which are sensitive to non-hydrostatic conditions and sample size. We emphasize the role of martensitic stress in the observed pressure hysteresis and address the large spread in values for onset pressures of the nucleating phase. From electronic-structure calculations, we find a bcc ↔ hcp equilibrium coexistence pressure of 8.4 GPa. Accounting for non-hydrostatic martensitic stress and a stress-dependent transition barrier, we suggest a pressure inequality for better comparison to experiment and observed hysteresis. We construct the equation of state for bcc and hcp phasesmore » under hydrostatic pressure, and compare to experiments and previous calculations.« less
Zarkevich, N. A.; Johnson, D. D.
2015-05-12
We revisit results from decades of pressure experiments on the bcc ↔ hcp transformations in iron, which are sensitive to non-hydrostatic conditions and sample size. We emphasize the role of martensitic stress in the observed pressure hysteresis and address the large spread in values for onset pressures of the nucleating phase. From electronic-structure calculations, we find a bcc ↔ hcp equilibrium coexistence pressure of 8.4 GPa. Accounting for non-hydrostatic martensitic stress and a stress-dependent transition barrier, we suggest a pressure inequality for better comparison to experiment and observed hysteresis. We construct the equation of state for bcc and hcp phases under hydrostatic pressure, and compare to experiments and previous calculations.
Nanoscale Twinning and Martensitic Transformation in Shock-Deformed BCC Metals
Hsiung, L L
2005-03-22
Shock-induced twinning and martensitic transformation in BCC-based polycrystalline metals (Ta and U-6wt%Nb) have been observed and studied using transmission electron microscopy (TEM). The length-scale of domain thickness for both twin lamella and martensite phase is found to be smaller than 100 nm. While deformation twinning of {l_brace}112{r_brace}<111>-type is found in Ta when shock-deformed at 15 GPa, both twinning and martensitic transformation are found in Ta when shock-deformed at 45 GPa. Similar phenomena of nanoscale twinning and martensitic transformation are also found in U6Nb shock-deformed at 30 GPa. Since both deformation twinning and martensitic transformation occurred along the {l_brace}211{r_brace}{sub b} planes associated with high resolved shear stresses, it is suggested that both can be regarded as alternative paths for shear transformations to occur in shock-deformed BCC metals. Heterogeneous nucleation mechanisms for shock-induced twinning and martensitic transformation are proposed and discussed.
Equation of state of bcc-Mo by static volume compression to 410 GPa
Akahama, Yuichi; Hirao, Naohisa; Ohishi, Yasuo; Singh, Anil K.
2014-12-14
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 K{sub 0} = 262.3(4.6) GPa, K{sub 0}′ = 4.55(16) with one atmosphere atomic volume V{sub 0} = 31.155(24) A{sup 3}. 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.
Trap effect of vacancy on hydrogen diffusivity in bcc-Fe
NASA Astrophysics Data System (ADS)
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.
Diffusion of hydrogen within idealized grains of bcc Fe: A kinetic Monte Carlo study
NASA Astrophysics Data System (ADS)
Du, Yaojun A.; Rogal, Jutta; Drautz, Ralf
2012-11-01
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 different microstructures. All input data to the kMC model, such as available sites, solution energies, and diffusion barriers, are obtained from first-principles calculations. We find that hydrogen mainly diffuses within the interface region with an overall diffusivity that is lower than in pure bcc Fe bulk. The concentration dependence of the diffusion coefficient is strongly nonlinear and the diffusion coefficient may even decrease with an increasing hydrogen concentration. To describe the macroscopic diffusion coefficient we derive an analytic expression as a function of hydrogen concentrations and temperatures which is in excellent agreement with our numerical results for idealized microstructures.
Ab initio guided design of bcc Mg-Li alloys for ultra light-weight applications
NASA Astrophysics Data System (ADS)
Friák, Martin; Counts, William Art; Raabe, Dierk; Neugebauer, Jörg
2009-03-01
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, fundamental physical properties (like formation energies and elastic constants) of 11 bcc Mg-Li compounds are calculated using density-functional theory (DFT) and compared with available experimental data. These DFT-determined properties are in turn used to calculate engineering parameters like (i) specific Young's modulus (Y/ρ) or (ii) bulk over shear modulus ratio (B/G) differentiating between brittle and ductile behavior. The engineering parameters are then used to identify alloys that have optimal mechanical properties needed for a light weight structural material. It was found that the stiffest bcc magnesium-lithium alloys contain about 70 at.% Mg while the most ductile alloys have 0-20 at.% Mg. The specific modulus for alloys with 70 at.% Mg is equal to that of Al-Mg alloys. 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 or local order of a binary alloy (W. A. Counts, M. Fri'ak, D. Raabe and J. Neugebauer, Acta Mater 57 (2009) 69-76).
Anisotropy analysis of the thermal stresses and strain energies in BCC metal films
NASA Astrophysics Data System (ADS)
Zhang, Jian-Min; Zhang, Yan; Xu, Ke-Wei
2005-11-01
A thin polycrystalline film tightly bonded to a thick substrate of different thermal expansion coefficients will experience thermal stresses when the temperature is changed in applications. Calculations of these stresses and the corresponding strain energies for grains having various crystallographic orientations (hkl) relative to the film surface were made for a polycrystalline film composed of the BCC metal Cr, Fe, K, Li, Mo, Na, Nb, Ta, V and W, respectively. Neglecting W, which is isotropic, the stresses and strain energy densities are not grain orientation (hkl) dependence. The remaining BCC metals may be grouped into two classes. In the first group (Cr, Mo, Nb and V), the (1 0 0)-oriented grains have the highest stresses and strain energy densities and (1 1 1)-oriented grains the lowest, the stresses σ1 and σ2 in the film surface and strain energy densities in other (hkl)-oriented grains decrease linearly with increasing angle between (hkl) and (1 0 0), and have σ1<σ2 excepting in (1 0 0)- and (1 1 1)-oriented grains. The contrary conclusions are obtained for the second group (Fe, K, Li, Na and Ta).
Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe
NASA Astrophysics Data System (ADS)
Kvashnin, Y. O.; Cardias, R.; Szilva, A.; Di Marco, I.; Katsnelson, M. I.; Lichtenstein, A. I.; Nordström, L.; Klautau, A. B.; Eriksson, O.
2016-05-01
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 3 d orbitals of Eg and T2 g 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 T2 g 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 Eg 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 Eg 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.
Change in the thermophysical properties of BCC iron during isothermal compression
NASA Astrophysics Data System (ADS)
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.
Magnetic Evolution of the <100> Interstitial Loop Formation Process in bcc Iron
NASA Astrophysics Data System (ADS)
Xu, Haixuan; Stoller, Roger; Stocks, G. Malcolm
2013-03-01
Interstitial loops are a signature of radiation damage in materials and are only observed in systems far from equilibrium state due to their high formation energies (approximately 4eV). Unlike other bcc metals, in which the interstitial loops are almost exclusively 1/2 <111> type, two types of loops, <100>and 1/2 <111> are identified in bcc iron. Although 1/2 <111> loops can be formed directly by atomic displacment cascades, the mechanism of <100> loop formation had remained undetermined since they were observed fifty years ago. Recently, the formation mechanism has been discovered using self-evolving atomistic kinetic Monte Carlo (SEAKMC) simulations. Here we describe the influence of magnetism in the corresponding loop formation process using the ab initio locally self-consistent multiple-scattering (LSMS) method. Significant magnetic moment changes during the loop formation process are observed and their effect on the loop stability are evaluated. In addition, the effects of <100> loop formation on the microstructural evolution and material properties will be discussed. Work supported by the Center for Defect Physics, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences.
Solving the Puzzle of ⟨100⟩ Interstitial Loop Formation in bcc Iron
NASA Astrophysics Data System (ADS)
Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N.; Terentyev, Dmitry
2013-06-01
The interstitial loop is a unique signature of radiation damage in structural materials for nuclear and other advanced energy systems. Unlike other bcc metals, two types of interstitial loops, 1/2⟨111⟩ and ⟨100⟩, are formed in bcc iron and its alloys. However, the mechanism by which ⟨100⟩ interstitial dislocation loops are formed has remained undetermined since they were first observed more than fifty years ago. We describe our atomistic simulations that have provided the first direct observation of ⟨100⟩ loop formation. The process was initially observed using our self-evolving atomistic kinetic Monte Carlo method, and subsequently confirmed using molecular dynamics simulations. Formation of ⟨100⟩ loops involves a distinctly atomistic interaction between two 1/2⟨111⟩ loops, and does not follow the conventional assumption of dislocation theory, which is Burgers vector conservation between the reactants and the product. The process observed is different from all previously proposed mechanisms. Thus, our observations might provide a direct link between experiments and simulations and new insights into defect formation that may provide a basis to increase the radiation resistance of these strategic materials.
Neutron scattering studies of Ti-Cr-V bcc alloy with the residual hydrogen and deuterium
NASA Astrophysics Data System (ADS)
Mori, K.; Iwase, K.; Sugiyama, M.; Kofu, M.; Yamamuro, O.; Onodera, Y.; Otomo, T.; Fukunaga, T.
2012-02-01
Hydrogen and deuterium pressure-composition (P-C) isotherm measurements were carried out for Ti0.31Cr0.49V0.20 bcc alloy. As a result, the residual hydrogen-to-metal ratio (H/M)res was almost the same as the residual deuterium-to-metal one (D/M)res; the (H/M)res and (D/M)res were approximately 0.5. Furthermore, the neutron scattering experiments were conducted with Ti0.31Cr0.49V0.20 alloys including the residual hydrogen and/or deuterium. It was found that H atoms absorbed in the first absorption cycle up to H/M = 0.5 are hardly bound in the desorption cycle as the residual hydrogen, whereas D atoms are mainly bound in Ti0.31Cr0.49V0.20 bcc alloy as the residual deuterium when D2 gas is partially used in the H absorption reaction.
NASA Astrophysics Data System (ADS)
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.
Microscopic Origin of Heisenberg and Non-Heisenberg Exchange Interactions in Ferromagnetic bcc Fe.
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
Boone, Marc; Suppa, Mariano; Miyamoto, Makiko; Marneffe, Alice; Jemec, Gregor; Del Marmol, Veronique
2016-06-01
High-definition optical coherence tomography (HD-OCT) features of basal cell carcinoma (BCC) have recently been defined. We assessed in vivo optical properties (IV-OP) of BCC, by HD-OCT. Moreover their critical values for BCC subtype differentiation were determined. The technique of semi-log plot whereby an exponential function becomes linear has been implemented on HD-OCT signals. The relative attenuation factor (µraf ) at different skin layers could be assessed.. IV-OP of superficial BCC with high diagnostic accuracy (DA) and high negative predictive values (NPV) were (i) decreased µraf in lower part of epidermis and (ii) increased epidermal thickness (E-T). IV-OP of nodular BCC with good to high DA and NPV were (i) less negative µraf in papillary dermis compared to normal adjacent skin and (ii) significantly decreased E-T and papillary dermal thickness (PD-T). In infiltrative BCC (i) high µraf in reticular dermis compared to normal adjacent skin and (ii) presence of peaks and falls in reticular dermis had good DA and high NPV. HD-OCT seems to enable the combination of in vivo morphological analysis of cellular and 3-D micro-architectural structures with IV-OP analysis of BCC. This permits BCC sub-differentiation with higher accuracy than in vivo HD-OCT analysis of morphology alone. PMID:27375943
Boone, Marc; Suppa, Mariano; Miyamoto, Makiko; Marneffe, Alice; Jemec, Gregor; Del Marmol, Veronique
2016-01-01
High-definition optical coherence tomography (HD-OCT) features of basal cell carcinoma (BCC) have recently been defined. We assessed in vivo optical properties (IV-OP) of BCC, by HD-OCT. Moreover their critical values for BCC subtype differentiation were determined. The technique of semi-log plot whereby an exponential function becomes linear has been implemented on HD-OCT signals. The relative attenuation factor (µraf) at different skin layers could be assessed.. IV-OP of superficial BCC with high diagnostic accuracy (DA) and high negative predictive values (NPV) were (i) decreased µraf in lower part of epidermis and (ii) increased epidermal thickness (E-T). IV-OP of nodular BCC with good to high DA and NPV were (i) less negative µraf in papillary dermis compared to normal adjacent skin and (ii) significantly decreased E-T and papillary dermal thickness (PD-T). In infiltrative BCC (i) high µraf in reticular dermis compared to normal adjacent skin and (ii) presence of peaks and falls in reticular dermis had good DA and high NPV. HD-OCT seems to enable the combination of in vivo morphological analysis of cellular and 3-D micro-architectural structures with IV-OP analysis of BCC. This permits BCC sub-differentiation with higher accuracy than in vivo HD-OCT analysis of morphology alone. PMID:27375943
NASA Astrophysics Data System (ADS)
Bergner, Georg; Catterall, Simon
2016-08-01
We discuss the motivations, difficulties and progress in the study of supersymmetric lattice gauge theories focusing in particular on 𝒩 = 1 and 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.
Flat Band Quastiperiodic Lattices
NASA Astrophysics Data System (ADS)
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.
Laterally closed lattice homomorphisms
NASA Astrophysics Data System (ADS)
Toumi, Mohamed Ali; Toumi, Nedra
2006-12-01
Let A and B be two Archimedean vector lattices and let be a lattice homomorphism. We call that T is laterally closed if T(D) is a maximal orthogonal system in the band generated by T(A) in B, for each maximal orthogonal system D of A. In this paper we prove that any laterally closed lattice homomorphism T of an Archimedean vector lattice A with universal completion Au into a universally complete vector lattice B can be extended to a lattice homomorphism of Au into B, which is an improvement of a result of M. Duhoux and M. Meyer [M. Duhoux and M. Meyer, Extended orthomorphisms and lateral completion of Archimedean Riesz spaces, Ann. Soc. Sci. Bruxelles 98 (1984) 3-18], who established it for the order continuous lattice homomorphism case. Moreover, if in addition Au and B are with point separating order duals (Au)' and B' respectively, then the laterally closedness property becomes a necessary and sufficient condition for any lattice homomorphism to have a similar extension to the whole Au. As an application, we give a new representation theorem for laterally closed d-algebras from which we infer the existence of d-algebra multiplications on the universal completions of d-algebras.
Björner, Anders
1987-01-01
A continuous analogue to the partition lattices is presented. This is the metric completion of the direct limit of a system of embeddings of the finite partition lattices. The construction is analogous to von Neumann's construction of a continuous geometry over a field F from the finite-dimensional projective geometries over F. PMID:16593874
Honeycomb lattices with defects
NASA Astrophysics Data System (ADS)
Spencer, Meryl A.; Ziff, Robert M.
2016-04-01
In this paper, we introduce a variant of the honeycomb lattice in which we create defects by randomly exchanging adjacent bonds, producing a random tiling with a distribution of polygon edges. We study the percolation properties on these lattices as a function of the number of exchanged bonds using an alternative computational method. We find the site and bond percolation thresholds are consistent with other three-coordinated lattices with the same standard deviation in the degree distribution of the dual; here we can produce a continuum of lattices with a range of standard deviations in the distribution. These lattices should be useful for modeling other properties of random systems as well as percolation.
NASA Astrophysics Data System (ADS)
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.
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.
Magnetic properties and atomic ordering of BCC Heusler alloy Fe2MnGa ribbons
NASA Astrophysics Data System (ADS)
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.
FAST TRACK COMMUNICATION: Finite-temperature magnetism in bcc Fe under compression
NASA Astrophysics Data System (ADS)
Sha, Xianwei; Cohen, R. E.
2010-09-01
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as functions of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles linearized augmented plane-wave computations to examine various ferromagnetic, anti-ferromagnetic, and noncollinear spin spiral states at zero temperature. The tight-binding data are fit to a generalized Heisenberg Hamiltonian to describe the magnetic energy functional based on local moments. We then use Monte Carlo simulations to compute the magnetic susceptibility, the Curie temperature, heat capacity, and magnetic free energy. Including the finite-temperature magnetism improves the agreement with experiment for the calculated thermal expansion coefficients.
Vacancy-mediated fcc/bcc phase separation in Fe1 -xNix ultrathin films
NASA Astrophysics Data System (ADS)
Menteş, T. O.; Stojić, N.; Vescovo, E.; Ablett, J. M.; Niño, M. A.; Locatelli, A.
2016-08-01
The phase separation occurring in Fe-Ni thin films near the Invar composition is studied by using high-resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 ∘C ,Fe0.70Ni0.30 films on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the diffusing species in forming the chemical heterogeneity. The experimentally determined energy barrier of 1.59 ±0.09 eV is identified as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.
NASA Astrophysics Data System (ADS)
You, Y.; Yan, M. F.
2013-05-01
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.
Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate Calculations
NASA Technical Reports Server (NTRS)
Good, Brian S.
2003-01-01
We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.
Synergetic effects of Mn and Si in the interaction with point defects in bcc Fe
NASA Astrophysics Data System (ADS)
Bakaev, A.; Terentyev, D.; He, X.; Van Neck, D.
2014-12-01
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.
Intaraudom, Chakapong; Nitthithanasilp, Sutichai; Rachtawee, Pranee; Boonruangprapa, Tanapong; Prabpai, Samran; Kongsaeree, Palangpon; Pittayakhajonwut, Pattama
2015-12-01
Ten compounds including nine phenalenone derivatives (five bipolarides and four bipolarols) and a sesterterpene acid (bipolarenic acid), were isolated from a marine isolated of the fungus Lophiostoma bipolare (BCC25910), along with the known compounds, (-)-scleroderolide, (-)-sclerodin, and oxasetin. Chemical structures were elucidated based on NMR spectroscopic data and HRESIMS analysis. In addition, the absolute configurations of the phenalenones were resolved using specific rotations and chemical means, while the relative configuration of bipolarenic acid was confirmed by X-ray crystallographic analysis. The compounds were evaluated for biological activity against the Plasmodium falciparum K-1 strain, Candida albicans, and Bacillus cereus, and for cytotoxicity against both cancerous and non-cancerous cells. PMID:26582262
Computer Simulations of Interstitial Loop Growth Kinetics in irradiated bcc Fe
Li, Yulan; Hu, Shenyang Y.; Henager, Charles H.; Deng, Huiqiu; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.
2012-08-01
The growth kinetics of (001) [001] interstitial loops in bcc Fe is studied by phase-field modeling. The effect of defect (vacancy/interstitial) concentration, generation, recombination, sink strength, and elastic interaction on the growth kinetics of interstitial loops is systematically simulated. Results show that the elastic interaction between the defects and interstitial loops speeds up the growth kinetics and affects the morphology of the interstitial loops. Linear growth rate, i.e., the loop average radius is linear to time, under both aging and irradiation are predicted, which is in agreement with experimental observation. The results also show that the interstitial loop growth rate, which is directly related to the sink strength of the interstitial loop for interstitials, increases linearly with the initial interstitial concentration during aging while changing logarithmically with the interstitial generation rate under irradiation.
Patra, Anirban; McDowell, David L.
2016-03-25
We use a continuum crystal plasticity framework to study the effect of microstructure and mesoscopic factors on dislocation channeling and flow localization in an irradiated model bcc alloy. For simulated dislocation channeling characteristics we correlate the dislocation and defect densities in the substructure, local Schmid factor, and stress triaxiality, in terms of their temporal and spatial evolution. A metric is introduced to assess the propensity for localization and is correlated to the grain-level Schmid factor. We also found that localization generally takes place in grains with a local Schmid factor in the range 0.42 or higher. Surface slip step heightsmore » are computed at free surfaces and compared to relevant experiments.« less
Solute/impurity diffusivities in bcc Fe: A first-principles study
NASA Astrophysics Data System (ADS)
Zhang, Chong; Fu, Jie; Li, Ruihuan; Zhang, Pengbo; Zhao, Jijun; Dong, Chuang
2014-12-01
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.
Moment Mapping of bcc Fe1-xMnx Alloy Films on MgO(001)
NASA Astrophysics Data System (ADS)
Idzerda, Yves; Bhatkar, Harsh; Arenholz, Elke
2015-03-01
The magnetic moments of ~ 20 nm single crystal films of compositionally graded Fe1-xMnx films (0.1 <= x <= 0.2) grown on MgO(001) are determined by spatially resolved moment mapping using X-ray absorption spectroscopy (XAS) and magnetic circular dichroism (MCD). RHEED measurements confirmed that the growth of Fe1-xMnx films remained epitaxial and in the bcc phase up to x =0.35 but, like Fe growth, is rotated 45 degree with respect to the MgO(001) surface net. This is beyond the bulk bcc stability limit of x =0.12. Both magnetometry and XMCD measurements show that the net magnetic moment of these alloy films behave similarly to the bulk behavior, with a gradual moment reduction at low Mn concentrations followed by an abrupt departure from the Slater-Pauling curve and disappearance of the moment at x =0.15. By generating a compositional variation around this critical concentration and subsequently using spatially resolved mapping of the X-ray absorption at the Fe and Mn L3-edge using linear and circular polarized soft X-rays, the local composition and elemental moments can be simultaneously mapped across the surface of the sample. The Fe moment is found to gradually reduce with increasing Mn content with a very abrupt decline at x =0.15. Surprisingly, the Mn moment shows a very small net moment (<0.1 muB) at all compositions, suggesting a complicated Mn spin structure.
NASA Astrophysics Data System (ADS)
Weidner, Carrie; Yu, Hoon; Anderson, Dana
2016-05-01
In this work, we report on progress towards performing interferometry using atoms trapped in an optical lattice. That is, we start with atoms in the ground state of an optical lattice potential V(x) =V0cos [ 2 kx + ϕ(t) ] , and by a prescribed phase function ϕ(t) , transform from one atomic wavefunction to another. In this way, we implement the standard interferometric sequence of beam splitting, propagation, reflection, reverse propagation, and recombination. Through the use of optimal control techniques, we have computationally demonstrated a scalable accelerometer that provides information on the sign of the applied acceleration. Extension of this idea to a two-dimensional shaken-lattice-based gyroscope is discussed. In addition, we report on the experimental implementation of the shaken lattice system.
ORGINOS,K.
2003-01-07
I review the current status of hadronic structure computations on the lattice. I describe the basic lattice techniques and difficulties and present some of the latest lattice results; in particular recent results of the RBC group using domain wall fermions are also discussed. In conclusion, lattice computations can play an important role in understanding the hadronic structure and the fundamental properties of Quantum Chromodynamics (QCD). Although some difficulties still exist, several significant steps have been made. Advances in computer technology are expected to play a significant role in pushing these computations closer to the chiral limit and in including dynamical fermions. RBC has already begun preliminary dynamical domain wall fermion computations [49] which we expect to be pushed forward with the arrival of QCD0C. In the near future, we also expect to complete the non-perturbative renormalization of the relevant derivative operators in quenched QCD.
Superalloy Lattice Block Structures
NASA Technical Reports Server (NTRS)
Nathal, M. V.; Whittenberger, J. D.; Hebsur, M. G.; Kantzos, P. T.; Krause, D. L.
2004-01-01
Initial investigations of investment cast superalloy lattice block suggest that this technology will yield a low cost approach to utilize the high temperature strength and environmental resistance of superalloys in lightweight, damage tolerant structural configurations. Work to date has demonstrated that relatively large superalloy lattice block panels can be successfully investment cast from both IN-718 and Mar-M247. These castings exhibited mechanical properties consistent with the strength of the same superalloys measured from more conventional castings. The lattice block structure also accommodates significant deformation without failure, and is defect tolerant in fatigue. The potential of lattice block structures opens new opportunities for the use of superalloys in future generations of aircraft applications that demand strength and environmental resistance at elevated temperatures along with low weight.
Model calculations of edge dislocation defects and vacancies in α-Iron lattice
NASA Astrophysics Data System (ADS)
Petrov, L.; Troev, T.; Nankov, N.; Popov, E.
2010-01-01
Two models of defects in perfect α-iron lattice were discussed. In the perfect bcc iron lattice 42×42×42 ao (ao = 2,87 Å) an edge dislocation was created, moving the second half of the bulk on one ao distance. This action generates a little volume in the middle of the bulk witch increases of the positron lifetime (PLT) calculated using the superimposed-atom method of Puska and Nieminen [1]. The result of 118 ps PLT in simple edge dislocation's model is in a good concurrence with earlier publications and experimental data [2]. Through the dislocation line one, two and three vacancies were localized. These models give the results for PLT of 146, 157 and 167 ps respectively. The computer simulations were performed using Finnis-Sinclair (FS) N-body potential.
Automated Lattice Perturbation Theory
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.
Legless locomotion in lattices
NASA Astrophysics Data System (ADS)
Schiebel, Perrin; Dai, Jin; Gong, Chaohui; Serrano, Miguel M.; Mendelson, Joseph R., III; Choset, Howie; Goldman, Daniel I.
2015-03-01
By propagating waves from head to tail, limbless organisms like snakes can traverse terrain composed of rocks, foliage, soil and sand. Previous research elucidated how rigid obstacles influence snake locomotion by studying a model terrain-symmetric lattices of pegs placed in hard ground. We want to understand how different substrate-body interaction modes affect performance in desert-adapted snakes during transit of substrates composed of both rigid obstacles and granular media (GM). We tested Chionactis occipitalis, the Mojave shovel-nosed snake, in two laboratory treatments: lattices of 0 . 64 cm diameter obstacles arrayed on both a hard, slick substrate and in a GM of ~ 0 . 3 mm diameter glass particles. For all lattice spacings, d, speed through the hard ground lattices was less than that in GM lattices. However, maximal undulation efficiencies ηu (number of body lengths advanced per undulation cycle) in both treatments were comparable when d was intermediate. For other d, ηu was lower than this maximum in hard ground lattices, while on GM, ηu was insensitive to d. To systematically explore such locomotion, we tested a physical robot model of the snake; performance depended sensitively on base substrate, d and body wave parameters.
NASA Astrophysics Data System (ADS)
Knuth, Kevin H.
2009-12-01
Previous derivations of the sum and product rules of probability theory relied on the algebraic properties of Boolean logic. Here they are derived within a more general framework based on lattice theory. The result is a new foundation of probability theory that encompasses and generalizes both the Cox and Kolmogorov formulations. In this picture probability is a bi-valuation defined on a lattice of statements that quantifies the degree to which one statement implies another. The sum rule is a constraint equation that ensures that valuations are assigned so as to not violate associativity of the lattice join and meet. The product rule is much more interesting in that there are actually two product rules: one is a constraint equation arises from associativity of the direct products of lattices, and the other a constraint equation derived from associativity of changes of context. The generality of this formalism enables one to derive the traditionally assumed condition of additivity in measure theory, as well introduce a general notion of product. To illustrate the generic utility of this novel lattice-theoretic foundation of measure, the sum and product rules are applied to number theory. Further application of these concepts to understand the foundation of quantum mechanics is described in a joint paper in this proceedings.
NASA Astrophysics Data System (ADS)
Dézerald, Lucile; Ventelon, Lisa; Willaime, François; Clouet, Emmanuel; Rodney, David
2014-06-01
Ab initio methods, based on the Density Functional Theory (DFT), have been extensively used to study point defects and defect clusters in materials. Present HPC resources and DFT codes now allow similar investigations to be performed on dislocations. The study of these extended defects requires not only larger simulation cells but also a higher accuracy because the energy differences, which are involved, are rather small, typically 50-to-100 meV for supercells containing 50-to-500 atoms. The topology of the Peierls potential of screw dislocations with 1/2 <111>Burgers vector, i.e. the 2D energy landscape seen by these dislocations, is being completely revisited by DFT calculations. From results obtained in all body-centered cubic (bcc) transition metals, except Cr (V, Nb, Ta, Mo, W and Fe), using the PWSCF code, which is part of the Quantum-Espresso package, we concluded that the 2D Peierls potentials have two common features: the single-hump shape of the barrier between two minima of the potential, and the presence of a maximum - and not a minimum as predicted by most empirical potentials - around the split core. In iron, the topology of the Peierls potential is reversed compared to the classical sinusoidal picture: the location of the saddle point and the maximum are indeed inverted with unexpected flat regions. The first results obtained within the framework of the PRACE project, DIMAIM (DIslocations in Metals using Ab Initio Methods), started at the beginning of 2013, will also be presented. In particular, in order to address the twinning-antitwinning asymmetry often observed in bcc metals and regarded as the major contribution to the breakdown of Schmid's law, we have determined the crystal orientation dependence of the Peierls stress, i.e. the critical stress required for dislocation motion. These computationally most expensive simulations were performed on the PRACE Tier-0 system at Barcelona Supercomputing Center (Marenostrum III). The scalability results
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Bronx Community Coll., NY.
As part of an on-going study, all 1,818 graduates and 6,847 non-graduates who left Bronx Community College (BCC) in 1975-76 were surveyed by mail, with a return of 1,681 responses representing 52.4% of graduate and 20% of the non-graduate sample. Findings included the following: (1) 63% of graduates and 48% of non-graduates responding continued…
Lattice Boltzmann Stokesian dynamics.
Ding, E J
2015-11-01
Lattice Boltzmann Stokesian dynamics (LBSD) is presented for simulation of particle suspension in Stokes flows. This method is developed from Stokesian dynamics (SD) with resistance and mobility matrices calculated using the time-independent lattice Boltzmann algorithm (TILBA). TILBA is distinguished from the traditional lattice Boltzmann method (LBM) in that a background matrix is generated prior to the calculation. The background matrix, once generated, can be reused for calculations for different scenarios, thus the computational cost for each such subsequent calculation is significantly reduced. The LBSD inherits the merits of the SD where both near- and far-field interactions are considered. It also inherits the merits of the LBM that the computational cost is almost independent of the particle shape. PMID:26651812
Latticed pentamode acoustic cloak
Chen, Yi; Liu, Xiaoning; Hu, Gengkai
2015-01-01
We report in this work a practical design of pentamode acoustic cloak with microstructure. The proposed cloak is assembled by pentamode lattice made of a single-phase solid material. The function of rerouting acoustic wave round an obstacle has been demonstrated numerically. It is also revealed that shear related resonance due to weak shear resistance in practical pentamode lattices punctures broadband feature predicted based on ideal pentamode cloak. As a consequence, the latticed pentamode cloak can only conceal the obstacle in segmented frequency ranges. We have also shown that the shear resonance can be largely reduced by introducing material damping, and an improved broadband performance can be achieved. These works pave the way for experimental demonstration of pentamode acoustic cloak. PMID:26503821
Lattice Boltzmann Stokesian dynamics
NASA Astrophysics Data System (ADS)
Ding, E. J.
2015-11-01
Lattice Boltzmann Stokesian dynamics (LBSD) is presented for simulation of particle suspension in Stokes flows. This method is developed from Stokesian dynamics (SD) with resistance and mobility matrices calculated using the time-independent lattice Boltzmann algorithm (TILBA). TILBA is distinguished from the traditional lattice Boltzmann method (LBM) in that a background matrix is generated prior to the calculation. The background matrix, once generated, can be reused for calculations for different scenarios, thus the computational cost for each such subsequent calculation is significantly reduced. The LBSD inherits the merits of the SD where both near- and far-field interactions are considered. It also inherits the merits of the LBM that the computational cost is almost independent of the particle shape.
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.
Suwannarangsee, Surisa; Arnthong, Jantima; Eurwilaichitr, Lily; Champreda, Verawat
2014-10-01
Enzymatic hydrolysis of lignocellulosic biomass into fermentable sugars is a key step in the conversion of agricultural by-products to biofuels and value-added chemicals. Utilization of a robust microorganism for on-site production of biomass-degrading enzymes has gained increasing interest as an economical approach for supplying enzymes to biorefinery processes. In this study, production of multi-polysaccharide-degrading enzymes from Aspergillus aculeatus BCC199 by solid-state fermentation was improved through the statistical design approach. Among the operational parameters, yeast extract and soybean meal as well as the nonionic surfactant Tween 20 and initial pH were found as key parameters for maximizing production of cellulolytic and hemicellulolytic enzymes. Under the optimized condition, the production of FPase, endoglucanase, β-glucosidase, xylanase, and β-xylosidase was achieved at 23, 663, 88, 1,633, and 90 units/g of dry substrate, respectively. The multi-enzyme extract was highly efficient in the saccharification of alkaline-pretreated rice straw, corn cob, and corn stover. In comparison with commercial cellulase preparations, the BCC199 enzyme mixture was able to produce remarkable yields of glucose and xylose, as it contained higher relative activities of β-glucosidase and core hemicellulases (xylanase and β-xylosidase). These results suggested that the crude enzyme extract from A. aculeatus BCC199 possesses balanced cellulolytic and xylanolytic activities required for the efficient saccharification of lignocellulosic biomass feedstocks, and supplementation of external β-glucosidase or xylanase was dispensable. The work thus demonstrates the high potential of A. aculeatus BCC199 as a promising producer of lignocellulose-degrading enzymes for the biomass conversion industry. PMID:25001556
Computational study of atomic mobility for the bcc phase of the U-Pu-Zr ternary system
NASA Astrophysics Data System (ADS)
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.
Heats of Segregation of BCC Metals Using Ab Initio and Quantum Approximate Methods
NASA Technical Reports Server (NTRS)
Good, Brian; Chaka, Anne; Bozzolo, Guillermo
2003-01-01
Many multicomponent alloys exhibit surface segregation, in which the composition at or near a surface may be substantially different from that of the bulk. A number of phenomenological explanations for this tendency have been suggested, involving, among other things, differences among the components' surface energies, molar volumes, and heats of solution. From a theoretical standpoint, the complexity of the problem has precluded a simple, unified explanation, thus preventing the development of computational tools that would enable the identification of the driving mechanisms for segregation. In that context, we investigate the problem of surface segregation in a variety of bcc metal alloys by computing dilute-limit heats of segregation using both the quantum-approximate energy method of Bozzolo, Ferrante and Smith (BFS), and all-electron density functional theory. In addition, the composition dependence of the heats of segregation is investigated using a BFS-based Monte Carlo procedure, and, for selected cases of interest, density functional calculations. Results are discussed in the context of a simple picture that describes segregation behavior as the result of a competition between size mismatch and alloying effects
Influence of point defects on grain boundary mobility in bcc tungsten.
Borovikov, Valery; Tang, Xian-Zhu; Perez, Danny; Bai, Xian-Ming; Uberuaga, Blas P; Voter, Arthur F
2013-01-23
Atomistic computer simulations were performed to study the influence of radiation-induced damage on grain boundary (GB) sliding processes in bcc tungsten (W), the divertor material in the ITER tokamak and the leading candidate for the first wall material in future fusion reactors. In particular, we calculated the average sliding-friction force as a function of the number of point defects introduced into the GB for a number of symmetric tilt GBs. In all cases the average sliding-friction force at fixed shear strain rate depends on the number of point defects introduced into the GB, and in many cases introduction of these defects reduces the average sliding-friction force by roughly an order of magnitude. We have also observed that as the number of interstitials in the GB is varied, the direction of the coupled GB motion sometimes reverses, causing the GB to migrate in the opposite direction under the same applied shear stress. This could be important in the microstructural evolution of polycrystalline W under the harsh radiation environment in a fusion reactor, in which high internal stresses are present and frequent collision cascades generate interstitials and vacancies. PMID:23238084
Elastic constants of bcc shape-memory binary alloys: Effect of the configurational ordering
NASA Astrophysics Data System (ADS)
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.
On the interaction between perfect interstitial clusters and a vacancy in BCC, FCC and HCP metals
Puigvi, Mary Angels; Serra, Anna; de Diego, Nieves; Osetskiy, Yury N; Bacon, David J
2004-01-01
Point defects and defect clusters have been observed in metals irradiated by high-energy particles. Interactions of these defects between themselves and with existing microstructure features cause microstructure evolution and lead to changes in mechanical and physical properties of the irradiated materials. Models for prediction of radiation-induced changes should include details of reactions involving defects, and so in this paper we present the results of atomic-scale computer modelling of interactions between a cluster of self-interstitial atoms (SIAs) and a single vacancy in models of bcc, fcc and hcp metals. The vacancy is taken to lie on or within the glide prism of the cluster. This type of reaction is considered to be one of the most frequent because formation of SIA clusters, particularly glissile clusters, is commonly observed in high-energy displacement cascades in all metals. The interaction depends strongly on the dislocation nature of the cluster and therefore these interactions are different in the three crystal structures. Vacancy-SIA recombination, in particular, is inhibited by dissociation of the SIA loop on its glide prism.
Vibrational contributions to the stability of point defects in bcc iron: A first-principles study
NASA Astrophysics Data System (ADS)
Lucas, G.; Schäublin, R.
2009-09-01
The purpose of this study is to investigate the modes of vibration of the self-interstitial atoms and the vacancy in bcc iron and to estimate how the vibrational properties can affect the stability of these defects. The phonon density of states of the vacancy and the self-interstitials have been calculated within the quasi harmonic approximation using density functional theory calculations. It was observed that self-interstitial atoms have several localized high frequency modes of vibration related to the stretching of the dumbbell bond, but also soft modes favoring their migration. From the phonon density of states, the vibrational contributions to the free energy have been estimated for finite temperatures. Results are compared to previous work performed by others using empirical potentials. We found a rather large formation entropy for the vacancy, SVf = 4.08 kB. Our results show that the vibrational entropy can have a significant influence on the formation of the point defects even at moderate temperature. Possible consequences on the mobility of these defects are also discussed.
Zhou, Dongwen; Visessanguan, Wonnop; Chaikaew, Siriporn; Benjakul, Soottawat; Oda, Kohei; Wlodawer, Alexander
2014-01-01
Histamine dehydrogenase (HADH) catalyzes the oxidative deamination of histamine, resulting in the production of imidazole acetaldehyde and an ammonium ion. The enzyme isolated from the newly identified halophilic archaeon Natrinema gari BCC 24369 is significantly different from the previously described protein from Nocardioides simplex. This newly identified HADH comprises three subunits with molecular weights of 49.0, 24.7 and 23.9 kDa, respectively, and is optimally active under high-salt conditions (3.5–5 M NaCl). As a step in the exploration of the unique properties of the protein, the HADH heterotrimer was purified and crystallized. Crystals were obtained using the sitting-drop vapor-diffusion method from a solution composed of 0.2 M calcium chloride dihydrate, 0.1 M HEPES pH 7.5, 28% PEG 400. Diffraction data were collected at −173°C to a resolution limit of 2.4 Å on the Southeast Regional Collaborative Access Team (SER-CAT) beamline 22-ID at the Advanced Photon Source, Argonne National Laboratory. The crystals belonged to the monoclinic space group C2, with unit-cell parameters a = 211.9, b = 58.6, c = 135.4 Å, β = 103.0°. The estimated Matthews coefficient is 3.21 Å3 Da−1, corresponding to 61.7% solvent content. PMID:25005094
3D dislocation dynamics: stress-strain behavior and hardening mechanisms in FCC and BCC metals
Hirth, J P; Rhee, M; Zhib, H M; de la Rubia, T D
1999-02-19
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 under development. 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 in 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 dislocations. The microstructure investigated 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 hardening.
A new mechanism of loop formation and transformation in bcc iron without dislocation reaction
NASA Astrophysics Data System (ADS)
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 <1 0 0> and ½<1 1 1> 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<1 1 1>{2 1 1} and <1 0 0>{1 0 0} components which are considered as intermediate stages of transformation of ½<1 1 1> loops to <1 0 0>. 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.
Atomistic studies of nucleation of He clusters and bubbles in bcc iron
NASA Astrophysics Data System (ADS)
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 <111> clusters, and only the dislocation loops with a Burgers vector of b = 1/2 <111> 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.
Grain Size Dependence of Uniform Elongation in Single-Phase FCC/BCC Metals
NASA Astrophysics Data System (ADS)
Liu, Haiting; Shen, Yao; Ma, Jiawei; Zheng, Pengfei; Zhang, Lei
2016-07-01
We studied the dependence of uniform elongation on grain size in the range of submicron to millimeter for single-phase FCC/BCC metals by reviewing recent experimental results and applying crystal plasticity finite element method simulation. In the order of increasing grain size, uniform elongation can be divided into three stages, namely low elongation stage, nearly constant elongation stage, and decreased elongation with large scatters stage. Low elongation stage features a dramatic increase near the critical grain size at the end of the stage, which is primarily attributed to the emergence of dislocation cell size transition from ultrafine to mid-size grain. Other factors can be neglected due to their negligible influence on overall variation trend. In nearly constant elongation stage, uniform elongation remains unchanged at a high level in general. As grain size keeps growing, uniform elongation starts decreasing and becomes scattered upon a certain grain size, indicating the initiation of decreased elongation with large scatters stage. It is shown that the increase is not linear or smooth but rather sharp at the end of low elongation stage, leading to a wider range in nearly constant elongation stage. The grain size dependence of uniform elongation can serve as a guiding principle for designing small uniaxial tensile specimens for mechanical testing, where size effect matters in most cases.
An experimental statistical analysis of stress projection factors in BCC tantalum
Carroll, J. D.; Clark, B. G.; Buchheit, T. E.; Boyce, B. L.; Weinberger, C. R.
2013-10-01
Crystallographic slip planes in body centered cubic (BCC) metals are not fully understood. In polycrystals, there are additional confounding effects from grain interactions. This paper describes an experimental investigation into the effects of grain orientation and neighbors on elastic–plastic strain accumulation. In situ strain fields were obtained by performing digital image correlation (DIC) on images from a scanning electron microscope (SEM) and from optical microscopy. These strain fields were statistically compared to the grain structure measured by electron backscatter diffraction (EBSD). Spearman rank correlations were performed between effective strain and six microstructural factors including four Schmid factors associated with the <111> slip direction, grain size, and Taylor factor. Modest correlations (~10%) were found for a polycrystal tension specimen. The influence of grain neighbors was first investigated by re-correlating the polycrystal data using clusters of similarly-oriented grains identified by low grain boundary misorientation angles. Second, the experiment was repeated on a tantalum oligocrystal, with through-thickness grains. Much larger correlation coefficients were found in this multicrystal due to the dearth of grain neighbors and subsurface microstructure. Finally, a slip trace analysis indicated (in agreement with statistical correlations) that macroscopic slip often occurs on {110}<111> slip systems and sometimes by pencil glide on maximum resolved shear stress planes (MRSSP). These results suggest that Schmid factors are suitable for room temperature, quasistatic, tensile deformation in tantalum as long as grain neighbor effects are accounted for.
Atomistic studies of nucleation of He clusters and bubbles in BCC iron
Yang, Li; Deng, Huiqiu; Gao, Fei; Heinisch, Howard L.; Kurtz, Richard J.; Hu, Shenyang Y.; Li, Yulan; Zu, Xiaotao
2013-05-15
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-He 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 <111> clusters, and only the dislocation loops with a Burgers vector of b =1/2<111> 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.
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
Atomic-scale simulations of material behaviors and tribology properties for BCC metal film
NASA Astrophysics Data System (ADS)
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).
Herchenroeder, J.W.
1988-01-01
The high temperature bcc allotrope of a rare earth metal has the potential for substantially different magnetic properties than the room temperature hexagonal (hcp or dcp) counterpart because of its more symmetrical crystal field. The stabilization by alloying and quenching of this bcc phase was studied for La-M alloys where M is a non-rare earth metal from Group II or III. The factors influencing the stabilization, such as size of M and quench rate, are discussed. {gamma}La (bcc) could be retained over a composition range around the eutectoid composition by Mg or Cd alloying. A comparison of T{sub o} curves of the various alloy systems suggest that the eutectoid temperature of the La-M system must be approximately equal to or less than a critical T{sub o} temperature of 515{degree}C if the bcc phase is to be retained by quenching. The thermal stability of {beta}Gd (bcc) was investigated by DTA and isothermal annealing. It was found to transform to an intermediate phase before reverting to the equilibrium phases in contrast to {gamma}La alloys which decompose directly on heating to the equilibrium phases. Bcc {beta}Gd and {beta}Dy stabilized by Mg additions exhibit spin glass-like behavior. Both systems show field cooling effects in the magnetic susceptibility which is indicative of spin freezing reactions.
NASA Astrophysics Data System (ADS)
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).
Andreas S. Kronfeld
2002-09-30
After reviewing some of the mathematical foundations and numerical difficulties facing lattice QCD, I review the status of several calculations relevant to experimental high-energy physics. The topics considered are moments of structure functions, which may prove relevant to search for new phenomena at the LHC, and several aspects of flavor physics, which are relevant to understanding CP and flavor violation.
Feng Haidong; Siegel, Warren
2006-08-15
We propose some new simplifying ingredients for Feynman diagrams that seem necessary for random lattice formulations of superstrings. In particular, half the fermionic variables appear only in particle loops (similarly to loop momenta), reducing the supersymmetry of the constituents of the type IIB superstring to N=1, as expected from their interpretation in the 1/N expansion as super Yang-Mills.
ERIC Educational Resources Information Center
Scott, Paul
2006-01-01
A "convex" polygon is one with no re-entrant angles. Alternatively one can use the standard convexity definition, asserting that for any two points of the convex polygon, the line segment joining them is contained completely within the polygon. In this article, the author provides a solution to a problem involving convex lattice polygons.
NASA Astrophysics Data System (ADS)
Schaich, David
2016-03-01
Lattice field theory provides a non-perturbative regularization of strongly interacting systems, which has proven crucial to the study of quantum chromodynamics among many other theories. Supersymmetry plays prominent roles in the study of physics beyond the standard model, both as an ingredient in model building and as a tool to improve our understanding of quantum field theory. Attempts to apply lattice techniques to supersymmetric field theories have a long history, but until recently these efforts have generally encountered insurmountable difficulties related to the interplay of supersymmetry with the lattice discretization of spacetime. In recent years these difficulties have been overcome for a class of theories that includes the particularly interesting case of maximally supersymmetric Yang-Mills (N = 4 SYM) in four dimensions, which is a cornerstone of AdS/CFT duality. In combination with computational advances this progress enables practical numerical investigations of N = 4 SYM on the lattice, which can address questions that are difficult or impossible to handle through perturbation theory, AdS/CFT duality, or the conformal bootstrap program. I will briefly review some of the new ideas underlying this recent progress, and present some results from ongoing large-scale numerical calculations, including comparisons with analytic predictions.
NASA Astrophysics Data System (ADS)
Weidner, Carrie; Yu, Hoon; Anderson, Dana
2015-05-01
This work introduces a method to perform interferometry using atoms trapped in an optical lattice. Starting at t = 0 with atoms in the ground state of a lattice potential V(x) =V0cos [ 2 kx + ϕ(t) ] , we show that it is possible to transform from one atomic wavefunction to another by a prescribed shaking of the lattice, i.e., by an appropriately tailored time-dependent phase shift ϕ(t) . In particular, the standard interferometer sequence of beam splitting, propagation, reflection, reverse propagation, and recombination can be achieved via a set of phase modulation operations {ϕj(t) } . Each ϕj(t) is determined using a learning algorithm, and the split-step method calculates the wavefunction dynamics. We have numerically demonstrated an interferometer in which the shaken wavefunctions match the target states to better than 1 % . We carried out learning using a genetic algorithm and optimal control techniques. The atoms remain trapped in the lattice throughout the full interferometer sequence. Thus, the approach may be suitable for use in an dynamic environment. In addition to the general principles, we discuss aspects of the experimental implementation. Supported by the Office of Naval Research (ONR) and Northrop Grumman.
Fabricius, Eva-Maria; Kruse-Boitschenko, Ute; Khoury, Reem; Wildner, Gustav-Paul; Raguse, Jan-Dirk; Klein, Martin; Hoffmeister, Bodo
2009-12-01
In previous studies we demonstrated telomerase activity in frozen tissues from BCC and their tumor-free margins by the PCR ELISA. In this study we examined in the same frozen sections immunohistochemical presence of hTERT in the nucleus. After fixation in acetone and methanol followed by steaming we used for visualization the antigen-antibody reactions by APAAP. This was the best method of preparation of the frozen sections in our preliminary hTERT-study with squamous cell carcinomas. This study was supplemented with antibodies against Ki-67, nucleolin, common leucocyte antigen CD45 and mutated p53. The immunoreactive scores were determined and included the comparison with telomerase activity. The investigation of hTERT expression was performed in the tissues of 41 patients with BCC and control tissues of 14 patients without tumor. Eleven commercial antibodies were used for a nuclear staining of hTERT expression. With the anti-hTERT antibodies we looked for both satisfactory distribution and intensity of immunohistochemical labeling in the carcinomas and in the squamous epithelia of the tumor centers, of the tumor-free margins and of the control tissues. The hTERT expression in the BCC was distributed heterogeneously. The score values established by the anti-hTERT antibodies used were variably or significantly increased. In the stroma they tended to be negative, so we disregarded stroma hTERT. Proof of hTERT did not differ uniformly from telomerase activity. We compared the high with the lower median hTERT values in the Kaplan-Meier curve. Patients with lower hTERT scores in the center or tumor margin as shown by some of the antibodies suffered relapse earlier. Finally, we compared the hTERT expression in BCC tissues with the hTERT scores in HNSCC tissues from our previous study. Only one anti-hTERT antibody (our Ab 7) yielded significantly higher scores in BCC than in HNSCC. PMID:19885561
NASA Astrophysics Data System (ADS)
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
Plasticity and Failure in Nanocrystalline BCC Metals via Molecular Dynamics Simulation
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.
Bohemen, S. M. C. van; Sietsma, J.; Zwaag, S. van der
2006-10-01
The formation mechanisms of two hcp {alpha} phase morphologies in Ti-4.5Fe-6.8Mo-1.5Al have been investigated by optical microscopy (OM), atomic force microscopy (AFM), electron probe microanalysis (EPMA) and dilatometry. At relatively high temperatures primary {alpha} forms predominantly on prior bcc {beta} grain boundaries, whereas at lower temperatures so-called bainitic {alpha} plates nucleate both at grain boundaries and intragranularly. This morphological transition with decreasing temperature is associated with a change in transformation mechanism. The combined results of EPMA, OM and dilatometry show that the growth of these bainitic {alpha} plates is partitionless, and not accompanied by a volume change. Subsequently, a post-transformation redistribution of Fe takes place, which causes a dilatation that can be modelled based on the diffusion of Fe and the interface-area density. This mechanism as well as the formed microstructure are similar to bainite in steel, and therefore we chose to denote this transformation product as bainitic {alpha}. In addition, the AFM observations on bainitic {alpha} plates show an invariant plane strain surface relief with tilt angles that are consistent with the Burgers' transformation model based on shear. In contrast, the AFM results show that the formation of primary {alpha} is accompanied by an irregular dip on a free surface, which is in agreement with the volume decrease measured using dilatometry. Furthermore, the EPMA results show that primary {alpha} is formed by a partitioning transformation. The change in transformation mechanism with decreasing temperature is supported by the observed trend in both the dilatation and the volume fraction {alpha} as a function of temperature.
NASA Astrophysics Data System (ADS)
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.
Lattice Boltzmann morphodynamic model
NASA Astrophysics Data System (ADS)
Zhou, Jian Guo
2014-08-01
Morphological change due to sediment transport is a common natural phenomenon in real flows. It involves complex processes of erosion and deposition such as those along beaches and in river beds, imposing a strong strain on human beings. Studying and understanding morphodynamic evolution are essential to protect living environment. Although there are conventional numerical methods like finite difference method and finite volume method for forecast of morphological change by solving flow and morphodynamic equations, the methods are too complex/inefficient to be applied to a real large scale problem. To overcome this, a lattice Boltzmann method is developed to simulate morphological evolution under flows. It provides an alternative way of studying morphodynamics at the full advantages of the lattice Boltzmann methodology. The model is verified by applications to the evolution of one and two dimensional sand dunes under shallow water flows.
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.
Kronfeld, A.S.; Allison, I.F.; Aubin, C.; Bernard, C.; Davies, C.T.H.; DeTar, C.; Di Pierro, M.; Freeland, E.D.; Gottlieb, Steven; Gray, A.; Gregor, E.; Heller, U.M.; Hetrick, J.E.; El-Khadra, Aida X.; Levkova, L.; Mackenzie, P.B.; Maresca, F.; Menscher, D.; Nobes, M.; Okamoto, M.; Oktay, M.B.; /Fermilab /Glasgow U. /Columbia U. /Washington U., St. Louis /Utah U. /DePaul U. /Art Inst. of Chicago /Indiana U. /Ohio State U. /Arizona U. /APS, New York /U. Pacific, Stockton /Illinois U., Urbana /Cornell U., LEPP /Simon Fraser U. /UC, Santa Barbara
2005-09-01
In the past year, we calculated with lattice QCD three quantities that were unknown or poorly known. They are the q{sup 2} dependence of the form factor in semileptonic D {yields} K/{nu} decay, the decay constant of the D meson, and the mass of the B{sub c} meson. In this talk, we summarize these calculations, with emphasis on their (subsequent) confirmation by experiments.
Multipole plasmonic lattice solitons
Kou Yao; Ye Fangwei; Chen Xianfeng
2011-09-15
We theoretically demonstrate a variety of multipole plasmonic lattice solitons, including dipoles, quadrupoles, and necklaces, in two-dimensional metallic nanowire arrays with Kerr-type nonlinearities. Such solitons feature complex internal structures with an ultracompact mode size approaching or smaller than one wavelength. Their mode sizes and the stability characteristics are studied in detail within the framework of coupled mode theory. The conditions to form and stabilize these highly confined solitons are within the experimentally achievable range.
Nucleon Structure from Lattice QCD
David Richards
2007-09-05
Recent advances in lattice field theory, in computer technology and in chiral perturbation theory have enabled lattice QCD to emerge as a powerful quantitative tool in understanding hadron structure. I describe recent progress in the computation of the nucleon form factors and moments of parton distribution functions, before proceeding to describe lattice studies of the Generalized Parton Distributions (GPDs). In particular, I show how lattice studies of GPDs contribute to building a three-dimensional picture of the proton, I conclude by describing the prospects for studying the structure of resonances from lattice QCD.
Lattice QCD for parallel computers
NASA Astrophysics Data System (ADS)
Quadling, Henley Sean
Lattice QCD is an important tool in the investigation of Quantum Chromodynamics (QCD). This is particularly true at lower energies where traditional perturbative techniques fail, and where other non-perturbative theoretical efforts are not entirely satisfactory. Important features of QCD such as confinement and the masses of the low lying hadronic states have been demonstrated and calculated in lattice QCD simulations. In calculations such as these, non-lattice techniques in QCD have failed. However, despite the incredible advances in computer technology, a full solution of lattice QCD may still be in the too-distant future. Much effort is being expended in the search for ways to reduce the computational burden so that an adequate solution of lattice QCD is possible in the near future. There has been considerable progress in recent years, especially in the research of improved lattice actions. In this thesis, a new approach to lattice QCD algorithms is introduced, which results in very significant efficiency improvements. The new approach is explained in detail, evaluated and verified by comparing physics results with current lattice QCD simulations. The new sub-lattice layout methodology has been specifically designed for current and future hardware. Together with concurrent research into improved lattice actions and more efficient numerical algorithms, the very significant efficiency improvements demonstrated in this thesis can play an important role in allowing lattice QCD researchers access to much more realistic simulations. The techniques presented in this thesis also allow ambitious QCD simulations to be performed on cheap clusters of commodity computers.
Toward lattice fractional vector calculus
NASA Astrophysics Data System (ADS)
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.
Chui, C. P.; Zhou, Yan
2014-08-15
The understanding of the magnetovolume effect lacks explicit consideration of spin-lattice coupling at the atomic level, despite abundant theoretical and experimental studies throughout the years. This research gap is filled by the recently developed spin-lattice dynamics technique implemented in this study, which investigates the magnetovolume effect of isotropic body-centered-cubic (BCC) iron, a topic that has previously been subject to macroscopic analysis only. This approach demonstrates the magnetic anomaly followed by the volumetric changes associated with the effect, each characterized by the corresponding field-induced inflection temperature. The temperature of the heat capacity peaks is useful in determining the temperature for retarding the atomic volume increase. Moreover, this work shows the correlation between the effects of temperature and field strength in determining the equilibrium atomic volume of a ferromagnetic material under a magnetic field.
A Mechanical Lattice Aid for Crystallography Teaching.
ERIC Educational Resources Information Center
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)
Influence of Ni on the lattice stability of Fe-Ni alloys at multimegabar pressures
NASA Astrophysics Data System (ADS)
Vekilova, O. Yu.; Simak, S. I.; Ponomareva, A. V.; Abrikosov, I. A.
2012-12-01
The lattice stability trends of the primary candidate for Earth's core material, the Fe-Ni alloy, were examined from first principles. We employed the exact muffin-tin orbital method (EMTO) combined with the coherent potential approximation (CPA) for the treatment of alloying effects. It was revealed that high pressure reverses the trend in the relative stabilities of the body-centered cubic (bcc), face-centered cubic (fcc), and hexagonal close-packed (hcp) phases observed at ambient conditions. In the low pressure region the increase of Ni concentration in the Fe-Ni alloy enhances the bcc phase destabilization relative to the more close-packed fcc and hcp phases. However, at 300 GPa (Earth's core pressure), the effect of Ni addition is opposite. The reverse of the trend is associated with the suppression of the ferromagnetism of Fe when going from ambient pressures to pressure conditions corresponding to those of Earth's core. The first-principles results are explained in the framework of the canonical band model.
NASA Astrophysics Data System (ADS)
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.
Frequency of occurrence of LCS per cascade in bcc iron by PKA energy 30 keV
NASA Astrophysics Data System (ADS)
Elias, A.; Driss Khodja, M.
2009-11-01
The frequency of occurrence per cascade in bcc iron is studied by PKA energy 30keV using the fitting of potentials on linear collision sequences (LCS). Two embedded atom potentials that essentially differ by their repulsive branches are used in classical molecular dynamic (MD) with the code DYMOKA and its binary collision approximation (BCA) The Molière and Born Mayer potentials are used in the Binary Collision Approximation (BCA). The linear collision sequences (LCS) in iron can be generated with Marlowe code in BCA, using the potentials parameters. The BCA is used to accumulate cascade statistics and to build linear collision sequences distributions.
Lattice-induced nonadiabatic frequency shifts in optical lattice clocks
Beloy, K.
2010-09-15
We consider the frequency shift in optical lattice clocks which arises from the coupling of the electronic motion to the atomic motion within the lattice. For the simplest of three-dimensional lattice geometries this coupling is shown to affect only clocks based on blue-detuned lattices. We have estimated the size of this shift for the prospective strontium lattice clock operating at the 390-nm blue-detuned magic wavelength. The resulting fractional frequency shift is found to be on the order of 10{sup -18} and is largely overshadowed by the electric quadrupole shift. For lattice clocks based on more complex geometries or other atomic systems, this shift could potentially be a limiting factor in clock accuracy.
Herchenroeder, J.W.
1989-02-01
The high temperature bcc allotrope of a rare earth metal has the potential for substantially different magnetic properties than the room temperature hexagonal (hcp or dhcp) counterpart because of its more symmetrical crystal field. The stabilization by alloying and quenching of this bcc phase was studied for La-M alloys where M is an non-rare earth metal from Group II or III. The factors influencing the stabilization, such as size of M and quench rate, are discussed. ..gamma..La (bcc) could be retained over a composition range around the eutectoid composition by Mg or Cd alloying. A comparison of T/sub o/ curves of the various alloy systems suggest that the eutectoid temperature of the La-M system must be approximately equal to or less than a critical T/sub o/ temperature of 515/degree/C if the bcc phase is to be retained by quenching. The thermal stability of ..beta..Gd (bcc) was investigated by DTA and isothermal annealing. It was found to transform to an intermediate phase before reverting to the equilibrium phases in contrast to ..gamma..La alloys which decompose directly on heating to the equilibrium phases. 71 refs., 52 figs., 7 tabs.
Murphy, Mark P; Caraher, Emma
2015-11-01
Bacteria of the Burkholderia cepacia complex (Bcc) persist in the airways of people with cystic fibrosis (CF) despite the continuous recruitment of neutrophils. Most members of Bcc are multidrug resistant and can form biofilms. As such, we sought to investigate whether biofilm formation plays a role in protecting Bcc bacteria from neutrophils. Using the neutrophil-like, differentiated cell line, dHL60, we have shown for the first time that Bcc biofilms are enhanced in the presence of these cells. Biofilm biomass was greater following culture in the presence of dHL60 cells than in their absence, likely the result of incorporating dHL60 cellular debris into the biofilm. Moreover, we have demonstrated that mature biofilms (cultured for up to 72 h) induced necrosis in the cells. Established biofilms also acted as a barrier to the migration of the cells and masked the bacteria from being recognized by the cells; dHL60 cells expressed less IL-8 mRNA and secreted significantly less IL-8 when cultured in the presence of biofilms, with respect to planktonic bacteria. Our findings provide evidence that biofilm formation can, at least partly, enable the persistence of Bcc bacteria in the CF airway and emphasize a requirement for anti-biofilm therapeutics. PMID:26371179
Optical properties of bcc transition metals in the range 0-40eV
NASA Astrophysics Data System (ADS)
Romaniello, P.; de Boeij, P. L.; Carbone, F.; van der Marel, D.
2006-02-01
We present a systematic analysis of the optical properties of bcc transition metals in the groups VB: V, Nb, and Ta, and VIB: paramagnetic Cr, Mo, and W. For this we use our formulation of time-dependent current-density-functional theory for the linear response of metals. The calculated dielectric and electron energy-loss functions are compared with our ellipsometry measurements and with data reported in literature, showing an overall good agreement. The experimental data of the dielectric functions presented by Nestell and Christy and by Weaver differ mostly in the low-frequency region. However, we found that their reflectivity data are in very good agreement up to about 3eV . We attribute this apparent discrepancy to the Drude-like extrapolation model used by Weaver in the Kramers-Kronig procedure to extract the optical constants from their reflectivity data. Our experiments are in good agreement with Nestell and Christy’s data. The calculated absorption spectra show some deviations from the experiments, in particular in the 3d metals. We assign the spectra in terms of transitions between pairs of bands and we analyze which parts of the Brillouin zone are mainly involved in the absorption. Our results suggest that the blueshift of some spectral features in our calculations can be attributed mainly to the incorrect description of the virtual d bands by the approximations used for the ground state exchange-correlation functional. These virtual bands are too weakly bound by the local density and generalized gradient approximations, in particular in the 3d metals. We calculate separately the inter- and intraband contributions to the absorption and we show using a k•p analysis that, within the scalar-relativistic approximation, interband transitions contribute to the absorption already at frequencies well below 0.5eV . This finding makes questionable the Drude-like behavior normally assumed in the experimental analysis of the linear response. We find that the
Single identities for lattice theory and for weakly associative lattices
McCune, W.; Padmanabhan, R.
1995-03-13
We present a single identity for the variety of all lattices that is much simpler than those previously known to us. We also show that the variety of weakly associative lattices is one-based, and we present a generalized one-based theorem for subvarieties of weakly associative lattices that can be defined with absorption laws. The automated theorem-proving program OTTER was used in substantial way to obtain the results.
Matsuoka, H.
1985-01-01
The thermodynamic consequences of QCD are explored in the framework of lattice gauge theory. Attention is focused upon the nature of the chiral symmetry restoration transition at finite temperature and at finite baryon density, and possible strategies for identifying relevant thermodynamic phases are discussed. Some numerical results are presented on the chiral symmetry restoration in the SU(2) gauge theory at high baryon density. The results suggest that with T approx. = 110 MeV there is a second order restoration transition at the critical baryon density n/sub B//sup c/ approx. = 0.62 fm/sup -3/.
Computation of the lattice Green function for a dislocation
NASA Astrophysics Data System (ADS)
Tan, Anne Marie Z.; Trinkle, Dallas R.
2016-08-01
Modeling isolated dislocations is challenging due to their long-ranged strain fields. Flexible boundary condition methods capture the correct long-range strain field of a defect by coupling the defect core to an infinite harmonic bulk through the lattice Green function (LGF). To improve the accuracy and efficiency of flexible boundary condition methods, we develop a numerical method to compute the LGF specifically for a dislocation geometry; in contrast to previous methods, where the LGF was computed for the perfect bulk as an approximation for the dislocation. Our approach directly accounts for the topology of a dislocation, and the errors in the LGF computation converge rapidly for edge dislocations in a simple cubic model system as well as in BCC Fe with an empirical potential. When used within the flexible boundary condition approach, the dislocation LGF relaxes dislocation core geometries in fewer iterations than when the perfect bulk LGF is used as an approximation for the dislocation, making a flexible boundary condition approach more efficient.
Molecular Dynamics Study of Void Growth and Dislocations in Dynamic Fracture of FCC and BCC Metals
Seppala, E T; Belak, J; Rudd, R E
2003-06-17
Void growth with concomitant dislocation formation has been studied in single crystal face-centered-cubic and body-centered-cubic metals using molecular dynamics method with Embedded-Atom and Finnis-Sinclair potentials for copper and tantalum, respectively. We have concentrated on the quantitative analysis of the void shape evolution, on the structure of dislocations, which emerge from the void, and on the continuum measures such as plastic strain. The effects of strain-rate, differences between lattice structures, and loading conditions as uniaxial, biaxial, and triaxial expansion on the shape of the void and on the dislocations have been investigated.
Rasmussen, S. |; Smith, J.R. |
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.
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
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.
Point defect properties in hcp and bcc Zr with trace solute Nb revealed by ab initio calculations
NASA Astrophysics Data System (ADS)
Xin, X. K.; Lai, W. S.; Liu, B. X.
2009-08-01
The properties of simple point defect (i.e. vacancy, self and foreign interstitial atoms) in the hcp (alpha) and bcc (beta) Zr with trace solute Nb have been studied by ab initio calculations with VASP codes. The calculations indicate that the formation energies of vacancy and substitutional Nb atom are 1.94 eV and 0.68 eV in alpha Zr and 0.36 eV and 0.07 eV in beta Zr, respectively, while the binding energies of the nearest neighbor vacancy-substitutional Nb pair and the nearest neighbor substitutional Nb-Nb pair are 0.09 eV and 0.03 eV in alpha Zr and 2.78 eV and 0.72 eV in beta Zr, respectively. These results suggest that the Nb atoms are more likely to agglomerate and form precipitates in the beta Zr than in the alpha Zr. Thus, the α-Zr-β-Zr-β-Nb transition mechanism through in situ α to β transformation of Zr and the vacancy-assisted Nb diffusion for Nb conglomeration in beta Zr under irradiation is proposed to explain the existence of beta Nb and Zr precipitate mixtures observed in the experiments for the Zr-Nb alloy. In addition, the defect formation energies in bcc Nb are also presented.
Detection of nonribosomal peptide synthetase genes in Xylaria sp. BCC1067 and cloning of XyNRPSA.
Paungmoung, Porntip; Punya, Jantira; Pongpattanakitshote, Somchai; Jeamton, Wattana; Vichisoonthonkul, Taweerat; Bhumiratana, Sakarindr; Tanticharoen, Morakot; Linne, Uwe; Marahiel, Mohamed A; Cheevadhanarak, Supapon
2007-09-01
Nonribosomal peptides, synthesized by nonribosomal peptide synthetases (NRPS), are an important group of diverse bioactive fungal metabolites. Xylaria sp. BCC1067, which is known to produce a variety of biologically active metabolites, was studied for gene encoding NRPS by two different PCR-based methods and seven different NRPS fragments were obtained. In addition, screening a genomic library with an amplified NRPS fragment as a probe identified a putative NRPS gene named XyNRPSA. The functionality of XyNRPSA for the production of a corresponding metabolite was probed by gene insertion inactivation. Comparing the disrupting metabolite profile with that of the wild type led to the identification of a speculated metabolite. The crude extract of Xylaria sp. BCC1067 also exhibits antifungal activity against the human pathogens Candida albicans and Trichophyton mentagrophytes. However, the evaluation of biological activity of the XyNRPSA product suggests that it is neither a compound with antifungal activity nor a siderophore. In the vicinity of XyNRPSA, a second gene (named XyPtB) was identified. Its localization and homology to orfB of the ergot alkaloid biosynthetic gene cluster suggests that XyPtB may be involved in XyNRPSA product biosynthesis. PMID:17623029
Nuclear Physics and Lattice QCD
Beane, Silas
2003-11-01
Impressive progress is currently being made in computing properties and interac- tions of the low-lying hadrons using lattice QCD. However, cost limitations will, for the foreseeable future, necessitate the use of quark masses, Mq, that are signif- icantly larger than those of nature, lattice spacings, a, that are not significantly smaller than the physical scale of interest, and lattice sizes, L, that are not sig- nificantly larger than the physical scale of interest. Extrapolations in the quark masses, lattice spacing and lattice volume are therefore required. The hierarchy of mass scales is: L 1 j Mq j â ºC j a 1 . The appropriate EFT for incorporating the light quark masses, the finite lattice spacing and the lattice size into hadronic observables is C-PT, which provides systematic expansions in the small parame- ters e m L, 1/ Lâ ºC, p/â ºC, Mq/â ºC and aâ ºC . The lattice introduces other unphysical scales as well. Lattice QCD quarks will increasingly be artificially separated
Quantum Gases in Optical Lattices
NASA Astrophysics Data System (ADS)
Barmettler, Peter; Kollath, Corinna
2015-09-01
The experimental realization of correlated quantum phases with ultracold gases in optical lattices and their theoretical understanding has witnessed remarkable progress during the last decade. In this review we introduce basic concepts and tools to describe the many-body physics of quantum gases in optical lattices. This includes the derivation of effective lattice Hamiltonians from first principles and an overview of the emerging quantum phases. Additionally, state-of-the-art numerical tools to quantitatively treat bosons or fermions on different lattices are introduced.
Minakawa, Shigeyuki Ohtake, Mitsuru; Futamoto, Masaaki; Kirino, Fumiyoshi; Inaba, Nobuyuki
2015-05-07
Co{sub 100−x}Fe{sub x} and Ni{sub 100−y}Fe{sub y} (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 Co{sub 100−x}Fe{sub x} 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 Ni{sub 100−y}Fe{sub y} films with y = 20, 40, and 60 are 1, 3, and 5 nm, respectively. The Co{sub 100−x}Fe{sub x} 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 Co{sub 100−x}Fe{sub x} film with higher Fe content shows a higher saturation magnetization and a lower coercivity.
Thermal vacancies and phase separation in bcc mixtures of helium-3 and helium-4
Fraass, Benedick Andrew
1980-01-01
Thermal vacancy concentrations in crystals of /sup 3/He-/sup 4/He 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 /sup 3/He-/sup 4/He mixtures has been studied in detail with the x-ray measurements. Vacancy concentrations in crystals with 99%, 51%, 28%, 12%, and 0% /sup 3/He have been determined. Phase separation has been studied in mixed crystals with concentrations of 51%, 28%, and 12% /sup 3/He 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.
Elimination of spurious lattice fermion solutions and noncompact lattice QCD
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.
Physical symmetry and lattice symmetry in the lattice Boltzmann method
Cao, N.; Chen, S.; Jin, S.; Martinez, D.
1997-01-01
The lattice Boltzmann method (LBM) is regarded as a specific finite difference discretization for the kinetic equation of the discrete velocity distribution function. We argue that for finite sets of discrete velocity models, such as LBM, the physical symmetry is necessary for obtaining the correct macroscopic Navier-Stokes equations. In contrast, the lattice symmetry and the Lagrangian nature of the scheme, which is often used in the lattice gas automaton method and the existing lattice Boltzmann methods and directly associated with the property of particle dynamics, is not necessary for recovering the correct macroscopic dynamics. By relaxing the lattice symmetry constraint and introducing other numerical discretization, one can also obtain correct hydrodynamics. In addition, numerical simulations for applications, such as nonuniform meshes and thermohydrodynamics can be easily carried out and numerical stability can be ensured by the Courant-Friedricks-Lewey condition and using the semi-implicit collision scheme. {copyright} {ital 1997} {ital The American Physical Society}
Optical Abelian lattice gauge theories
Tagliacozzo, L.; Celi, A.; Zamora, A.; Lewenstein, M.
2013-03-15
We discuss a general framework for the realization of a family of Abelian lattice gauge theories, i.e., link models or gauge magnets, in optical lattices. We analyze the properties of these models that make them suitable for quantum simulations. Within this class, we study in detail the phases of a U(1)-invariant lattice gauge theory in 2+1 dimensions, originally proposed by P. Orland. By using exact diagonalization, we extract the low-energy states for small lattices, up to 4 Multiplication-Sign 4. We confirm that the model has two phases, with the confined entangled one characterized by strings wrapping around the whole lattice. We explain how to study larger lattices by using either tensor network techniques or digital quantum simulations with Rydberg atoms loaded in optical lattices, where we discuss in detail a protocol for the preparation of the ground-state. We propose two key experimental tests that can be used as smoking gun of the proper implementation of a gauge theory in optical lattices. These tests consist in verifying the absence of spontaneous (gauge) symmetry breaking of the ground-state and the presence of charge confinement. We also comment on the relation between standard compact U(1) lattice gauge theory and the model considered in this paper. - Highlights: Black-Right-Pointing-Pointer We study the quantum simulation of dynamical gauge theories in optical lattices. Black-Right-Pointing-Pointer We focus on digital simulation of abelian lattice gauge theory. Black-Right-Pointing-Pointer We rediscover and discuss the puzzling phase diagram of gauge magnets. Black-Right-Pointing-Pointer We detail the protocol for time evolution and ground-state preparation in any phase. Black-Right-Pointing-Pointer We provide two experimental tests to validate gauge theory quantum simulators.
Excitonic surface lattice resonances
NASA Astrophysics Data System (ADS)
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.
Characterization of projection lattices of Hilbert spaces
Szambien, H.H.
1986-09-01
The classical lattices of projections of Hilbert spaces over the real, the complex or the quaternion number field are characterized among the totality of irreducible, complete, orthomodular, atomic lattices satisfying the covering property. To this end, so-called paratopological lattices are introduced, i.e, lattices carrying a topology that renders the lattice operations restrictedly continuous.
Advances in lattice gauge theory
Duke, D.W.; Owens, J.F.
1985-01-01
This book presents papers on advances in lattice gauge theory. Topics covered include fermion Monte Carlo algorithms, portrait of a proton, critical behavior in QCD, the standard Higgs-model on the lattice, analytic calculation of mass gaps, and simulation of discrete Euclidean quantum gravity.
Buckling modes in pantographic lattices
NASA Astrophysics Data System (ADS)
Giorgio, Ivan; Della Corte, Alessandro; dell'Isola, Francesco; Steigmann, David J.
2016-07-01
We study buckling patterns in pantographic sheets, regarded as two-dimensional continua consisting of lattices of continuously distributed fibers. The fibers are modeled as beams endowed with elastic resistance to stretching, shearing, bending and twist. Included in the theory is a non-standard elasticity due to geodesic bending of the fibers relative to the lattice surface. xml:lang="fr"
Introduction to lattice gauge theory
NASA Astrophysics Data System (ADS)
Gupta, R.
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 approx. = 1/alpha, where alpha is the lattice spacing. The continuum (physical) behavior is recovered in the limit alpha yields 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.
Berg,J.S.
2008-02-21
I give a brief introduction to the purpose and goals of the EMMA experiment and describe how they will impact the design of the main EMMA ring. I then describe the mathematical model that is used to describe the EMMA lattice. Finally, I show how the different lattice configurations were obtained and list their parameters.
The structure of hcp-bcc interfaces in a Zr-Nb alloy
Zhang, W.Z.; Perovic, V.; Perovic, A.; Weatherly, G.C.; Purdy, G.R.
1998-06-12
Conventional and lattice resolution transmission electron microscopy have been used to study the interface structure of {beta}(b.c.c.) particles in the {alpha}(h.c.p.) matrix of a Zr-Nb alloy. The misfit at the habit plane is accommodated by a single set of [010]{sub {beta}} dislocations lying along the invariant line. At the side facet planes, a combination of two or three different sets of dislocations, [1{bar 1}1]{sub {beta}}, [111]{sub {beta}} and [001]{sub {beta}}, again lying along the invariant line, are required to relieve the misfit. The geometry of prominent facets, as well as the densities of the different dislocations (steps) required for strain relief at each facet, are found to be in excellent agreement with the predictions of a model based on an invariant line strain transformation.
NASA Astrophysics Data System (ADS)
Sinkler, Wharton
The present study concerns glass formation and the beta (bcc) phase in Ti-3d metal systems. beta phase stability is related to amorphization, because the formability and stability of metallic glasses depends on the relative thermodynamic instability of chemically disordered crystalline solid solution phases (Johnson 1986). Correlations are found in this series of alloys which support a connection between electronic characteristics of the bcc phase and the tendency for glass formation. Electron irradiation-induced amorphization in Ti-3d metal systems is investigated as a function of temperature and DeltaN, the group number difference between Ti and the solute. DeltaN is made continuous by using a series of pseudobinary Laves compounds Ti(M1_{x}M2 _{(1-x)}_2. For DeltaN <= 2.2 (between TiCr_2 and TiMn _2) low temperature irradiation damage induces oriented precipitation of the beta (bcc) solid solution phase from the damaged compound. For DeltaN > 2.2 amorphization occurs. beta-phase precipitation under irradiation suggests that beta phase stability is continuously enhanced as Delta N decreases. Diffuse omega scattering in the quenched Ti-Cr beta phase is investigated using electron diffraction and low temperature electron irradiation. A new model of the short range ordered atomic displacements causing the diffuse scattering is developed. Based on this model, it is proposed that the structure reflects chemical short range order. This is supported by irradiation results on the beta phase. A correlation is found between the diffuse scattering and the valence electron concentration. The explanation proposed for this correlation is that the chemical ordering in the beta phase is driven by Fermi surface nesting. Results of annealing of quenched beta Ti-Cr are presented, and are compared with reports of annealing-induced amorphization of this phase (Blatter et al. 1988; Yan et al. 1993). Amorphization is not reproduced. A metastable compound phase beta ^{''} precipitates
Nonlinear dust-lattice waves: a modified Toda lattice
Cramer, N. F.
2008-09-07
Charged dust grains in a plasma interact with a Coulomb potential, but also with an exponential component to the potential, due to Debye shielding in the background plasma. Here we investigate large-amplitude oscillations and waves in dust-lattices, employing techniques used in Toda lattice analysis. The lattice consists of a linear chain of particles, or a periodic ring as occurs in experimentally observed dust particle clusters. The particle motion has a triangular waveform, and chaotic motion for large amplitude motion of a grain.
Li, Guangqin; Kobayashi, Hirokazu; Kusada, Kohei; Taylor, Jared M; Kubota, Yoshiki; Kato, Kenichi; Takata, Masaki; Yamamoto, Tomokazu; Matsumura, Syo; Kitagawa, Hiroshi
2014-11-18
Presented here is the synthesis of an ordered bcc copper-palladium nanoalloy, via the decomposition of a Pd nanoparticle@metal-organic framework composite material. In situ XRD measurements were performed in order to understand the mechanism of the decomposition process. This result gives a further perspective into the synthesis of new nanomaterials via metal-organic framework decomposition. PMID:25251225
Liu, Zhong-Li; Cai, Ling-Cang; Chen, Xiang-Rong; Wu, Qiang; Jing, Fu-Qian
2009-03-01
We report a detailed ab initio study for body-centered-cubic (bcc) Ta within the framework of the quasiharmonic approximation (QHA) to refine its thermal equation of state and thermodynamic properties. Based on the excellent agreement of our calculated phonon dispersion curve with experiment, the accurate thermal equations of state and thermodynamic properties are well reproduced. The thermal equation of state (EOS) and EOS parameters are considerably improved in our work compared with previous results by others. Furthermore, at high temperatures, the excellent agreement of our obtained thermal expansion and Hugoniot curves with experiments greatly verifies the validity of the quasiharmonic approximation at higher temperatures. It is known that pressure suppresses the vibrations of atoms from their equilibrium positions, i.e. the bondings among atoms are strengthened by pressure; for the same temperature, anharmonicity becomes less important at high pressure. Thus the highest valid temperature of the QHA can be reasonably extended to the larger range. PMID:21817394
NASA Astrophysics Data System (ADS)
Khlebnikova, Yu. V.; Rodionov, D. P.; Sazonova, V. A.; Egorova, L. Yu.; Kaletina, Yu. V.
2013-09-01
The structure of a titanium iodide single crystal obtained by zone melting has been studied by metallography, X-ray diffraction, and electron microscopy. It has been shown that the initial bcc titanium single crystal becomes a pseudosingle crystal upon cooling below the temperature of the β → α polymorphic transition. The pseudosingle crystal consists of macroscopic packets, i.e., crystals of lath morphology with a size of 0.1-0.5 cm2 in different crystal sections. Each packet consists of α-phase laths of the same orientation, which are separated by dislocation boundaries. A total of six different types of packets in the pseudosingle crystal volume is realized in accordance with the Burgers orientation relationships. The structural heredity in the titanium pseudosingle crystal after the cycle of the α → β → α transformations is confirmed.
The Role of Shear in the Onset of Iron's bcc to hcp Stress--Induced Phase Transition
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
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 < 100 > and ½ < 111 > 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 < 111 > 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 < 100 > loops. As a result we deliver the function of the activation energy versus activation stress for < 100 > loops that can be applied in a discrete dislocation dynamics framework.
Kenneth Wilson and Lattice QCD
NASA Astrophysics Data System (ADS)
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.
Exact ab initio transport coefficients in bcc Fe-X (X=Cr, Cu, Mn, Ni, P, Si) dilute alloys
NASA Astrophysics Data System (ADS)
Messina, Luca; Nastar, Maylise; Garnier, Thomas; Domain, Christophe; Olsson, Pär
2014-09-01
Defect-driven diffusion of impurities is the major phenomenon leading to formation of embrittling nanoscopic precipitates in irradiated reactor pressure vessel (RPV) steels. Diffusion depends strongly on the kinetic correlations that may lead to flux coupling between solute atoms and point defects. In this work, flux coupling phenomena such as solute drag by vacancies and radiation-induced segregation at defect sinks are systematically investigated for six bcc iron-based dilute binary alloys, containing Cr, Cu, Mn, Ni, P, and Si impurities, respectively. First, solute-vacancy interactions and migration energies are obtained by means of ab initio calculations; subsequently, self-consistent mean field theory is employed in order to determine the exact Onsager matrix of the alloys. This innovative multiscale approach provides a more complete treatment of the solute-defect interaction than previous multifrequency models. Solute drag is found to be a widespread phenomenon that occurs systematically in ferritic alloys and is enhanced at low temperatures (as for instance RPV operational temperature), as long as an attractive solute-vacancy interaction is present, and that the kinetic modeling of bcc alloys requires the extension of the interaction shell to the second-nearest neighbors. Drag occurs in all alloys except Fe(Cr); the transition from dragging to nondragging regime takes place for the other alloys around (Cu, Mn, Ni) or above (P, Si) the Curie temperature. As far as only the vacancy-mediated solute migration is concerned, Cr depletion at sinks is foreseen by the model, as opposed to the other impurities which are expected to enrich up to no less than 1000 K. The results of this study confirm the current interpretation of the hardening processes in ferritic-martensitic steels under irradiation.
Legless locomotion in lattices
NASA Astrophysics Data System (ADS)
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.
Localized structures in Kagome lattices
Saxena, Avadh B; Bishop, Alan R; Law, K J H; Kevrekidis, P G
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.
Lattice QCD clusters at Fermilab
Holmgren, D.; Mackenzie, Paul B.; Singh, Anitoj; Simone, Jim; /Fermilab
2004-12-01
As part of the DOE SciDAC ''National Infrastructure for Lattice Gauge Computing'' project, Fermilab builds and operates production clusters for lattice QCD simulations. This paper will describe these clusters. The design of lattice QCD clusters requires careful attention to balancing memory bandwidth, floating point throughput, and network performance. We will discuss our investigations of various commodity processors, including Pentium 4E, Xeon, Opteron, and PPC970. We will also discuss our early experiences with the emerging Infiniband and PCI Express architectures. Finally, we will present our predictions and plans for future clusters.
Quantum vortices in optical lattices
Vignolo, P.; Fazio, R.; Tosi, M. P.
2007-08-15
A vortex in a superfluid gas inside an optical lattice can behave as a massive particle moving in a periodic potential and exhibiting quantum properties. In this paper we discuss these properties and show that the excitation of vortex dynamics in a two-dimensional lattice can lead to striking measurable changes in its dynamic response. It would be possible by means of Bragg spectroscopy to carry out the first direct measurement of the effective vortex mass. In addition, the experiments proposed here provide an alternative way to study the pinning to the underlying lattice and the dissipative damping.
Reliability analysis of interdependent lattices
NASA Astrophysics Data System (ADS)
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.
Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study
Zhang, Yongfeng; Millett, Paul C.; Tonks, Michael R.; Bai, Xian-Ming; Biner, S. Bulent
2015-04-01
As a starting point to understand Cu precipitation in RPV alloys, molecular dynamics and Metropolis Monte-Carlo simulations are carried out to study the effect of lattice defects on Cu precipitation by taking Fe-Cu system as a model alloy. Molecular dynamics simulations show that owing to the high heat of mixing and positive size mismatch, Cu is attracted by vacancy type defects such as vacancies and voids, and tensile stress fields. In accordance, preferential precipitation of Cu is observed in Metropolis Monte-Carlo simulations at dislocations, prismatic loops and voids. The interaction of Cu with a stress field, e.g., that associated with a dislocation or a prismatic loop, is dominated by elastic effect and can be well described by the linear-elasticity theory. For prismatic loops, the attraction to Cu is found to be size-dependent with opposite trends displayed by vacancy and interstitial loops. The size-dependences can be explained by considering the stress fields produced by these loops. The current results will be useful for understanding the effect of neutron irradiation on Cu precipitation in reactor-pressure-vessel steels.
NASA Astrophysics Data System (ADS)
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.
Andreas S. Kronfeld
2003-11-05
This paper is a review of heavy quarks in lattice gauge theory, focusing on methodology. It includes a status report on some of the calculations that are relevant to heavy-quark spectroscopy and to flavor physics.
GMUGLE: A goal lattice constructor
NASA Astrophysics Data System (ADS)
Hintz, Kenneth J.
2001-08-01
Goal lattices are a method for ordering the goals of a system and associating with each goal the value of performing that goal in terms of how much it contributes to the accomplishment of the topmost goal of a system. This paper presents a progress report on the development of a web-based implementation of the George Mason University Goal Lattice Engine (GMUGLE). GMUGLE allows a user to interactively create goal lattices, add/delete goals, and specify their ordering relations through a web-based interface. The database portion automatically computes the GLB and LUB of pairs of goals which have been entered to form them into a lattice. Yet to be implemented is the code to input goal values, automatically apportion the values among included goals, and accrue value among the included goals.
Lattice Tube Model of Proteins
NASA Astrophysics Data System (ADS)
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.
Lattice QCD in rotating frames.
Yamamoto, Arata; Hirono, Yuji
2013-08-23
We formulate lattice QCD in rotating frames to study the physics of QCD matter under rotation. We construct the lattice QCD action with the rotational metric and apply it to the Monte Carlo simulation. As the first application, we calculate the angular momenta of gluons and quarks in the rotating QCD vacuum. This new framework is useful to analyze various rotation-related phenomena in QCD. PMID:24010426
Energy of infinite vortex lattices
Campbell, L.J.; Doria, M.M.; Kadtke, J.B.
1989-05-15
An expression is derived for the energy density of a lattice of point vortices (or other logarithmic objects) having an arbitrary number of vortices of arbitrary strengths in an arbitrary unit cell. The result is expressed in the form of a rapidly convergent series well suited for numerical evaluation. The effects of separately changing the shape and dimensions of the unit cell are shown for simple cases, and the energy of the triangular lattice is calculated as a function of slip displacement.
Mello Koch, Robert de; Mashile, Grant; Park, Nicholas
2010-05-15
In this article the anomalous dimension of a class of operators with a bare dimension of O(N) is studied. The operators considered are dual to excited states of a two giant graviton system. In the Yang-Mills theory they are described by restricted Schur polynomials, labeled with Young diagrams that have at most two columns. In a certain limit the dilatation operator looks like a lattice version of a second derivative, with the lattice emerging from the Young diagram itself.
Fully relativistic lattice Boltzmann algorithm
Romatschke, P.; Mendoza, M.; Succi, S.
2011-09-15
Starting from the Maxwell-Juettner equilibrium distribution, we develop a relativistic lattice Boltzmann (LB) algorithm capable of handling ultrarelativistic systems with flat, but expanding, spacetimes. The algorithm is validated through simulations of a quark-gluon plasma, yielding excellent agreement with hydrodynamic simulations. The present scheme opens the possibility of transferring the recognized computational advantages of lattice kinetic theory to the context of both weakly and ultrarelativistic systems.
Hadronic Resonances from Lattice QCD
Lichtl, Adam C.; Bulava, John; Morningstar, Colin; Edwards, Robert; Mathur, Nilmani; Richards, David; Fleming, George; Juge, K. Jimmy; Wallace, Stephen J.
2007-10-26
The determination of the pattern of hadronic resonances as predicted by Quantum Chromodynamics requires the use of non-perturbative techniques. Lattice QCD has emerged as the dominant tool for such calculations, and has produced many QCD predictions which can be directly compared to experiment. The concepts underlying lattice QCD are outlined, methods for calculating excited states are discussed, and results from an exploratory Nucleon and Delta baryon spectrum study are presented.
Transport in Sawtooth photonic lattices
NASA Astrophysics Data System (ADS)
Weimann, Steffen; Morales-Inostroza, Luis; Real, Bastián; Cantillano, Camilo; Szameit, Alexander; Vicencio, Rodrigo A.
2016-06-01
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.
Yamamoto, Arata
2016-07-29
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. PMID:27517766
NASA Astrophysics Data System (ADS)
Holmgren, D. J.
2005-03-01
In the last several years, tightly coupled PC clusters have become widely applied, cost effective resources for lattice gauge computations. This paper discusses the practice of building such clusters, in particular balanced design requirements. I review and quantify the improvements over time of key performance parameters and overall price to performance ratio. Applying these trends and technology forecasts given by computer equipment manufacturers, I predict the range of price to performance for lattice codes expected in the next several years.
DeGrand, T.
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.
Hadronic Resonances from Lattice QCD
John Bulava; Robert Edwards; George Fleming; K. Jimmy Juge; Adam C. Lichtl; Nilmani Mathur; Colin Morningstar; David Richards; Stephen J. Wallace
2007-06-16
The determination of the pattern of hadronic resonances as predicted by Quantum Chromodynamics requires the use of non-perturbative techniques. Lattice QCD has emerged as the dominant tool for such calculations, and has produced many QCD predictions which can be directly compared to experiment. The concepts underlying lattice QCD are outlined, methods for calculating excited states are discussed, and results from an exploratory Nucleon and Delta baryon spectrum study are presented.
Optimal lattice-structured materials
Messner, Mark C.
2016-07-09
This paper describes a method for optimizing the mesostructure of lattice-structured materials. These materials are periodic arrays of slender members resembling efficient, lightweight macroscale structures like bridges and frame buildings. Current additive manufacturing technologies can assemble lattice structures with length scales ranging from nanometers to millimeters. Previous work demonstrates that lattice materials have excellent stiffness- and strength-to-weight scaling, outperforming natural materials. However, there are currently no methods for producing optimal mesostructures that consider the full space of possible 3D lattice topologies. The inverse homogenization approach for optimizing the periodic structure of lattice materials requires a parameterized, homogenized material model describingmore » the response of an arbitrary structure. This work develops such a model, starting with a method for describing the long-wavelength, macroscale deformation of an arbitrary lattice. The work combines the homogenized model with a parameterized description of the total design space to generate a parameterized model. Finally, the work describes an optimization method capable of producing optimal mesostructures. Several examples demonstrate the optimization method. One of these examples produces an elastically isotropic, maximally stiff structure, here called the isotruss, that arguably outperforms the anisotropic octet truss topology.« less
A search for good lattice rules based on the reciprocal lattice generator matrix
Lyness, J.N.; Newman, W.
1989-01-01
The search for cost-effective lattice rules is a time-consuming and difficult process. After a brief overview of some of the lattice theory relevant to these rules, a new approach to this search is suggested. This approach is based on a classification of lattice rules using the upper triangular lattice form'' of the reciprocal lattice generator matrix. 18 refs., 1 tab.
Heat conduction of symmetric lattices
NASA Astrophysics Data System (ADS)
Nie, Linru; Yu, Lilong; Zheng, Zhigang; Shu, Changzheng
2013-06-01
Heat conduction of symmetric Frenkel-Kontorova (FK) lattices with a coupling displacement was investigated. Through simplifying the model, we derived analytical expression of thermal current of the system in the overdamped case. By means of numerical calculations, the results indicate that: (i) As the coupling displacement d equals to zero, temperature oscillations of the heat baths linked with the lattices can control magnitude and direction of the thermal current; (ii) Whether there is a temperature bias or not, the thermal current oscillates periodically with d, whose amplitudes become greater and greater; (iii) As d is not equal to zero, the thermal current monotonically both increases and decreases with temperature oscillation amplitude of the heat baths, dependent on values of d; (iv) The coupling displacement also induces nonmonotonic behaviors of the thermal current vs spring constant of the lattice and coupling strength of the lattices; (v) These dynamical behaviors come from interaction of the coupling displacement with periodic potential of the FK lattices. Our results have the implication that the coupling displacement plays a crucial role in the control of heat current.
Algebraic Lattices in QFT Renormalization
NASA Astrophysics Data System (ADS)
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.
Madelung energy of Yukawa lattices.
Pereira, P C N; Apolinario, S W S
2012-10-01
We propose a method to obtain an approximate closed form expression for the Madelung energy (ME) of Yukawa lattices. Such a method is applied for lattices of different topologies and dimensions. The obtained Madelung energies have a satisfactory accuracy for all ranges of the screening parameter κ of the Yukawa potential, and it becomes exact in the asymptotic limits κ→0 and κ→+∞. For instance, for the triangular lattice, the maximum relative error of the ME given by the method is about 0.0047. Also, satisfactory results are obtained for the one-component plasma limit. The Madelung constants of the two-dimensional hexagonal BN and square NaCl and the three-dimensional cubic NaCl crystals are estimated with a relative error of 0.004, 0.006, and 0.03, respectively. Finally, different ways to improve the method are presented and discussed. PMID:23214705
Lattice QCD Beyond Ground States
Huey-Wen Lin; Saul D. Cohen
2007-09-11
In this work, we apply black box methods (methods not requiring input) to find excited-state energies. A variety of such methods for lattice QCD were introduced at the 3rd iteration of the numerical workshop series. We first review a selection of approaches that have been used in lattice calculations to determine multiple energy states: multiple correlator fits, the variational method and Bayesian fitting. In the second half, we will focus on a black box method, the multi-effective mass. We demonstrate the approach on a toy model, as well as on real lattice data, extracting multiple states from single correlators. Without complicated operator construction or specialized fitting programs, the black box method shows good consistency with the traditional approaches.
Lattice Structures For Aerospace Applications
NASA Astrophysics Data System (ADS)
Del Olmo, E.; Grande, E.; Samartin, C. R.; Bezdenejnykh, M.; Torres, J.; Blanco, N.; Frovel, M.; Canas, J.
2012-07-01
The way of mass reduction improving performances in the aerospace structures is a constant and relevant challenge in the space business. The designs, materials and manufacturing processes are permanently in evolution to explore and get mass optimization solutions at low cost. In the framework of ICARO project, EADS CASA ESPACIO (ECE) has designed, manufactured and tested a technology demonstrator which shows that lattice type of grid structures is a promising weight saving solution for replacing some traditional metallic and composite structures for space applications. A virtual testing methodology was used in order to support the design of a high modulus CFRP cylindrical lattice technology demonstrator. The manufacturing process, based on composite Automatic Fiber Placement (AFP) technology developed by ECE, allows obtaining high quality low weight lattice structures potentially applicable to a wide range of aerospace structures. Launcher payload adaptors, satellite platforms, antenna towers or instrument supports are some promising candidates.
Algebraic Lattices in QFT Renormalization
NASA Astrophysics Data System (ADS)
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.
NASA Astrophysics Data System (ADS)
Dezerald, L.; Proville, L.; Ventelon, Lisa; Willaime, F.; Rodney, D.
2015-03-01
The atomistic study of kink pairs on screw dislocations in body-centered cubic (bcc) metals is challenging because interatomic potentials in bcc metals still lack accuracy and kink pairs require too many atoms to be modeled by first principles. Here, we circumvent this difficulty using a one-dimensional line tension model whose parameters, namely the line tension and Peierls barrier, are reachable to density functional theory calculations. The model parameterized in V, Nb, Ta, Mo, W, and Fe, is used to study the kink-pair activation enthalpy and spatial extension. Interestingly, we find that the atomistic line tension is more than twice the usual elastic estimates. The calculations also show interesting group tendencies with the line tension and kink-pair width larger in group V than in group VI elements. Finally, the present kink-pair activation energies are shown to compare qualitatively with experimental data and potential origins of quantitative discrepancies are discussed.
NASA Astrophysics Data System (ADS)
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.
Nucleon Structure from Lattice QCD
Haegler, Philipp
2011-10-24
Hadron structure calculations in lattice QCD have seen substantial progress during recent years. We illustrate the achievements that have been made by discussing latest lattice results for a limited number of important observables related to nucleon form factors and generalized parton distributions. A particular focus is placed on the decomposition of the nucleon spin 1/2 in terms of quark spin and orbital angular momentum contributions. Results and limitations of the necessary chiral extrapolations based on ChPT will be briefly discussed.
Lattice QCD and Nuclear Physics
Konstantinos Orginos
2007-03-01
A steady stream of developments in Lattice QCD have made it possible today to begin to address the question of how nuclear physics emerges from the underlying theory of strong interactions. Central role in this understanding play both the effective field theory description of nuclear forces and the ability to perform accurate non-perturbative calculations in lo w energy QCD. Here I present some recent results that attempt to extract important low energy constants of the effective field theory of nuclear forces from lattice QCD.
Machines for lattice gauge theory
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.
VARIABLE MOMENTUM COMPACTION LATTICE STUDIES.
KRAMER,S.; MURPHY,J.B.
1999-03-29
The VUV storage ring at the National Synchrotron Light Source was used to study the impact of changes in the momentum compaction factors over a large range from positive to negative values. Changes in bunch length and synchrotron tune were measured versus current and RF parameters for these different lattices. By controlling both the first and second-order momentum compaction factors, a lattice was developed in which a pair of alpha buckets was created within the energy aperture of the vacuum chamber and beam was stored simultaneously in both buckets.
Nuclear Physics from Lattice QCD
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.
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
Fractal-like behaviour of the BCC/FCC phase separation in the iron-gold alloys.
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
NASA Astrophysics Data System (ADS)
Grabowski, B.; Söderlind, P.; Hickel, T.; Neugebauer, J.
2011-12-01
The temperature-driven fcc-to-bcc phase transition in calcium is examined by a fully ab initio-based integrated technique including all relevant finite-temperature excitation mechanisms. The approach is based on density-functional-theory calculations with a controlled numerical stability of below 0.5 meV/atom for the electronic, quasiharmonic, and structural excitations and better than 1 meV/atom for the explicitly anharmonic contribution. The latter is achieved by successfully utilizing the recently developed hierarchical upsampled thermodynamic integration using Langevin dynamics method. This approach gives direct access to a numerically highly precise volume- and temperature-dependent free-energy surface and derived properties. It enables us to assign the remaining deviations from experiment to inherent errors of the presently available exchange-correlation functionals. Performing the full analysis with both of the conventional functionals, local density approximation and generalized gradient approximation, we demonstrate that—when considered on an absolute scale—thermodynamic properties are dictated by a strikingly similar free energy vs volume curve. Further, we show that, despite an error in the T=0 K energy difference between the two phases (≈6 meV in the present case), an excellent agreement of the temperature dependence of the Gibbs energy difference with experimentally derived data is feasible. This makes it possible, for instance, to unveil unreliable and possibly erroneous experimental input used in popular thermodynamic databases as we explicitly demonstrate for the isobaric heat capacity of calcium.
Progress in lattice gauge theory
Creutz, M.
1983-01-01
These lectures first provide an overview of the current status of lattice gauge theory calculations. They then review some technical points on group integration, gauge fixing, and order parameters. Various Monte Carlo algorithms are discussed. Finally, alternatives to the Wilson action are considered in the context of universality for the continuum limit. 41 references.
Triangles in a Lattice Parabola.
ERIC Educational Resources Information Center
Sastry, K. R. S.
1991-01-01
Discussed are properties possessed by polygons inscribed in the lattice parabola y=x, including the area of a triangle, triangles of minimum area, conditions for right triangles, triangles whose area is the cube of an integer, and implications of Pick's Theorem. Further directions to pursue are suggested. (MDH)
Nonequilibrium model on Archimedean lattices
NASA Astrophysics Data System (ADS)
Lima, F.
2014-03-01
On (4, 6, 12) and (4, 82) Archimedean lattices, the critical properties of the majority-vote model are considered and studied using the Glauber transition rate proposed by Kwak et al. [Kwak et al., Phys. Rev. E, 75, 061110 (2007)] rather than the traditional majority-vote with noise [Oliveira, J. Stat. Phys. 66, 273 (1992)]. We obtain T c and the critical exponents for this Glauber rate from extensive Monte Carlo studies and finite size scaling. The calculated values of the critical temperatures and Binder cumulant are T c = 0.651(3) and U 4* = 0.612(5), and T c = 0.667(2) and U 4* = 0.613(5), for (4, 6, 12) and (4, 82) lattices respectively, while the exponent (ratios) β/ν, γ/ν and 1/ν are respectively: 0.105(8), 1.48(11) and 1.16(5) for (4, 6, 12); and 0.113(2), 1.60(4) and 0.84(6) for (4, 82) lattices. The usual Ising model and the majority-vote model on previously studied regular lattices or complex networks differ from our new results.
Nonequilibrium model on Archimedean lattices
NASA Astrophysics Data System (ADS)
Lima, F. Welington S.
2014-03-01
On (4, 6, 12) and (4, 82) Archimedean lattices, the critical properties of the majority-vote model are considered and studied using the Glauber transition rate proposed by Kwak et al. [Kwak et al., Phys. Rev. E, 75, 061110 (2007)] rather than the traditional majority-vote with noise [Oliveira, J. Stat. Phys. 66, 273 (1992)]. We obtain T c and the critical exponents for this Glauber rate from extensive Monte Carlo studies and finite size scaling. The calculated values of the critical temperatures and Binder cumulant are T c = 0.651(3) and U {4/*} = 0.612(5), and T c = 0.667(2) and U {4/*} = 0.613(5), for (4, 6, 12) and (4, 82) lattices respectively, while the exponent (ratios) β/ν, γ/ν and 1/ ν are respectively: 0.105(8), 1.48(11) and 1.16(5) for (4, 6, 12); and 0.113(2), 1.60(4) and 0.84(6) for (4, 82) lattices. The usual Ising model and the majority-vote model on previously studied regular lattices or complex networks differ from our new results.
Microparticle manipulation in optical lattices
NASA Astrophysics Data System (ADS)
Mu, Weiqiang
With the interference of several coherent beams, a periodical potential is produced for the particles trapped inside. The theoretical calculations show that the optical force applied on the particle in such optical lattice is in sinusoidal form. The force amplitudes vary greatly depending on the ratio of the particle size to the spacing of the optical lattice. A setup is constructed to demonstrate this dependence with two different methods: equipartition theorem and hydrodynamic-drag method. Based on this size dependence we develop an approach that allows tunable, size-dependent force selection of a subset of particles from an ensemble containing mixed particles. Combining a universal constant force with the sinusoidal optical force, a tilted washboard potential can be formed for the trapped particle. The diffusion of a particle over the barrier in this tilted washboard potential is briefly discussed. When the washboard potential oscillates, some interesting phenomena will happen: at high oscillation frequency, the particle's movement depends only on the oscillating amplitude; at low frequency, there are some combinations of the oscillation frequency and amplitude that induce the enhanced movement of the particle. This enhancement is first experimentally demonstrated with our setup. By implanting a single laser tweezers into the interferometric optical tweezers, we succeed in dynamically assembling designer colloidal lattices on the background of the interferometric optical tweezers. This new technique provides a flexible tool to design 2-d colloidal lattices.
Lattice QCD in Background Fields
William Detmold, Brian Tiburzi, Andre Walker-Loud
2009-06-01
Electromagnetic properties of hadrons can be computed by lattice simulations of QCD in background fields. We demonstrate new techniques for the investigation of charged hadron properties in electric fields. Our current calculations employ large electric fields, motivating us to analyze chiral dynamics in strong QED backgrounds, and subsequently uncover surprising non-perturbative effects present at finite volume.
Experimenting with Langevin lattice QCD
Gavai, R.V.; Potvin, J.; Sanielevici, S.
1987-05-01
We report on the status of our investigations of the effects of systematic errors upon the practical merits of Langevin updating in full lattice QCD. We formulate some rules for the safe use of this updating procedure and some observations on problems which may be common to all approximate fermion algorithms.
Simple theories of complex lattices
NASA Astrophysics Data System (ADS)
Peyrard, Michel
1998-11-01
While the theory of solitons has been very successful for continuous systems, very few nonlinear discrete lattices are amenable to an exact analytical treatment. In these “complex lattices” discreteness can be hostile to the solitons, preventing them to move due to the lack of translational invariance or even to exist as localized excitations. On the other hand, lattice discreteness can sometimes be very helpful. It can stabilize solutions that otherwise would split apart as in the discrete sine-Gordon lattice, or even allow the existence of localized oscillatory modes as exact solutions in systems where they would decay in the continuum limit. It is interesting that many of these phenomena can be understood qualitatively, and sometimes quantitatively, with very simple theories that rely on the usual concepts of linear wave propagation, resonances, linear stability of waves, for instance. There are, however, phenomena specific to discrete nonlinear lattices which allow the build up of large amplitude localized excitations, sometimes out of thermal fluctuations, which are more resistant to simple approaches and could deserve further interest because they may be relevant for various physical systems.
Hadronic Interactions from Lattice QCD
Konstantinos Orginos
2006-03-19
In this talk I discuss a few recent results on lattice calculations of scattering lengths in hadronic processes. In particular, I present the scattering length of the pion-pion scattering in the I=2 channel and the nucleon-nucleon {sup 1}S{sub 0} channel and {sup 3}S{sub 1}-{sup 3}D{sub 1} coupled channels.
Orbital optical lattices with bosons
NASA Astrophysics Data System (ADS)
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.
The structure of a moving vortex lattice
Braun, D.W.; Crabtree, G.W.; Kaper, H.G.; Leaf, G.K.; Levine, D.M.; Vinokur, V.M.; Koshelev, A.E.
1995-11-01
Numerical solutions of the time-dependent Ginzburg-Landau equations show a new mechanism for plastic motion of a driven vortex lattice in a clean superconductor. The mechanism, which involves the creation of a defect superstructure, is intrinsic to the moving vortex lattice and is independent of bulk pinning. Other structural features found in the solutions include a reorientation of the vortex lattice and a gradual healing of lattice defects under the influence of a transport current.
Lattice dynamics and lattice thermal conductivity of thorium dicarbide
NASA Astrophysics Data System (ADS)
Liao, Zongmeng; Huai, Ping; Qiu, Wujie; Ke, Xuezhi; Zhang, Wenqing; Zhu, Zhiyuan
2014-11-01
The elastic and thermodynamic properties of ThC2 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 C2 dimer in ThC2 is similar to that of a free standing C2 dimer. This indicates that the C2 dimer in ThC2 is not strongly bonded to Th atoms. The lattice thermal conductivity for ThC2 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 ThC2 contributions of the lattice thermal conductivity to the total conductivity are 29% and 17%, respectively.
The CKM Matrix from Lattice QCD
Mackenzie, Paul B.; /Fermilab
2009-07-01
Lattice QCD plays an essential role in testing and determining the parameters of the CKM theory of flavor mixing and CP violation. Very high precisions are required for lattice calculations analyzing CKM data; I discuss the prospects for achieving them. Lattice calculations will also play a role in investigating flavor mixing and CP violation beyond the Standard Model.
Lattice gaugefixing and other optics in lattice gauge theory
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.
NASA Astrophysics Data System (ADS)
Borghi, Giovanni; Fabrizio, Michele; Tosatti, Erio
2014-09-01
The Gutzwiller projector technique has long been known as a method to include correlations in electronic structure calculations. We describe a model implementation for a Gutzwiller +LDA calculation in a localized-orbital restricted basis framework, emphasizing the protocol step by step and illustrating our specific procedure for this and future applications. We demonstrate the method with a classic problem, the ferromagnetism of bulk bcc Fe, whose nature is attracting fresh interest. In the conventional Stoner-Wohlfarth model, and in spin-polarized LDA calculations, the ferromagnetic ordering of iron sets in so that the electrons can reduce their mutual Coulomb repulsion, at the cost of some increase of electron kinetic energy. This balance may, however, be altered by correlations, which are strong for localized d orbitals. The present localized basis Gutzwiller +LDA calculation demonstrates how the ferromagnetic ordering of Fe may, in fact, entrain a decrease of kinetic energy at the cost of some increase of potential energy. This happens because, as foreshadowed long ago by Goodenough and others and more recently supported by LDA-DMFT calculations, correlations cause eg and t2g d orbitals to behave differently, with the weakly propagating eg states fully spin polarized and almost localized, and only t2g states forming a broad partly filled itinerant band. Owing to an intra-atomic Hund's rule exchange that aligns eg and t2g spins, the propagation of itinerant t2g holes is favored when different atomic spins are ferromagnetically aligned. This suggests a strong analogy with double exchange in iron ferromagnetism.
Performance of the seasonal forecasting of the Asian summer monsoon by BCC_CSM1.1(m)
NASA Astrophysics Data System (ADS)
Liu, Xiangwen; Wu, Tongwen; Yang, Song; Jie, Weihua; Nie, Suping; Li, Qiaoping; Cheng, Yanjie; Liang, Xiaoyun
2015-08-01
This paper provides a comprehensive assessment of Asian summer monsoon prediction skill as a function of lead time and its relationship to sea surface temperature prediction using the seasonal hindcasts of the Beijing Climate Center Climate System Model, BCC CSM1.1(m). For the South and Southeast Asian summer monsoon, reasonable skill is found in the model's forecasting of certain aspects of monsoon climatology and spatiotemporal variability. Nevertheless, deficiencies such as significant forecast errors over the tropical western North Pacific and the eastern equatorial Indian Ocean are also found. In particular, overestimation of the connections of some dynamical monsoon indices with large-scale circulation and precipitation patterns exists in most ensemble mean forecasts, even for short lead-time forecasts. Variations of SST, measured by the first mode over the tropical Pacific and Indian oceans, as well as the spatiotemporal features over the Ni˜no3.4 region, are overall well predicted. However, this does not necessarily translate into successful forecasts of the Asian summer monsoon by the model. Diagnostics of the relationships between monsoon and SST show that difficulties in predicting the South Asian monsoon can be mainly attributed to the limited regional response of monsoon in observations but the extensive and exaggerated response in predictions due partially to the application of ensemble average forecasting methods. In contrast, in spite of a similar deficiency, the Southeast Asian monsoon can still be forecasted reasonably, probably because of its closer relationship with large-scale circulation patterns and El Ni˜no-Southern Oscillation.
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
Dru Renner
2012-04-01
Precision computation of hadronic physics with lattice QCD is becoming feasible. The last decade has seen precent-level calculations of many simple properties of mesons, and the last few years have seen calculations of baryon masses, including the nucleon mass, accurate to a few percent. As computational power increases and algorithms advance, the precise calculation of a variety of more demanding hadronic properties will become realistic. With this in mind, I discuss the current lattice QCD calculations of generalized parton distributions with an emphasis on the prospects for well-controlled calculations for these observables as well. I will do this by way of several examples: the pion and nucleon form factors and moments of the nucleon parton and generalized-parton distributions.
Lattice Simulations and Infrared Conformality
Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; Neil, Ethan T.; Schaich, David A
2011-09-01
We examine several recent lattice-simulation data sets, asking whether they are consistent with infrared conformality. We observe, in particular, that for an SU(3) gauge theory with 12 Dirac fermions in the fundamental representation, recent simulation data can be described assuming infrared conformality. Lattice simulations include a fermion mass m which is then extrapolated to zero, and we note that this data can be fit by a small-m expansion, allowing a controlled extrapolation. We also note that the conformal hypothesis does not work well for two theories that are known or expected to be confining and chirally broken, and that itmore » does work well for another theory expected to be infrared conformal.« less
Entropy favours open colloidal lattices
NASA Astrophysics Data System (ADS)
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.
LATTICE QCD AT FINITE DENSITY.
SCHMIDT, C.
2006-07-23
I discuss different approaches to finite density lattice QCD. In particular, I focus on the structure of the phase diagram and discuss attempts to determine the location of the critical end-point. Recent results on the transition line as function of the chemical potential (T{sub c}({mu}{sub q})) are reviewed. Along the transition line, hadronic fluctuations have been calculated; which can be used to characterize properties of the Quark Gluon plasma and eventually can also help to identify the location of the critical end-point in the QCD phase diagram on the lattice and in heavy ion experiments. Furthermore, I comment on the structure of the phase diagram at large {mu}{sub q}.
Lattice splitting under intermittent flows
NASA Astrophysics Data System (ADS)
Schläpfer, Markus; Trantopoulos, Konstantinos
2010-05-01
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 this time span, which reaches a minimum before rising again due to inertia effects incorporated in the model. The size of the largest connected component after the splitting is rather independent of the flow fluctuation frequency but slightly decreases with the link capacities. Our findings carry important implications for real-world networks, such as electric power grids with a large share of renewable intermittent energy sources.
Lattice splitting under intermittent flows.
Schläpfer, Markus; Trantopoulos, Konstantinos
2010-05-01
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 this time span, which reaches a minimum before rising again due to inertia effects incorporated in the model. The size of the largest connected component after the splitting is rather independent of the flow fluctuation frequency but slightly decreases with the link capacities. Our findings carry important implications for real-world networks, such as electric power grids with a large share of renewable intermittent energy sources. PMID:20866296
A transportable optical lattice clock
NASA Astrophysics Data System (ADS)
Vogt, Stefan; Häfner, Sebastian; Grotti, Jacopo; Koller, Silvio; Al-Masoudi, Ali; Sterr, Uwe; Lisdat, Christian
2016-06-01
We present the experimental setup and first results of PTB's transportable 87Sr clock. It consists of a physics package, several compact laser breadboards, and a transportable high finesse cavity for the clock laser. A comparison of the transportable system with our stationary optical lattice clock yields an instability of 2.2 x 10-15 √s/τ for the transportable clock. The current fractional uncertainty of 1 × 10-15 is still limited by the not yet fully evaluated light shift from the free running optical lattice laser operated near the magic wavelength. We are currently improving our transportable system to reach an uncertainty at or below the 10-17 level, which will finaly be limited by the uncertainty in blackbody radiation shift correction.
Nuclear Force from Lattice QCD
Ishii, N.; Aoki, S.; Hatsuda, T.
2007-07-13
The nucleon-nucleon (NN) potential is studied by lattice QCD simulations in the quenched approximation, using the plaquette gauge action and the Wilson quark action on a 32{sup 4} [{approx_equal}(4.4 fm){sup 4}] lattice. A NN potential V{sub NN}(r) is defined from the equal-time Bethe-Salpeter amplitude with a local interpolating operator for the nucleon. By studying the NN interaction in the {sup 1}S{sub 0} and {sup 3}S{sub 1} channels, we show that the central part of V{sub NN}(r) has a strong repulsive core of a few hundred MeV at short distances (r < or approx. 0.5 fm) surrounded by an attractive well at medium and long distances. These features are consistent with the known phenomenological features of the nuclear force.
Nuclear force from lattice QCD.
Ishii, N; Aoki, S; Hatsuda, T
2007-07-13
The nucleon-nucleon (NN) potential is studied by lattice QCD simulations in the quenched approximation, using the plaquette gauge action and the Wilson quark action on a 32(4) [approximately (4.4 fm)(4)] lattice. A NN potential V(NN)(r) is defined from the equal-time Bethe-Salpeter amplitude with a local interpolating operator for the nucleon. By studying the NN interaction in the (1)S(0) and (3)S(1) channels, we show that the central part of V(NN)(r) has a strong repulsive core of a few hundred MeV at short distances (r approximately < 0.5 fm) surrounded by an attractive well at medium and long distances. These features are consistent with the known phenomenological features of the nuclear force. PMID:17678213
Limiting vibration in space lattices
Midturi, S.
1997-12-01
Using finite-element analysis and other methods, engineers are evaluating ways to control the vibrations and extend the use of flexible, deployable structures in space. The exploration of the universe by the United States has led to many technological innovations for space travel. Among them are lightweight lattice structures and booms, which have been used on the Voyager probes to the outer planets, the Hubble space telescope,m and many other missions. Typical applications of lattice structures in space include instrument booms, antennae, and solar-array deployers and supports. Booms are designed for automatic deployment to a controlled length and retraction into a very compact stowage volume. Deployable solar booms are often subjected to severe vibration while in orbit, and vibration must be limited or completely eliminated for safe and satisfactory performance.
Innovations in Lattice QCD Algorithms
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.
Topological defects on the lattice
NASA Astrophysics Data System (ADS)
Aasen, David; Mong, Roger; Fendley, Paul
We construct defects in two-dimensional classical lattice models and one-dimensional quantum chains that are topologically invariant in the continuum limit. We show explicitly that these defect lines and their trivalent junctions commute with the transfer matrix/Hamiltonian. The resulting splitting and joining properties of the defect lines are exactly those of anyons in a topological phase. One useful consequence is an explicit definition of twisted boundary conditions that yield the precise shift in momentum quantization, and so provide a natural way of relating microscopic and macroscopic properties. Another is a generalization of Kramers-Wannier duality to a wide class of height models. Even more strikingly, we derive the modular transformation matrices explicitly and exactly from purely lattice considerations. We develop this construction for a variety of examples including the two-dimensional Ising model. Institute for Quantum Information and Matter, an NSF physics frontier center with support from the Moore Foundation. NSERC-PGSD.
Heterogeneous, weakly coupled map lattices
NASA Astrophysics Data System (ADS)
Sotelo Herrera, M.^{a.} Dolores; San Martín, Jesús; Porter, Mason A.
2016-07-01
Coupled map lattices (CMLs) are often used to study emergent phenomena in nature. It is typically assumed (unrealistically) that each component is described by the same map, and it is important to relax this assumption. In this paper, we characterize periodic orbits and the laminar regime of type-I intermittency in heterogeneous weakly coupled map lattices (HWCMLs). We show that the period of a cycle in an HWCML is preserved for arbitrarily small coupling strengths even when an associated uncoupled oscillator would experience a period-doubling cascade. Our results characterize periodic orbits both near and far from saddle-node bifurcations, and we thereby provide a key step for examining the bifurcation structure of heterogeneous CMLs.
Scattering in Quantum Lattice Gases
NASA Astrophysics Data System (ADS)
O'Hara, Andrew; Love, Peter
2009-03-01
Quantum Lattice Gas Automata (QLGA) are of interest for their use in simulating quantum mechanics on both classical and quantum computers. QLGAs are an extension of classical Lattice Gas Automata where the constraint of unitary evolution is added. In the late 1990s, David A. Meyer as well as Bruce Boghosian and Washington Taylor produced similar models of QLGAs. We start by presenting a unified version of these models and study them from the point of view of the physics of wave-packet scattering. We show that the Meyer and Boghosian-Taylor models are actually the same basic model with slightly different parameterizations and limits. We then implement these models computationally using the Python programming language and show that QLGAs are able to replicate the analytic results of quantum mechanics (for example reflected and transmitted amplitudes for step potentials and the Klein paradox).
Lattice Simulations and Infrared Conformality
Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; Neil, Ethan T.; Schaich, David A
2011-09-01
We examine several recent lattice-simulation data sets, asking whether they are consistent with infrared conformality. We observe, in particular, that for an SU(3) gauge theory with 12 Dirac fermions in the fundamental representation, recent simulation data can be described assuming infrared conformality. Lattice simulations include a fermion mass m which is then extrapolated to zero, and we note that this data can be fit by a small-m expansion, allowing a controlled extrapolation. We also note that the conformal hypothesis does not work well for two theories that are known or expected to be confining and chirally broken, and that it does work well for another theory expected to be infrared conformal.
Apiary B Factory lattice design
Donald, M.H.R. ); Garren, A.A. )
1991-04-01
The Apiary B Factory is a proposed high-intensity electron-positron collider. This paper will present the lattice design for this facility, which envisions two rings with unequal energies in the PEP tunnel. The design has many interesting optical and geometrical features due to the needs to conform to the existing tunnel, and to achieve the necessary emittances, damping times and vacuum. Existing hardware is used to a maximum extent. 8 figs. 1 tab.
Apiary B Factory Lattice Design
Donald, M.H.R.; Garren, A.A.
1991-05-03
The Apiary B Factory is a proposed high-intensity electron-positron collider. This paper presents the lattice design for this facility, which envisions two rings with unequal energies in the PEP tunnel. The design has many interesting optical and geometrical features due to the needs to conform to the existing tunnel, and to achieve the necessary emittances, damping times and vacuum. Existing hardware is used to a maximum extent.
Scanning phononic lattices with ultrasound
Vines, R.E.; Wolfe, J.P.; Every, A.V.
1999-11-01
A method for probing the elastic properties of newly developed periodic structures using acoustic waves is introduced. Highly anisotropic transmission of surface acoustic waves is observed by continuously scanning the wave vector angle. Preliminary models of wave propagation through multilayers and two-dimensional lattices explain some of the experimental features, while other features can be attributed to the resonant excitation of interface waves. {copyright} {ital 1999} {ital The American Physical Society}
Fuzzy lattice neurocomputing (FLN) models.
Kaburlasos, V G; Petridis, V
2000-12-01
In this work it is shown how fuzzy lattice neurocomputing (FLN) emerges as a connectionist paradigm in the framework of fuzzy lattices (FL-framework) whose advantages include the capacity to deal rigorously with: disparate types of data such as numeric and linguistic data, intervals of values, 'missing' and 'don't care' data. A novel notation for the FL-framework is introduced here in order to simplify mathematical expressions without losing content. Two concrete FLN models are presented, namely 'sigma-FLN' for competitive clustering, and 'FLN with tightest fits (FLNtf)' for supervised clustering. Learning by the sigma-FLN, is rapid as it requires a single pass through the data, whereas learning by the FLNtf, is incremental, data order independent, polynomial theta(n3), and it guarantees maximization of the degree of inclusion of an input in a learned class as explained in the text. Convenient geometric interpretations are provided. The sigma-FLN is presented here as fuzzy-ART's extension in the FL-framework such that sigma-FLN widens fuzzy-ART's domain of application to (mathematical) lattices by augmenting the scope of both of fuzzy-ART's choice (Weber) and match functions, and by enhancing fuzzy-ART's complement coding technique. The FLNtf neural model is applied to four benchmark data sets of various sizes for pattern recognition and rule extraction. The benchmark data sets in question involve jointly numeric and nominal data with 'missing' and/or 'don't care' attribute values, whereas the lattices involved include the unit-hypercube, a probability space, and a Boolean algebra. The potential of the FL-framework in computing is also delineated. PMID:11156192
Mechanics of advanced fiber reinforced lattice composites
NASA Astrophysics Data System (ADS)
Fan, Hua-Lin; Zeng, Tao; Fang, Dai-Ning; Yang, Wei
2010-12-01
Fiber reinforced lattice composites are light-weight attractive due to their high specific strength and specific stiffness. In the past 10 years, researchers developed three-dimensional (3D) lattice trusses and two-dimensional (2D) lattice grids by various methods including interlacing, weaving, interlocking, filament winding and molding hot-press. The lattice composites have been applied in the fields of radar cross-section reduction, explosive absorption and heat-resistance. In this paper, topologies of the lattice composites, their manufacturing routes, as well as their mechanical and multifunctional applications, were surveyed.
Nuclear reactions from lattice QCD
Briceño, Raúl A.; Davoudi, Zohreh; Luu, Thomas C.
2015-01-13
In this study, 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 planned to move forward in the upcoming years.
Nuclear reactions from lattice QCD
Briceño, Raúl A.; Davoudi, Zohreh; Luu, Thomas C.
2015-01-13
In this study, 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 calculationsmore » 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 planned to move forward in the upcoming years.« less
Quantised vortices in polariton lattices
NASA Astrophysics Data System (ADS)
Berloff, Natalia
2015-11-01
The first comprehensive treatment of quantised vorticity in the light of research on vortices in modern fluid mechanics appeared in Russell Donnelly seminal research papers and summarized in his 1991 book ``Quantized Vortices in Helium II''. Recently quantized vortices have been studied in polariton condensates. Polaritons are the mixed light-matter quasi-particles that are formed in the strong exciton-photon coupling regime. Under non-resonant optical excitation rapid relaxation of carriers and bosonic stimulation result in the formation of a non-equilibrium polariton condensate characterized by a single many-body wave-function, therefore, naturally possessing quantized vortices. Polariton condensates can be imprinted into any two-dimensional lattice by spatial modulation of the pumping laser and form vortices via interacting outfows from the pumping sites. Optically pumped polariton condensates can be injected in lattice configurations with arbitrary density profiles offering the possibility to control the kinetics of the condensate and therefore the number and location of vortices. I will present some new developments in theoretical and experimental studies of quantized vortices in polariton condensates and discuss possible practical implementations of polariton lattices.
Ectopic A-lattice seams destabilize microtubules
Katsuki, Miho; Drummond, Douglas R.; Cross, Robert A.
2014-01-01
Natural microtubules typically include one A-lattice seam within an otherwise helically symmetric B-lattice tube. It is currently unclear how A-lattice seams influence microtubule dynamic instability. Here we find that including extra A-lattice seams in GMPCPP microtubules, structural analogues of the GTP caps of dynamic microtubules, destabilizes them, enhancing their median shrinkage rate by >20-fold. Dynamic microtubules nucleated by seeds containing extra A-lattice seams have growth rates similar to microtubules nucleated by B-lattice seeds, yet have increased catastrophe frequencies at both ends. Furthermore, binding B-lattice GDP microtubules to a rigor kinesin surface stabilizes them against shrinkage, whereas microtubules with extra A-lattice seams are stabilized only slightly. Our data suggest that introducing extra A-lattice seams into dynamic microtubules destabilizes them by destabilizing their GTP caps. On this basis, we propose that the single A-lattice seam of natural B-lattice MTs may act as a trigger point, and potentially a regulation point, for catastrophe. PMID:24463734
Lattice Truss Structural Response Using Energy Methods
NASA Technical Reports Server (NTRS)
Kenner, Winfred Scottson
1996-01-01
A deterministic methodology is presented for developing closed-form deflection equations for two-dimensional and three-dimensional lattice structures. Four types of lattice structures are studied: beams, plates, shells and soft lattices. Castigliano's second theorem, which entails the total strain energy of a structure, is utilized to generate highly accurate results. Derived deflection equations provide new insight into the bending and shear behavior of the four types of lattices, in contrast to classic solutions of similar structures. Lattice derivations utilizing kinetic energy are also presented, and used to examine the free vibration response of simple lattice structures. Derivations utilizing finite element theory for unique lattice behavior are also presented and validated using the finite element analysis code EAL.
NASA Astrophysics Data System (ADS)
Ikeda, Minoru; Yamasaki, Takahiro; Kaneta, Chioko
2010-09-01
Using the projector-augmented plane wave method, we study diffusion and dissociation processes of C2H2 molecules on the ferromagnetic bcc-Fe(110) surface and investigate the formation process of graphene created by C2H2 molecules. The most stable site for C2H2 on the Fe surface is a hollow site and its adsorption energy is - 3.5 eV. In order to study the diffusion process of the C2H2 molecule, the barrier height energies for the C atom, C2-dimer and CH as well as the C2H2 molecule are estimated using the nudged elastic band method. The barrier height energy for C2H2 is 0.71 eV and this indicates that the C2H2 diffuses easily on this FM bcc-Fe(110) surface. We further investigate the two step dissociation process of C2H2 on Fe. The first step is the dissociation of C2H2 into C2H and H, and the second step is that of C2H into C2 and H. Their dissociation energies are 0.9 and 1.2 eV, respectively. These energies are relatively small compared to the dissociation energy 7.5 eV of C2H2 into C2H and H in the vacuum. Thus, the Fe surface shows catalytic effects. We further investigate the initial formation process of graphene by increasing the coverage of C2H2. The formation process of the benzene molecule on the FM bcc(110) surface is also discussed. We find that there exists a critical coverage of C2H2 which characterizes the beginning of the formation of the graphene.
NASA Astrophysics Data System (ADS)
Murali, D.; Posselt, M.; Schiwarth, M.
2015-08-01
Modeling of nanostructure evolution in solids requires comprehensive data on the properties of defects such as the vacancy and foreign atoms. Since most processes occur at elevated temperatures, not only the energetics of defects in the ground state, but also their temperature-dependent free energies must be known. The first-principles calculation of contributions of phonon and electron excitations to free formation, binding, and migration energies of defects is illustrated in the case of bcc Fe. First of all, the ground-state properties of the vacancy, the foreign atoms Cu, Y, Ti, Cr, Mn, Ni, V, Mo, Si, Al, Co, O, and the O-vacancy pair are determined under constant volume (CV) as well as zero-pressure (ZP) conditions, and relations between the results of both kinds of calculations are discussed. Second, the phonon contribution to defect free energies is calculated within the harmonic approximation using the equilibrium atomic positions determined in the ground state under CV and ZP conditions. In most cases, the ZP-based free formation energy decreases monotonously with temperature, whereas for CV-based data both an increase and a decrease were found. The application of a quasiharmonic correction to the ZP-based data does not modify this picture significantly. However, the corrected data are valid under zero-pressure conditions at higher temperatures than in the framework of the purely harmonic approach. The difference between CV- and ZP-based data is mainly due to the volume change of the supercell since the relative arrangement of atoms in the environment of the defects is nearly identical in the two cases. A simple transformation similar to the quasiharmonic approach is found between the CV- and ZP-based frequencies. Therefore, it is not necessary to calculate these quantities and the corresponding defect free energies separately. In contrast to ground-state energetics, the CV- and ZP-based defect free energies do not become equal with increasing supercell
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Unbiased sampling of lattice Hamilton path ensembles
NASA Astrophysics Data System (ADS)
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.
Increased magnetic moment induced by lattice expansion from α-Fe to α′-Fe{sub 8}N
Dirba, Imants Komissinskiy, Philipp; Alff, Lambert; Gutfleisch, Oliver
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.
Colliding-beam-accelerator lattice
Claus, J.; Cornacchia, M.; Courant, E.D.; Parzen, G.
1983-01-01
We describe the lattice of the Colliding Beam Accelerator, a 400 x 400 GeV pp facility proposed for construction at Brookhaven National Laboratory. The structure adopted is very versatile, in part in consequence of its desirable behavior as function of momentum deviation and as function of the betatron tunes. Each of the six insertions can be arranged to meet specific requirements at the crossing points as illustrated by a discussion of the tuneable low-beta insertions. The luminosity in these low-beta insertions (2 x 10/sup 33/ cm/sup -2/ sec/sup -1/) would be an order of magnitude larger than the standard insertions.
Solitary waves on tensegrity lattices
NASA Astrophysics Data System (ADS)
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.
Lattice models of biological growth
Young, D.A.; Corey, E.M. )
1990-06-15
We show that very simple iterative rules for the growth of cells on a two-dimensional lattice can simulate biological-growth phenomena realistically. We discuss random cellular automata models for the growth of fern gametophytes, branching fungi, and leaves, and for shape transformations useful in the study of biological variation and evolution. Although there are interesting analogies between biological and physical growth processes, we stress the uniqueness of biological automata behavior. The computer growth algorithms that successfully mimic observed growth behavior may be helpful in determining the underlying biochemical mechanisms of growth regulation.
Multi-stable cylindrical lattices
NASA Astrophysics Data System (ADS)
Pirrera, Alberto; Lachenal, Xavier; Daynes, Stephen; Weaver, Paul M.; Chenchiah, Isaac V.
2013-11-01
We present a cylindrical lattice structure that mimics the behaviour of the virus bacteriophage T4 in having two (or more) stable states which differ in their radii and length. While the virus achieves bistability through molecular mechanisms we use composite materials to exploit the interplay between pre-stress, material properties and structural geometry. We demonstrate (computationally) that multi-stability is a robust phenomenon. We also show (analytically) that it is possible to choose the design variables so that the energy is independent of the radius, thus resulting in every state of the structure being stable.
Dipolar molecules in optical lattices.
Sowiński, Tomasz; Dutta, Omjyoti; Hauke, Philipp; Tagliacozzo, Luca; Lewenstein, Maciej
2012-03-16
We study the extended Bose-Hubbard model describing an ultracold gas of dipolar molecules in an optical lattice, taking into account all on-site and nearest-neighbor interactions, including occupation-dependent tunneling and pair tunneling terms. Using exact diagonalization and the multiscale entanglement renormalization ansatz, we show that these terms can destroy insulating phases and lead to novel quantum phases. These considerable changes of the phase diagram have to be taken into account in upcoming experiments with dipolar molecules. PMID:22540482
Detecting monopoles on the lattice
Bonati, Claudio; Di Giacomo, Adriano; D'Elia, Massimo
2010-11-01
We address the issue why the number and the location of magnetic monopoles detected on lattice configurations are gauge dependent, in contrast with the physical expectation that monopoles have a gauge-invariant status. By use of the non-Abelian Bianchi identities we show that monopoles are gauge-invariant, but the efficiency of the technique usually adopted to detect them depends on the choice of the gauge in a well understood way. In particular we have studied a class of gauges which interpolate between the Maximal Abelian gauge, where all monopoles are observed, and the Landau gauge, where all monopoles escape detection.
GLAD: A Generic LAttice Debugger
Lee, M.J.
1991-11-01
Today, numerous simulation and analysis codes exist for the design, commission, and operation of accelerator beam lines. There is a need to develop a common user interface and database link to run these codes interactively. This paper will describe a proposed system, GLAD (Generic LAttice Debugger), to fulfill this need. Specifically, GLAD can be used to find errors in beam lines during commissioning, control beam parameters during operation, and design beam line optics and error correction systems for the next generation of linear accelerators and storage rings.
An Isochronous Lattice for PEP
Corbett, W.J.; Donald, M.H.R.; Garren, A.A.
1991-04-01
With e{sup +}e{sup -} storage rings operating in a quasi-isochronous mode, it might be possible to produce short bunches with length {sigma}{sub z} < 1 cm. The unique characteristics of the short bunches could then be utilized for synchrotron radiation applications or colliders with mm-scale {beta}*. In principle, the design of a quasi-isochronous storage ring is relatively straight-forward, but experimental studies with electron storage rings in this configuration have not been carried out. The purpose of this paper is to demonstrate that an isochronous lattice design is compatible with PEP given a minimum of hardware modifications.
Lattice Boltzmann methods in Geosciences
NASA Astrophysics Data System (ADS)
Huber, Christian; Parmigiani, Andrea; Su, Yanqing
2014-05-01
Numerical models often offer the only possible approach to study the complex non-linear dynamics of geodynamical processes that are difficult or impossible to scale for laboratory experiments. The development of improved computer resources has allowed the emergence of large-scale parallel computations in Earth Sciences. These resources have lead to an increasing complexity in models where a greater number of adjustable parameters arise. Although the increasing number of free parameters offers a greater flexibility to fit satisfyingly the set of available constraints (e.g. geochemical, structural) it also provides new challenges in terms of the size of the parameter space and non-uniqueness of model solutions. Another significant challenge associated with state-of-the-art models is that their complexity is in general associated with the addition of parameterizations of the unresolved (small) scale processes. This trend calls for the development of complementary high-performance models to constrain the physics at small-scales where mass, momentum and energy exchanges at interfaces between different phases control the dynamics in heterogeneous media. We argue that more attention should be devoted to the development of multiphase numerical modeling at the granular (pore) scale to investigate the dynamical behavior of heterogeneous media and the emergence of feedbacks that influence the response of these media at much greater scales. The lattice Boltzmann method is a paradigm that emerged almost three decades ago. It is based on kinetic theory and follows a bottom-up approach that contrast the top-down strategy of standard methods such as Finite Volumes, FEM and Finite Differences. Lattice Boltzmann is ideally suited to handle the complex dynamics of multiphase systems at small spatial scales and is very efficient for parallel programing. In this presentation, we discuss the development of different lattice Boltzmann models developed in our group over the last years
Fractal lattice of gelatin nanoglobules
NASA Astrophysics Data System (ADS)
Novikov, D. V.; Krasovskii, A. N.
2012-11-01
The globular structure of polymer coatings on a glass, which were obtained from micellar solutions of gelatin in the isooctane-water-sodium (bis-2-ethylhexyl) sulfosuccinate system, has been studied using electron microscopy. It has been shown that an increase in the average globule size is accompanied by the formation of a fractal lattice of nanoglobules and a periodic physical network of macromolecules in the coating. The stability of such system of the "liquid-in-a-solid" type is limited by the destruction of globules and the formation of a homogeneous network structure of the coating.
Hahn, Steven
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.
Lattice instability and elastic response of metastable Mo1-xSix thin films
NASA Astrophysics Data System (ADS)
Fillon, A.; Jaouen, C.; Michel, A.; Abadias, G.; Tromas, C.; Belliard, L.; Perrin, B.; Djemia, Ph.
2013-11-01
We present a detailed experimental study on Mo1-xSix thin films, an archetypal alloy system combining metallic and semiconductor materials. The correlations between structure and elastic response are comprehensively investigated. We focus on assessing trends for understanding the evolution of elastic properties upon Si alloying in relation to the structural state (crystalline vs amorphous), bonding character (metallic vs covalent), and local atomic environment. By combining picosecond ultrasonics and Brillouin light scattering techniques, a complete set of effective elastic constants and mechanical moduli (B, G, E) is provided in the whole compositional range, covering bcc solid solutions (x < 0.20) and the amorphous phase (0.20 < x < 1.0). A softening of the shear and Young moduli and a concomitant decrease of the Debye temperature is revealed for crystalline alloys, with a significant drop being observed at x ˜ 0.2 corresponding to the limit of crystal lattice stability. Amorphous alloys exhibit a more complex elastic response, related to variations in coordination number, atomic volume, and bonding state, depending on Si content. Finally, distinct evolutions of the G/B ratio as a function of Cauchy pressure are reported for crystalline and amorphous alloys, enabling us to identify signatures of ductility vs brittleness in the features of the local atomic environment. This work paves the way to design materials with improved mechanical properties by appropriate chemical substitution or impurity incorporation during thin-film growth.
Goldstone, David C.; Walker, Philip A.; Calder, Lesley J.; Coombs, Peter J.; Kirkpatrick, Joshua; Ball, Neil J.; Hilditch, Laura; Yap, Melvyn W.; Rosenthal, Peter B.; Stoye, Jonathan P.; Taylor, Ian A.
2014-01-01
Restriction factors (RFs) form important components of host defenses to retroviral infection. The Fv1, Trim5α, and TrimCyp RFs contain N-terminal dimerization and C-terminal specificity domains that target assembled retroviral capsid (CA) proteins enclosing the viral core. However, the molecular detail of the interaction between RFs and their CA targets is unknown. Therefore, we have determined the crystal structure of the B-box and coiled-coil (BCC) region from Trim5α and used small-angle X-ray scattering to examine the solution structure of Trim5α BCC, the dimerization domain of Fv1 (Fv1Ntd), and the hybrid restriction factor Fv1Cyp comprising Fv1NtD fused to the HIV-1 binding protein Cyclophilin A (CypA). These data reveal that coiled-coil regions of Fv1 and Trim5α form extended antiparallel dimers. In Fv1Cyp, two CypA moieties are located at opposing ends, creating a molecule with a dumbbell appearance. In Trim5α, the B-boxes are located at either end of the coiled-coil, held in place by interactions with a helical motif from the L2 region of the opposing monomer. A comparative analysis of Fv1Cyp and CypA binding to a preformed HIV-1 CA lattice reveals how RF dimerization enhances the affinity of interaction through avidity effects. We conclude that the antiparallel organization of the NtD regions of Fv1 and Trim5α dimers correctly positions C-terminal specificity and N-terminal effector domains and facilitates stable binding to adjacent CA hexamers in viral cores. PMID:24979782
Goldstone, David C; Walker, Philip A; Calder, Lesley J; Coombs, Peter J; Kirkpatrick, Joshua; Ball, Neil J; Hilditch, Laura; Yap, Melvyn W; Rosenthal, Peter B; Stoye, Jonathan P; Taylor, Ian A
2014-07-01
Restriction factors (RFs) form important components of host defenses to retroviral infection. The Fv1, Trim5α, and TrimCyp RFs contain N-terminal dimerization and C-terminal specificity domains that target assembled retroviral capsid (CA) proteins enclosing the viral core. However, the molecular detail of the interaction between RFs and their CA targets is unknown. Therefore, we have determined the crystal structure of the B-box and coiled-coil (BCC) region from Trim5α and used small-angle X-ray scattering to examine the solution structure of Trim5α BCC, the dimerization domain of Fv1 (Fv1Ntd), and the hybrid restriction factor Fv1Cyp comprising Fv1NtD fused to the HIV-1 binding protein Cyclophilin A (CypA). These data reveal that coiled-coil regions of Fv1 and Trim5α form extended antiparallel dimers. In Fv1Cyp, two CypA moieties are located at opposing ends, creating a molecule with a dumbbell appearance. In Trim5α, the B-boxes are located at either end of the coiled-coil, held in place by interactions with a helical motif from the L2 region of the opposing monomer. A comparative analysis of Fv1Cyp and CypA binding to a preformed HIV-1 CA lattice reveals how RF dimerization enhances the affinity of interaction through avidity effects. We conclude that the antiparallel organization of the NtD regions of Fv1 and Trim5α dimers correctly positions C-terminal specificity and N-terminal effector domains and facilitates stable binding to adjacent CA hexamers in viral cores. PMID:24979782
Lattice dynamics and phase diagram of aluminum at high temperatures
Kudasov, Yu. B. Surdin, O. M.; Korshunov, A. S.; Pavlov, V. N.; Frolova, N. V.; Kuzin, R. S.
2013-10-15
The dispersion of phonons in the fcc, hcp, and bcc phases of aluminum is calculated at ultrahigh pressures by the method of small displacements in a supercell. The stability of the phonon subsystem is studied. The thermodynamic characteristics are calculated in the quasi-harmonic approximation, and a phase diagram of aluminum is plotted. As compared to the Debye model, the use of a phonon spectrum calculated in the quasi-harmonic approximation significantly broadens the hcp phase field and strongly shifts the phase boundary between the fcc and bcc phases. The normal isentrope is calculated at megabar pressures. It is shown to intersect the fcc-hcp and hcp-bcc phase boundaries. The sound velocity along the normal isentrope is calculated. It is shown to have a nonmonotonic character.
Localization of Waves in Merged Lattices.
Alagappan, G; Png, C E
2016-01-01
This article describes a new two-dimensional physical topology-merged lattice, that allows dense number of wave localization states. Merged lattices are obtained as a result of merging two lattices of scatters of the same space group, but with slightly different spatial resonances. Such merging creates two-dimensional scattering "beats" which are perfectly periodic on the longer spatial scale. On the shorter spatial scale, the systematic breakage of the translational symmetry leads to strong wave scattering, and this causes the occurrences of wave localization states. Merged Lattices promises variety of localization states including tightly confined, and ring type annular modes. The longer scale perfect periodicity of the merged lattice, enables complete prediction and full control over the density of the localization states and its' quality factors. In addition, the longer scale periodicity, also allows design of integrated slow wave components. Merged lattices, thus, can be engineered easily to create technologically beneficial applications. PMID:27535096
Working Group Report: Lattice Field Theory
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.
Localization of Waves in Merged Lattices
Alagappan, G.; Png, C. E.
2016-01-01
This article describes a new two–dimensional physical topology–merged lattice, that allows dense number of wave localization states. Merged lattices are obtained as a result of merging two lattices of scatters of the same space group, but with slightly different spatial resonances. Such merging creates two–dimensional scattering “beats” which are perfectly periodic on the longer spatial scale. On the shorter spatial scale, the systematic breakage of the translational symmetry leads to strong wave scattering, and this causes the occurrences of wave localization states. Merged Lattices promises variety of localization states including tightly confined, and ring type annular modes. The longer scale perfect periodicity of the merged lattice, enables complete prediction and full control over the density of the localization states and its’ quality factors. In addition, the longer scale periodicity, also allows design of integrated slow wave components. Merged lattices, thus, can be engineered easily to create technologically beneficial applications. PMID:27535096
Lattice vibrations and structural instability in caesium near the cubic-to-tetragonal transition
NASA Astrophysics Data System (ADS)
Kong, Y.; Jepsen, O.
2000-10-01
Under pressure, caesium undergoes a transition from a high-pressure fcc (face-centred cubic) phase (Cs-II) to a collapsed fcc phase (Cs-III) near 4.2 GPa. At 4.4 GPa there follows a transition to the tetragonal Cs-IV phase. In order to investigate the lattice vibrations in the fcc phase and seek a possible dynamical instability of the lattice, the phonon spectra of fcc Cs at volumes near the III-to-IV transition are calculated using Savrasov's density functional linear-response LMTO (linear muffin-tin orbital) method. Compared with quasiharmonic model calculations including non-central interatomic forces up to second neighbours, at the volume V/V0 = 0.44 (V0 is the experimental volume of bcc Cs (bcc≡body-centred cubic) with a0 = 6.048 Å), the linear-response calculations show soft intermediate-wavelength T[1ξξ0] phonons. Similar softening is also observed for short-wavelength L[ξξξ] and L[00ξ] phonons and intermediate-wavelength L[ξξξ] phonons. The Born-von Kármán analysis of the dispersion curves indicates that the interplanar force constants exhibit oscillating behaviours against plane spacing n and the large softening of intermediate-wavelength T[1ξξ0] phonons results from a negative (110) interplanar force constant Φn = 2. The calculated frequencies for high-symmetry K and W and longitudinal X and L phonons decrease with volume compression. In particular, the frequencies of the T[1ξξ0] phonons with ξ around 1/3 become imaginary and the fcc structure becomes dynamically unstable for volumes below 0.41V0. It is suggested that superstructures corresponding to the q&\
Observing dynamical SUSY breaking with lattice simulation
Kanamori, Issaku
2008-11-23
On the basis of the recently developed lattice formulation of supersymmetric theories which keeps a part of the supersymmetry, we propose a method of observing dynamical SUSY breaking with lattice simulation. We use Hamiltonian as an order parameter and measure the ground state energy as a zero temperature limit of the finite temperature simulation. Our method provides a way of obtaining a physical result from the lattice simulation for supersymmetric theories.
Trapping Rydberg Atoms in an Optical Lattice
NASA Astrophysics Data System (ADS)
Anderson, Sarah E.
2012-06-01
Optical lattice traps for Rydberg atoms are of interest in advanced science and in practical applications. After a brief discussion of these areas of interest, I will review some basics of optical Rydberg-atom trapping. The trapping potential experienced by a Rydberg atom in an optical lattice is given by the spatial average of the free-electron ponderomotive energy weighted by the Rydberg electron's probability distribution. I will then present experimental results on the trapping of ^85Rb Rydberg atoms in a one-dimensional ponderomotive optical lattice (wavelength 1064 nm). The principal methods employed to study the lattice performance are microwave spectroscopy, which is used to measure the lattice's trapping efficiency, and photo-ionization, which is used to measure the dwell time of the atoms in the lattice. I have achieved a 90% trapping efficiency for ^85Rb 50S atoms by inverting the lattice immediately after laser excitation of ground-state atoms into Rydberg states. I have characterized the dwell time of the atoms in the lattice using photo-ionization of 50D5/2 atoms. In continued work, I have explored the dependence of the Rydberg-atom trapping potential on the angular portion of the atomic wavefunction. Distinct angular states exhibit different trapping behavior in the optical lattice, depending on how their wavefunctions are oriented relative to the lattice planes. Specifically, I have measured the lattice potential depth of sublevels of ^85Rb nD atoms (50<=n<=65) in a one-dimensional optical lattice with a transverse DC electric field. The trapping behavior varies substantially for the various angular sublevels, in agreement with theory. The talk will conclude with an outlook into planned experiments.
Experimental generation of optical coherence lattices
NASA Astrophysics Data System (ADS)
Chen, Yahong; Ponomarenko, Sergey A.; Cai, Yangjian
2016-08-01
We report experimental generation and measurement of recently introduced optical coherence lattices. The presented optical coherence lattice realization technique hinges on a superposition of mutually uncorrelated partially coherent Schell-model beams with tailored coherence properties. We show theoretically that information can be encoded into and, in principle, recovered from the lattice degree of coherence. Our results can find applications to image transmission and optical encryption.
Computational study of lattice models
NASA Astrophysics Data System (ADS)
Zujev, Aleksander
This dissertation is composed of the descriptions of a few projects undertook to complete my doctorate at the University of California, Davis. Different as they are, the common feature of them is that they all deal with simulations of lattice models, and physics which results from interparticle interactions. As an example, both the Feynman-Kikuchi model (Chapter 3) and Bose-Fermi mixture (Chapter 4) deal with the conditions under which superfluid transitions occur. The dissertation is divided into two parts. Part I (Chapters 1-2) is theoretical. It describes the systems we study - superfluidity and particularly superfluid helium, and optical lattices. The numerical methods of working with them are described. The use of Monte Carlo methods is another unifying theme of the different projects in this thesis. Part II (Chapters 3-6) deals with applications. It consists of 4 chapters describing different projects. Two of them, Feynman-Kikuchi model, and Bose-Fermi mixture are finished and published. The work done on t - J model, described in Chapter 5, is more preliminary, and the project is far from complete. A preliminary report on it was given on 2009 APS March meeting. The Isentropic project, described in the last chapter, is finished. A report on it was given on 2010 APS March meeting, and a paper is in preparation. The quantum simulation program used for Bose-Fermi mixture project was written by our collaborators Valery Rousseau and Peter Denteneer. I had written my own code for the other projects.
Biagini, M.E.; Raimondi, P.; Piminov, P.; Sinyatkin, S.; Nosochkov, Y.; Wittmer, W.; /SLAC
2010-08-25
The SuperB asymmetric e{sup +}e{sup -} collider is designed for 10{sup 36} cm{sup -2} s{sup -1} luminosity and beam energies of 6.7 and 4.18 GeV for e{sup +} and e{sup -} respectively. The High and Low Energy Rings (HER and LER) have one Interaction Point (IP) with 66 mrad crossing angle. The 1258 m rings fit to the INFN-LNF site at Frascati. The ring emittance is minimized for the high luminosity. The Final Focus (FF) chromaticity correction is optimized for maximum transverse acceptance and energy bandwidth. Included Crab Waist sextupoles suppress betatron resonances induced in the collisions with a large Piwinski angle. The LER Spin Rotator sections provide longitudinally polarized electron beam at the IP. The lattice is flexible for tuning the machine parameters and compatible with reusing the PEP-II magnets, RF cavities and other components. Details of the lattice design are presented.
The Fermilab lattice information repository
Ostiguy, J.-F.; Michelotti, L.; McCusker-Whiting, M.; Kriss, M.; /Fermilab
2005-05-01
Over the years, it has become increasingly obvious that a centralized lattice and machine information repository with the capability of keeping track of revision information could be of great value. This is especially true in the context of a large accelerator laboratory like Fermilab with six rings and sixteen beamlines operating in various modes and configurations, constantly subject to modifications, improvements and even major redesign. While there exist a handful of potentially suitable revision systems--both freely available and commercial--our experience has shown that expecting beam physicists to become fully conversant with complex revision system software used on an occasional basis is neither realistic nor practical. In this paper, we discuss technical aspects of the FNAL lattice repository, whose fully web-based interface hides the complexity of Subversion, a comprehensive open source revision system. The FNAL repository has been operational since September 2004; the unique architecture of ''Subversion'' has been a key ingredient of the technical success of its implementation.
Collapsing lattice animals and lattice trees in two dimensions
NASA Astrophysics Data System (ADS)
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
Nishijima, Masahiko; Matsuura, Makoto; Takenaka, Kana; Takeuchi, Akira; Makino, Akihiro; Ofuchi, Hironori
2014-05-15
A role of Cu on the nanocrystallization of an Fe{sub 85.2}Si{sub 1}B{sub 9}P{sub 4}Cu{sub 0.8} 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 Fe{sub 3}(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, T{sub x1} = 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, ΔG{sub fcc} {sub −} {sub bcc}, which causes phase transition of the Cu clusters from fcc to bcc structure.
Simulation of 1991-2005 Meiyu seasons in the Yangtze-Huaihe region using BCC_RegCM 1.0
NASA Astrophysics Data System (ADS)
Hu, Yamin; Ding, Yihui
2010-05-01
By using BCC_RegCM 1.0 (RegCM for short) from Beijing Climate Center (BCC), China Meteorological Administration (CMA), the Meiyu season characters over the Yangtze-Huaihe region during 1991~2005 are simulated. The major conclusions of this study may be summarized as the following: (1) RegCM can reproduce the interannual variation and the spatial distribution of the summertime precipitation and temperature in the Yangtze-Huaihe region. (2) By use of a generalized Meiyu criterion and in accordance with model-calculated precipitation and temperature, the Meiyu onset and ending date have been determined. Compared with the observation, RegCM can simulate the interannual variation of the Yangtze-Huaihe Meiyu with preferable capability for most of the normal Meiyu years (such as 1995, 1997, 2000, 2001, 2002 and 2004), especially for the rich Meiyu years of 1996, 1998 and 1999. (3) In terms of the average simulation for the recent 15a, the timings of onset and ending of Meiyu occur on June 1 and July 13, respectively, which are earlier than the climatological observation. For duration, Meiyu persists for 32 day, 3 days shorter than the observation. The index of Meiyu intensity is 2.45, while the climatological one is 3.00. Therefore, RegCM is capable of simulating the climatological Meiyu duration and intensity, while the capability of simulating the onset and ending date of Meiyu still needs to be improved.
NASA Technical Reports Server (NTRS)
Zeng, X. C.; Stroud, D.
1989-01-01
The previously developed Ginzburg-Landau theory for calculating the crystal-melt interfacial tension of bcc elements to treat the classical one-component plasma (OCP), the charged fermion system, and the Bose crystal. For the OCP, a direct application of the theory of Shih et al. (1987) yields for the surface tension 0.0012(Z-squared e-squared/a-cubed), where Ze is the ionic charge and a is the radius of the ionic sphere. Bose crystal-melt interface is treated by a quantum extension of the classical density-functional theory, using the Feynman formalism to estimate the relevant correlation functions. The theory is applied to the metastable He-4 solid-superfluid interface at T = 0, with a resulting surface tension of 0.085 erg/sq cm, in reasonable agreement with the value extrapolated from the measured surface tension of the bcc solid in the range 1.46-1.76 K. These results suggest that the density-functional approach is a satisfactory mean-field theory for estimating the equilibrium properties of liquid-solid interfaces, given knowledge of the uniform phases.
NASA Astrophysics Data System (ADS)
Kontsevoi, O. Yu.; Gubanov, V. A.
1995-06-01
We present the results of the first-principles calculations of electronic structure, magnetic moments, and effective-exchange-interaction parameters for 3d impurities in ferromagnetic bcc and amorphous iron as obtained by the self-consistent tight-binding linear-muffin-tin-orbital recursion method. Impurities in bcc Fe have been modeled both in the single-site approximation and taking into account up to four shells of the nearest-to-the-impurity neighbors. The results for crystalline iron agree well with the previous more precise Korringa-Kohn-Rostoker Green's function calculations [Phys. Rev. B 40, 8203 (1989)], and confirm the sufficient accuracy of the method developed. The perturbations of electronic states for Fe atoms in different coordinational shells around impurity are considered. Peculiarities of impurity electronic states in amorphous Fe and their influence on magnetic behavior of the system are discussed. The role of impurities in possible stabilization of ferromagnetic ordering in amorphous Fe is investigated in terms of effective-exchange-interaction parameters calculated for the nearest-to-impurity host atoms.
Subwavelength Lattice Optics by Evolutionary Design
2015-01-01
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
Fractionalized topological defects in optical lattices
NASA Astrophysics Data System (ADS)
Zhang, Xing-Hai; Fan, Wen-Jun; Shi, Jin-Wei; Kou, Su-Peng
2015-10-01
Topological objects are interesting topics in various fields of physics ranging from condensed matter physics to the grand unified and superstring theories. Among those, ultracold atoms provide a playground to study the complex topological objects. In this paper we present a proposal to realize an optical lattice with stable fractionalized topological objects. In particular, we generate the fractionalized topological fluxes and fractionalized skyrmions on two-dimensional optical lattices and fractionalized monopoles on three-dimensional optical lattices. These results offer a new approach to study the quantum many-body systems on optical lattices of ultracold quantum gases with controllable topological defects, including dislocations, topological fluxes and monopoles.
Transmission Electron Microscope Measures Lattice Parameters
NASA Technical Reports Server (NTRS)
Pike, William T.
1996-01-01
Convergent-beam microdiffraction (CBM) in thermionic-emission transmission electron microscope (TEM) is technique for measuring lattice parameters of nanometer-sized specimens of crystalline materials. Lattice parameters determined by use of CBM accurate to within few parts in thousand. Technique developed especially for use in quantifying lattice parameters, and thus strains, in epitaxial mismatched-crystal-lattice multilayer structures in multiple-quantum-well and other advanced semiconductor electronic devices. Ability to determine strains in indivdual layers contributes to understanding of novel electronic behaviors of devices.
Bosonic edge states in gapped honeycomb lattices
NASA Astrophysics Data System (ADS)
Guo, Huaiming; Niu, Yuekun; Chen, Shu; Feng, Shiping
2016-03-01
By quantum Monte Carlo simulations of bosons in gapped honeycomb lattices, we show the existence of bosonic edge states. For a single layer honeycomb lattice, bosonic edge states can be controlled to appear, cross the gap, and merge into bulk states by an on-site potential applied on the outermost sites of the boundary. On a bilayer honeycomb lattice, A bosonic edge state traversing the gap at half filling is demonstrated. The topological origin of the bosonic edge states is discussed with pseudo Berry curvature. The results will simulate experimental studies of these exotic bosonic edge states with ultracold bosons trapped in honeycomb optical lattices.
Vortex lattice of surface plasmon polaritons
NASA Astrophysics Data System (ADS)
Dzedolik, Igor V.; Lapayeva, Svetlana; Pereskokov, Vladislav
2016-07-01
We theoretically investigate the formation of a plasmon polariton vortex lattice on a metal surface following the interference of surface plasmon polaritons (SPPs). The plasmon polariton vortex lattice is formed by the interference of the SPP transverse-magnetic mode (TM-mode) and electric mode (E-mode) in the presence of the inhomogeneity with a curvilinear boundary on the surface of the metal layer. The SPP vortex lattice can be controlled by changing the configuration of the boundary. Weak nonlinearity of the metal permittivity does not change the interference pattern, but it increases the propagation length of the SPPs and, therefore, the area of the vortex lattice too.
Modeling dynamical geometry with lattice gas automata
Hasslacher, B.; Meyer, D.A.
1998-06-27
Conventional lattice gas automata consist of particles moving discretely on a fixed lattice. While such models have been quite successful for a variety of fluid flow problems, there are other systems, e.g., flow in a flexible membrane or chemical self-assembly, in which the geometry is dynamical and coupled to the particle flow. Systems of this type seem to call for lattice gas models with dynamical geometry. The authors construct such a model on one dimensional (periodic) lattices and describe some simulations illustrating its nonequilibrium dynamics.
Subwavelength lattice optics by evolutionary design.
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
Trace maps of general Padovan lattices
NASA Astrophysics Data System (ADS)
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.
Elastic lattice in an incommensurate background
Dickman, R.; Chudnovsky, E.M. )
1995-01-01
We study a harmonic triangular lattice, which relaxes in the presence of an incommensurate short-wavelength potential. Monte Carlo simulations reveal that the elastic lattice exhibits only short-ranged translational correlations, despite the absence of defects in either lattice. Extended orientational order, however, persists in the presence of the background. Translational correlation lengths exhibit approximate power-law dependence upon cooling rate and background strength. Our results may be relevant to Wigner crystals, atomic monolayers on crystals surfaces, and flux-line and magnetic bubble lattices.
Cold atoms in a rotating optical lattice
NASA Astrophysics Data System (ADS)
Foot, Christopher J.
2009-05-01
We have demonstrated a novel experimental arrangement which can rotate a two-dimensional optical lattice at frequencies up to several kilohertz. Our arrangement also allows the periodicity of the optical lattice to be varied dynamically, producing a 2D ``accordion lattice'' [1]. The angles of the laser beams are controlled by acousto-optic deflectors and this allows smooth changes with little heating of the trapped cold (rubidium) atoms. We have loaded a BEC into lattices with periodicities ranging from 1.8μm to 18μm, observing the collapse and revival of the diffraction orders of the condensate over a large range of lattice parameters as recently reported by a group in NIST [2]. We have also imaged atoms in situ in a 2D lattice over a range of lattice periodicities. Ultracold atoms in a rotating lattice can be used for the direct quantum simulation of strongly correlated systems under large effective magnetic fields, i.e. the Hamiltonian of the atoms in the rotating frame resembles that of a charged particle in a strong magnetic field. In the future, we plan to use this to investigate a range of phenomena such as the analogue of the fractional quantum Hall effect. [4pt] [1] R. A. Williams, J. D. Pillet, S. Al-Assam, B. Fletcher, M. Shotter, and C. J. Foot, ``Dynamic optical lattices: two-dimensional rotating and accordion lattices for ultracold atoms,'' Opt. Express 16, 16977-16983 (2008) [0pt] [2] J. H. Huckans, I. B. Spielman, B. Laburthe Tolra, W. D. Phillips, and J. V. Porto, Quantum and Classical Dynamics of a BEC in a Large-Period Optical Lattice, arXiv:0901.1386v1
Quark eigenmodes and lattice QCD
NASA Astrophysics Data System (ADS)
Liu, Guofeng
In this thesis, we study a number of topics in lattice QCD through the low-lying quark eigenmodes in the domain wall fermion (DWF) formulation in the quenched approximation. Specifically, we present results for the chiral condensate measured from these eigenmodes; we investigate the QCD vacuum structure by looking at the correlation between the magnitude of the chirality density, |psi†(x)gamma5psi( x)|, and the normal density, psi†( x)psi(x), for these states; we study the behavior of DWF formulation at large quark masses by investigating the mass dependence of the eigenvalues of the physical four dimensional-states as well as the bulk, five-dimensional states.
Gluonic transversity from lattice QCD
NASA Astrophysics Data System (ADS)
Detmold, W.; Shanahan, P. E.
2016-07-01
We present an exploratory study of the gluonic structure of the ϕ meson using lattice QCD (LQCD). This includes the first investigation of gluonic transversity via the leading moment of the twist-2 double-helicity-flip gluonic structure function Δ (x ,Q2). This structure function only exists for targets of spin J ≥1 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 nonflip 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 Δ (x ,Q2) is an "exotic glue" observable probing gluons in a nucleus not associated with individual nucleons.
Defect solitons in photonic lattices.
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
Entropy of unimodular lattice triangulations
NASA Astrophysics Data System (ADS)
Knauf, Johannes F.; Krüger, Benedikt; Mecke, Klaus
2015-02-01
Triangulations are important objects of study in combinatorics, finite element simulations and quantum gravity, where their 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 achieve 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.
Multigroup Reactor Lattice Cell Calculation
Energy Science and Technology Software Center (ESTSC)
1990-03-01
The Winfrith Improved Multigroup Scheme (WIMS), is a general code for reactor lattice cell calculations on a wide range of reactor systems. In particular, the code will accept rod or plate fuel geometries in either regular arrays or in clusters, and the energy group structure has been chosen primarily for thermal calculations. The basic library has been compiled with 14 fast groups, 13 resonance groups and 42 thermal groups, but the user is offered themore » choice of accurate solutions in many groups or rapid calculations in few groups. Temperature dependent thermal scattering matrices for a variety of scattering laws are available in the library for the principal moderators which include hydrogen, deuterium, graphite, beryllium and oxygen. WIMSD5 is a succesor version of WIMS-D/4.« less
Simple lattice model of macroevolution
NASA Astrophysics Data System (ADS)
Borkowski, Wojciech
2009-04-01
In future astrobiology, like in modern astrophysics, the numerical simulations can be a very important tool for proving theories. In this paper, I propose a simple lattice model of a multi-species ecosystem suitable for the study of emergent properties of macroevolution. Unlike the majority of ecological models, the number of species is not fixed - they emerge by "mutation" of existing species, then survive or go extinct depending on the balance between local ecological interactions. The Monte-Carlo numerical simulations show that this model is able to qualitatively reproduce phenomena that have been empirically observed, like the dependence between size of the isolated area and the number of species inhabiting there, primary production and species-diversity. The model allows also studying the causes of mass extinctions and more generally, repeatability, and the role of pure chance in macroevolution.
Optical lattices with micromechanical mirrors
Hammerer, K.; Stannigel, K.; Genes, C.; Zoller, P.; Treutlein, P.; Camerer, S.; Hunger, D.; Haensch, T. W.
2010-08-15
We investigate a setup where a cloud of atoms is trapped in an optical lattice potential of a standing-wave laser field which is created by retroreflection on a micromembrane. The membrane vibrations itself realize a quantum mechanical degree of freedom. We show that the center-of-mass mode of atoms can be coupled to the vibrational mode of the membrane in free space. Via laser cooling of atoms a significant sympathetic cooling effect on the membrane vibrations can be achieved. Switching off laser cooling brings the system close to a regime of strong coherent coupling. This setup provides a controllable segregation between the cooling and coherent dynamics regimes, and allows one to keep the membrane in a cryogenic environment and atoms at a distance in a vacuum chamber.
On lattice chiral gauge theories
NASA Technical Reports Server (NTRS)
Maiani, L.; Rossi, G. C.; Testa, M.
1991-01-01
The Smit-Swift-Aoki formulation of a lattice chiral gauge theory is presented. In this formulation the Wilson and other non invariant terms in the action are made gauge invariant by the coupling with a nonlinear auxilary scalar field, omega. It is shown that omega decouples from the physical states only if appropriate parameters are tuned so as to satisfy a set of BRST identities. In addition, explicit ghost fields are necessary to ensure decoupling. These theories can give rise to the correct continuum limit. Similar considerations apply to schemes with mirror fermions. Simpler cases with a global chiral symmetry are discussed and it is shown that the theory becomes free at decoupling. Recent numerical simulations agree with those considerations.
NASA Astrophysics Data System (ADS)
Li, Shuli; Yan, Weigen
2016-06-01
In this work, we obtain explicit expression of the number of close-packed dimers (perfect matchings) of the 33 .42 lattice with cylindrical boundary condition. Particularly, we show that the entropy of 33 .42 lattice is the same for cylindrical and toroidal boundary conditions.
Results and Frontiers in Lattice Baryon Spectroscopy
John Bulava; Robert Edwards; George Fleming; K.Jimmy Juge; Adam C. Lichtl; Nilmani Mathur; Colin Morningstar; David Richards; Stephen J. Wallace
2007-06-16
The Lattice Hadron Physics Collaboration (LHPC) baryon spectroscopy effort is reviewed. To date the LHPC has performed exploratory Lattice QCD calculations of the low-lying spectrum of Nucleon and Delta baryons. These calculations demonstrate the effectiveness of our method by obtaining the masses of an unprecedented number of excited states with definite quantum numbers. Future work of the project is outlined.
Results and Frontiers in Lattice Baryon Spectroscopy
Bulava, John; Morningstar, Colin; Edwards, Robert; Richards, David; Fleming, George; Juge, K. Jimmy; Lichtl, Adam C.; Mathur, Nilmani; Wallace, Stephen J.
2007-10-26
The Lattice Hadron Physics Collaboration (LHPC) baryon spectroscopy effort is reviewed. To date the LHPC has performed exploratory Lattice QCD calculations of the low-lying spectrum of Nucleon and Delta baryons. These calculations demonstrate the effectiveness of our method by obtaining the masses of an unprecedented number of excited states with definite quantum numbers. Future work of the project is outlined.
LHC Phenomenology and Lattice Strong Dynamics
NASA Astrophysics Data System (ADS)
Fleming, G. T.
2013-03-01
While the LHC experimentalists work to find evidence of physics beyond the standard model, lattice gauge theorists are working as well to characterize the range of possible phenomena in strongly-coupled models of electroweak symmetry breaking. I will summarize the current progress of the Lattice Strong Dynamics (LSD) collaboration on the flavor dependence of SU(3) gauge theories.
Ultracold quantum gases in triangular optical lattices
NASA Astrophysics Data System (ADS)
Becker, C.; Soltan-Panahi, P.; Kronjäger, J.; Dörscher, S.; Bongs, K.; Sengstock, K.
2010-06-01
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.
Quantum nonlinear Schrodinger equation on a lattice
Bogolyubov, N.M.; Korepin, V.E.
1986-09-01
A local Hamiltonian is constructed for the nonlinear Schrodinger equation on a lattice in both the classical and the quantum variants. This Hamiltonian is an explicit elementary function of the local Bose fields. The lattice model possesses the same structure of the action-angle variables as the continuous model.
The Chroma Software System for Lattice QCD
Robert Edwards; Balint Joo
2004-06-01
We describe aspects of the Chroma software system for lattice QCD calculations. Chroma is an open source C++ based software system developed using the software infrastructure of the US SciDAC initiative. Chroma interfaces with output from the BAGEL assembly generator for optimized lattice fermion kernels on some architectures. It can be run on workstations, clusters and the QCDOC supercomputer.
A lattice formulation of chiral gauge theories
Bodwin, G.T.
1996-08-01
We present a method for implementing gauge theories of chiral fermions on the lattice. Discussed topics include: the lattice as a UV regulator, a chiral QED model, modification of the fermion determinant, large gauge-field momenta, and a non-perturbative problem.
Lattice Boltzmann equation for relativistic quantum mechanics.
Succi, Sauro
2002-03-15
Relativistic versions of the quantum lattice Boltzmann equation are discussed. It is shown that the inclusion of nonlinear interactions requires the standard collision operator to be replaced by a pair of dynamic fields coupling to the relativistic wave function in a way which can be described by a multicomponent complex lattice Boltzmann equation. PMID:16210189
Wave propagation on a random lattice
Sahlmann, Hanno
2010-09-15
Motivated by phenomenological questions in quantum gravity, we consider the propagation of a scalar field on a random lattice. We describe a procedure to calculate the dispersion relation for the field by taking a limit of a periodic lattice. We use this to calculate the lowest order coefficients of the dispersion relation for a specific one-dimensional model.
Recent advances in lattice Boltzmann methods
Chen, S.; Doolen, G.D.; He, X.; Nie, X.; Zhang, R.
1998-12-31
In this paper, the authors briefly present the basic principles of lattice Boltzmann method and summarize recent advances of the method, including the application of the lattice Boltzmann method for fluid flows in MEMS and simulation of the multiphase mixing and turbulence.
A mathematical model of collagen lattice contraction
Dallon, J. C.; Evans, E. J.; Ehrlich, H. Paul
2014-01-01
Two mathematical models for fibroblast–collagen interaction are proposed which reproduce qualitative features of fibroblast-populated collagen lattice contraction. Both models are force based and model the cells as individual entities with discrete attachment sites; however, the collagen lattice is modelled differently in each model. In the collagen lattice model, the lattice is more interconnected and formed by triangulating nodes to form the fibrous structure. In the collagen fibre model, the nodes are not triangulated, are less interconnected, and the collagen fibres are modelled as a string of nodes. Both models suggest that the overall increase in stress of the lattice as it contracts is not the cause of the reduced rate of contraction, but that the reduced rate of contraction is due to inactivation of the fibroblasts. PMID:25142520
Synthetic magnetic fluxes on the honeycomb lattice
Gorecka, Agnieszka; Gremaud, Benoit; Miniatura, Christian
2011-08-15
We devise experimental schemes that are able to mimic uniform and staggered magnetic fluxes acting on ultracold two-electron atoms, such as ytterbium atoms, propagating in a honeycomb lattice. The atoms are first trapped into two independent state-selective triangular lattices and then further exposed to a suitable configuration of resonant Raman laser beams. These beams induce hops between the two triangular lattices and make atoms move in a honeycomb lattice. Atoms traveling around each unit cell of this honeycomb lattice pick up a nonzero phase. In the uniform case, the artificial magnetic flux sustained by each cell can reach about two flux quanta, thereby realizing a cold-atom analog of the Harper model with its notorious Hofstadter's butterfly structure. Different condensed-matter phenomena such as the relativistic integer and fractional quantum Hall effects, as observed in graphene samples, could be targeted with this scheme.
Marin, E.; Tomas, R.; Bambade, P.; Okugi, T.; Tauchi, T.; Terunuma, N.; Urakawa, J.; Seryi, A.; White, G.; Woodley, M.; /SLAC
2011-12-09
The current status for the ATF2 Nominal and Ultra-low {beta}* lattices are presented in this paper. New lattice designs have been obtained in order to minimise the impact of the last interpretation of multipole measurements that have been included into the model. However, the new ATF2 Ultra-low design is not able to recover the expected vertical beam size at the IP with the current magnet distribution. Therefore, different quadrupole sorting have been studied. A significant gain is evident for the ATF2 Ultra-low lattice when sorting the magnets according to the skew-sextupolar components. The ATF2 Nominal lattice is also expected to benefit from the new sorting. Tuning results of the new ATF2 Ultra-low lattice under realistic imperfections are also reported.
Ising antiferromagnet on the Archimedean lattices.
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. PMID:26172675
Quantum transport in d-dimensional lattices
Manzano, Daniel; Chuang, Chern; Cao, Jianshu
2016-04-28
We show that both fermionic and bosonic uniform d-dimensional lattices can be reduced to a set of independent one-dimensional chains. This reduction leads to the expression for ballistic energy fluxes in uniform fermionic and bosonic lattices. By the use of the Jordan–Wigner transformation we can extend our analysis to spin lattices, proving the coexistence of both ballistic and non-ballistic subspaces in any dimension and for any system size. Lastly, we then relate the nature of transport to the number of excitations in the homogeneous spin lattice, indicating that a single excitation always propagates ballistically and that the non-ballistic behaviour ofmore » uniform spin lattices is a consequence of the interaction between different excitations.« less
Counting lattice animals in high dimensions
NASA Astrophysics Data System (ADS)
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 <= 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.
Quantum transport in d-dimensional lattices
NASA Astrophysics Data System (ADS)
Manzano, Daniel; Chuang, Chern; Cao, Jianshu
2016-04-01
We show that both fermionic and bosonic uniform d-dimensional lattices can be reduced to a set of independent one-dimensional chains. This reduction leads to the expression for ballistic energy fluxes in uniform fermionic and bosonic lattices. By the use of the Jordan–Wigner transformation we can extend our analysis to spin lattices, proving the coexistence of both ballistic and non-ballistic subspaces in any dimension and for any system size. We then relate the nature of transport to the number of excitations in the homogeneous spin lattice, indicating that a single excitation always propagates ballistically and that the non-ballistic behaviour of uniform spin lattices is a consequence of the interaction between different excitations.
Lattice kinetic simulation of nonisothermal magnetohydrodynamics.
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
Ising antiferromagnet on the Archimedean lattices
NASA Astrophysics Data System (ADS)
Yu, Unjong
2015-06-01
Geometric frustration effects were studied systematically with the Ising antiferromagnet on the 11 Archimedean lattices using the Monte Carlo methods. The Wang-Landau algorithm for static properties (specific heat and residual entropy) and the Metropolis algorithm for a freezing order parameter were adopted. The exact residual entropy was also found. Based on the degree of frustration and dynamic properties, ground states of them were determined. The Shastry-Sutherland lattice and the trellis lattice are weakly frustrated and have two- and one-dimensional long-range-ordered ground states, respectively. The bounce, maple-leaf, and star lattices have the spin ice phase. The spin liquid phase appears in the triangular and kagome lattices.
Lattice Boltzmann modeling of phonon transport
NASA Astrophysics Data System (ADS)
Guo, Yangyu; Wang, Moran
2016-06-01
A novel lattice Boltzmann scheme is proposed for phonon transport based on the phonon Boltzmann equation. Through the Chapman-Enskog expansion, the phonon lattice Boltzmann equation under the gray relaxation time approximation recovers the classical Fourier's law in the diffusive limit. The numerical parameters in the lattice Boltzmann model are therefore rigorously correlated to the bulk material properties. The new scheme does not only eliminate the fictitious phonon speed in the diagonal direction of a square lattice system in the previous lattice Boltzmann models, but also displays very robust performances in predicting both temperature and heat flux distributions consistent with analytical solutions for diverse numerical cases, including steady-state and transient, macroscale and microscale, one-dimensional and multi-dimensional phonon heat transport. This method may provide a powerful numerical tool for deep studies of nonlinear and nonlocal heat transports in nanosystems.
A lattice approach to spinorial quantum gravity
NASA Technical Reports Server (NTRS)
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.
Trapping Rydberg Atoms in an Optical Lattice
Anderson, S. E.; Younge, K. C.; Raithel, G.
2011-12-23
Rubidium Rydberg atoms are laser excited and subsequently trapped in a one-dimensional optical lattice (wavelength 1064 nm). Efficient trapping is achieved by a lattice inversion immediately after laser excitation using an electro-optic technique. The trapping efficiency is probed via analysis of the trap-induced shift of the two-photon microwave transition 50S{yields}51S. The inversion technique allows us to reach a trapping efficiency of 90%. The dependence of the efficiency on the timing of the lattice inversion and on the trap laser power is studied. The dwell time of 50D{sub 5/2} Rydberg atoms in the lattice is analyzed using lattice-induced photoionization.
Fast Lattice Monte Carlo Simulations of Polymers
NASA Astrophysics Data System (ADS)
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.
Ground-state ordering of the J1-J2 model on the simple cubic and body-centered cubic lattices
NASA Astrophysics Data System (ADS)
Farnell, D. J. J.; Götze, O.; Richter, J.
2016-06-01
The J1-J2 Heisenberg model is a "canonical" model in the field of quantum magnetism in order to study the interplay between frustration and quantum fluctuations as well as quantum phase transitions driven by frustration. Here we apply the coupled cluster method (CCM) to study the spin-half J1-J2 model with antiferromagnetic nearest-neighbor bonds J1>0 and next-nearest-neighbor bonds J2>0 for the simple cubic (sc) and body-centered cubic (bcc) lattices. In particular, we wish to study the ground-state ordering of these systems as a function of the frustration parameter p =z2J2/z1J1 , where z1 (z2) is the number of nearest (next-nearest) neighbors. We wish to determine the positions of the phase transitions using the CCM and we aim to resolve the nature of the phase transition points. We consider the ground-state energy, order parameters, spin-spin correlation functions, as well as the spin stiffness in order to determine the ground-state phase diagrams of these models. We find a direct first-order phase transition at a value of p =0.528 from a state of nearest-neighbor Néel order to next-nearest-neighbor Néel order for the bcc lattice. For the sc lattice the situation is more subtle. CCM results for the energy, the order parameter, the spin-spin correlation functions, and the spin stiffness indicate that there is no direct first-order transition between ground-state phases with magnetic long-range order, rather it is more likely that two phases with antiferromagnetic long range are separated by a narrow region of a spin-liquid-like quantum phase around p =0.55 . Thus the strong frustration present in the J1-J2 Heisenberg model on the sc lattice may open a window for an unconventional quantum ground state in this three-dimensional spin model.
Toward a realistic low-field SSC lattice
Heifets, S.
1985-10-01
Three six-fold lattices for 3 T superferric SSC have been generated at TAC. The program based on the first order canonical transformation was used to compare lattices. On this basis the realistic race-track lattices were generated.
Some physical and chemical indices of the Union Jack lattice
NASA Astrophysics Data System (ADS)
Li, Shuli; Yan, Weigen; Tian, Tao
2015-02-01
The Union Jack lattice is the dual lattice of the 4.8.8 lattice. The quantum spin model with frustration and the Ising model on the Union Jack lattice have been studied extensively by physicists. In this paper, we derive the spectrum and Laplacian spectrum of the Union Jack lattice with toroidal boundary condition. As applications, we obtain the formulae of the number of spanning trees, the energy, and the Kirchhoff index of the Union Jack lattice with toroidal boundary condition.
New faces of the familiar clathrin lattice.
Wilbur, Jeremy D; Hwang, Peter K; Brodsky, Frances M
2005-04-01
The clathrin triskelion self-assembles into a lattice that coats transport vesicles participating in several key membrane traffic pathways. A new model of a clathrin lattice at approximately 8 angstrom resolution, generated by Fotin et al. (Nature 2004;432:573) confirmed the basic structural features of clathrin that were defined over many years of biochemical and structural analysis. In addition, new structural features of the clathrin trimerization domain were modelled for the first time, and the predictions correlated well with previous biochemical studies. A second model, placing auxilin within the lattice suggested a possible lattice contact targeted during lattice disassembly (Fotin et al. Nature 2004;432:649). This contact predicts interactions of the newly modelled trimerization domain with a newly defined extension of the clathrin triskelion, the ankle domain. These aspects of the new models were emphasized in the published reports describing them and in recent commentary (Brodsky, Nature 2004;432:568). Also emerging from the new models is a better picture of how the clathrin structure is distributed throughout the lattice, allowing the first predictions of interacting molecular interfaces contributing to contacts in the assembled lattice. The focus of this interchange is to emphasize these additional features revealed by the recently published models from Fotin and colleagues. PMID:15752139
Dynamic Behavior of Engineered Lattice Materials
NASA Astrophysics Data System (ADS)
Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.
2016-06-01
Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations.
Duality analysis on random planar lattices.
Ohzeki, Masayuki; Fujii, Keisuke
2012-11-01
The conventional duality analysis is employed to identify a location of a critical point on a uniform lattice without any disorder in its structure. In the present study, we deal with the random planar lattice, which consists of the randomized structure based on the square lattice. We introduce the uniformly random modification by the bond dilution and contraction on a part of the unit square. The random planar lattice includes the triangular and hexagonal lattices in extreme cases of a parameter to control the structure. A modern duality analysis fashion with real-space renormalization is found to be available for estimating the location of the critical points with a wide range of the randomness parameter. As a simple test bed, we demonstrate that our method indeed gives several critical points for the cases of the Ising and Potts models and the bond-percolation thresholds on the random planar lattice. Our method leads to not only such an extension of the duality analyses on the classical statistical mechanics but also a fascinating result associated with optimal error thresholds for a class of quantum error correction code, the surface code on the random planar lattice, which is known as a skillful technique to protect the quantum state. PMID:23214752
Dynamic Behavior of Engineered Lattice Materials
Hawreliak, J. A.; Lind, J.; Maddox, B.; Barham, M.; Messner, M.; Barton, N.; Jensen, B. J.; Kumar, M.
2016-01-01
Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697
Dynamic Behavior of Engineered Lattice Materials.
Hawreliak, J A; Lind, J; Maddox, B; Barham, M; Messner, M; Barton, N; Jensen, B J; Kumar, M
2016-01-01
Additive manufacturing (AM) is enabling the fabrication of materials with engineered lattice structures at the micron scale. These mesoscopic structures fall between the length scale associated with the organization of atoms and the scale at which macroscopic structures are constructed. Dynamic compression experiments were performed to study the emergence of behavior owing to the lattice periodicity in AM materials on length scales that approach a single unit cell. For the lattice structures, both bend and stretch dominated, elastic deflection of the structure was observed ahead of the compaction of the lattice, while no elastic deformation was observed to precede the compaction in a stochastic, random structure. The material showed lattice characteristics in the elastic response of the material, while the compaction was consistent with a model for compression of porous media. The experimental observations made on arrays of 4 × 4 × 6 lattice unit cells show excellent agreement with elastic wave velocity calculations for an infinite periodic lattice, as determined by Bloch wave analysis, and finite element simulations. PMID:27321697
Duality analysis on random planar lattices
NASA Astrophysics Data System (ADS)
Ohzeki, Masayuki; Fujii, Keisuke
2012-11-01
The conventional duality analysis is employed to identify a location of a critical point on a uniform lattice without any disorder in its structure. In the present study, we deal with the random planar lattice, which consists of the randomized structure based on the square lattice. We introduce the uniformly random modification by the bond dilution and contraction on a part of the unit square. The random planar lattice includes the triangular and hexagonal lattices in extreme cases of a parameter to control the structure. A modern duality analysis fashion with real-space renormalization is found to be available for estimating the location of the critical points with a wide range of the randomness parameter. As a simple test bed, we demonstrate that our method indeed gives several critical points for the cases of the Ising and Potts models and the bond-percolation thresholds on the random planar lattice. Our method leads to not only such an extension of the duality analyses on the classical statistical mechanics but also a fascinating result associated with optimal error thresholds for a class of quantum error correction code, the surface code on the random planar lattice, which is known as a skillful technique to protect the quantum state.
Modeling shocks in periodic lattice materials
NASA Astrophysics Data System (ADS)
Messner, Mark; Barham, Matthew; Barton, Nathan
2015-06-01
Periodic lattice materials have an excellent density-to-stiffness ratio, with the elastic stiffness of stretch dominated lattices scaling linearly with relative density. Recent developments in additive manufacturing techniques enable the use of lattice materials in situations where the response of the material to shock loading may become significant. Current continuum models do not describe the response of such lattice materials subject to shocks. This presentation details the development of continuum models suitable for representing shock propagation in periodic lattice materials, particularly focusing on the transition between elastic and plastic response. In the elastic regime, the material retains its periodic structure and equivalent continuum models of infinite, periodic truss structures accurately reproduce characteristics of stretch-dominated lattices. At higher velocities, the material tends to lose its initial lattice structure and begins to resemble a foam or a solid with dispersed voids. Capturing the transition between these regimes can be computationally challenging. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Scaling of Hamiltonian walks on fractal lattices.
Elezović-Hadzić, Suncica; Marcetić, Dusanka; Maletić, Slobodan
2007-07-01
We investigate asymptotical behavior of numbers of long Hamiltonian walks (HWs), i.e., self-avoiding random walks that visit every site of a lattice, on various fractal lattices. By applying an exact recursive technique we obtain scaling forms for open HWs on three-simplex lattice, Sierpinski gasket, and their generalizations: Given-Mandelbrot (GM), modified Sierpinski gasket (MSG), and n -simplex fractal families. For GM, MSG and n -simplex lattices with odd values of n , the number of open HWs Z(N), for the lattice with N>1 sites, varies as omega(N)}N(gamma). We explicitly calculate the exponent gamma for several members of GM and MSG families, as well as for n-simplices with n=3, 5, and 7. For n-simplex fractals with even n we find different scaling form: Z(N) approximately omega(N)mu(N1/d(f), where d(f) is the fractal dimension of the lattice, which also differs from the formula expected for homogeneous lattices. We discuss possible implications of our results on studies of real compact polymers. PMID:17677410
A Review of Nucleon Spin Calculations in Lattice QCD
Huey-Wen Lin
2009-08-01
We review recent progress on lattice calculations of nucleon spin structure, including the parton distribution functions, form factors, generalization parton distributions, and recent developments in lattice techniques.
Khaokhajorn, Pratoomporn; Samipak, Sompid; Nithithanasilp, Sutichai; Tanticharoen, Morakot; Amnuaykanjanasin, Alongkorn
2015-10-01
Naphthoquinones are deep red polyketide pigments produced by the ant-pathogenic fungus Ophiocordyceps sp. BCC1869. In culture, biosynthesis of these naphthoquinones remains at a low level during the first 20 days and reaches its maximum production level at approximately 50 days. The MFS transporter gene MFS1 was previously identified in Ophiocordyceps sp. BCC1869 from a subtractive EST library between the fungus grown under naphthoquinone-inductive and naphthoquinone-repressive conditions. We cloned and sequenced this transporter gene, which has an open reading frame of 1505 bp and three introns (48, 52, and 58 bp). Phylogenetic analysis showed this MFS transporter was tightly clustered with fungal riboflavin transporters. Functional analysis of this gene was performed by overexpression of MFS1 under the control of a strong, constitutive promoter. We successfully transformed the fungus with this overexpression plasmid using PEG-protoplast transformation, which generated nine transformants per µg of plasmid. RT-PCR indicated that the MFS1 expression level in the overexpressing strains increased 3- to 10-fold compared to the wild type. HPLC analysis of crude extracts of mutants and wild type demonstrated that four naphthoquinone derivatives, erythrostominone, epierythrostominol, deoxyerythrostominone, and deoxyerythrostominol, were the major naphthoquinones produced and excreted in staggering quantities (20- to 2300-fold) in 7-day old liquid cultures by the mutant C7, compared to the wild type. High resolution electrospray ionization mass spectrometry verified mass spectra of these purified metabolites. Three other naphthoquinone derivatives, whose structures have not been identified, were also detected in high amount in the mutant liquid cultures. PMID:26193948
NASA Astrophysics Data System (ADS)
Raja, Daniel Selvakumar
Abundant experimental analyses and theoretical computational analyses that had been performed on metals to understand anisotropy and its evolution and its dependence on initial orientation of grains have failed to provide theories that can be used in macro-scale plasticity. Ductile metals fracture after going through a large amount of plastic deformation, during which the anisotropy of the material changes significantly. Processed metal sheets or slabs possess anisotropy due to textures produced by metal forming processes (such as drawing, bending and press braking). Metals that were initially isotropic possess anisotropy after undergoing forming processes, i.e., through texture formation due to large amount of plastic deformation before fracture. It is therefore essential to consider the effect of anisotropy to predict the characteristics of fracture and plastic flow performances in the simulation of ductile fracture and plastic flow of materials. Crystal plasticity simulations carried out on grains at the meso-scale level with different initial orientations (ensembles) help to derive the evolution of anisotropy at the macro-scale level and its dependence on initial orientation of grains. This paper investigates the evolution of anisotropy in BCC and FCC metals and its dependence on grain orientation using crystal plasticity simulations and texture analysis to reveal the mechanics behind the evolution of anisotropy. A comparison of anisotropy evolution between BCC and FCC metals is made through the simulation, which can be used to propose the theory of anisotropy evolution in macro-scale plasticity. Keywords: ensembles; grains; initial orientation; anisotropy; evolution of anisotropy; crystal plasticity; textures; homogeneity; isotropy; inelastic; equivalent strain.
Zhang, Lei; Zhang, Ying; Lu, Guang-Hong
2013-03-01
We have studied the atomic structure and energetic stability of helium (He) and He-vacancy clusters in an iron (Fe) Σ5(310)/[001] grain boundary (GB) using a first-principles method. The He and He-vacancy clusters in the Fe GB are shown to exhibit high-symmetry structures. The equilibrium He-He distance in the clusters is ~1.70 Å, much smaller than 2.80 Å in the vacuum or 2.94 Å in a face centred cubic (fcc) crystal, indicating the attractive interaction between the He atoms due to the presence of Fe. The charge density surrounding He is demonstrated to decrease with an increasing number of He atoms in the clusters, leading to a positive binding energy of a He atom to the clusters. This suggests He and He-vacancy clusters can energetically trap more He atoms, which is responsible for the growth of the He-related clusters (He and He-vacancy clusters) and thus the He bubbles in the GB. The binding energy of an interstitial He atom to the He-related clusters is found generally lower in the GB than in a bcc crystal. Besides, the binding strengths of small He clusters to the GB and to a vacancy in a bcc matrix are compared, and the latter shows greater trapping strength to an interstitial He and a He(2) cluster. The magnetism of the Fe atoms near the GB as well as its variation caused by the He-related clusters is also investigated. The local magnetic moment variation of the Fe atoms in the system is enhanced to a different extent, depending on the size of the He-related clusters. PMID:23306176
Cattabriga, Enrico; Ciabatti, Iacopo; Femoni, Cristina; Funaioli, Tiziana; Iapalucci, Maria Carmela; Zacchini, Stefano
2016-06-20
The molecular [Pt33(CO)38](2-) nanocluster was obtained from the thermal decomposition of Na2[Pt15(CO)30] in methanol. The reaction of [Pt19(CO)22](4-) with acids (1-2 equiv) affords the unstable [Pt19(CO)22](3-) trianion, which evolves with time leading eventually to the [Pt40(CO)40](6-) hexa-anion. The total structures of both nanoclusters were determined via single-crystal X-ray diffraction. [Pt33(CO)38](2-) displays a defective ccp Pt33 core and shows that localized deformations occur in correspondence of atomic defects to "repair" them. In contrast, [Pt40(CO)40](6-) shows a bcc Pt40 core and represents the largest Pt cluster with a body-centered structure. The rich electrochemistry of the two high-nuclearity platinum carbonyl clusters was studied by cyclic voltammetry and electrochemical in situ Fourier transform infrared spectroscopy. The redox changes of [Pt33(CO)38](2-) show features of chemical reversibility and electrochemical quasi-reversibility, and the vibrational spectra in the CO stretching region of the nine redox forms of the cluster [Pt33(CO)38](n) (n = 0 to -4, -6 to -9) are reported. Almost all the redox processes exhibited by [Pt40(CO)40](6-) are chemically and electrochemically reversible, and the eight oxidation states of [Pt40(CO)40] from -4 to -11 were spectroscopically characterized. The effect of the more regular bcc Pt-carbonyl cluster structure of [Pt40(CO)40](6-) with respect to that of the defective ccp Pt33 core on the redox behavior is discussed. PMID:27281686
Anyonic braiding in optical lattices
Zhang, Chuanwei; Scarola, V. W.; Tewari, Sumanta; Das Sarma, S.
2007-01-01
Topological quantum states of matter, both Abelian and non-Abelian, are characterized by excitations whose wavefunctions undergo nontrivial statistical transformations as one excitation is moved (braided) around another. Topological quantum computation proposes to use the topological protection and the braiding statistics of a non-Abelian topological state to perform quantum computation. The enormous technological prospect of topological quantum computation provides new motivation for experimentally observing a topological state. Here, we explicitly work out a realistic experimental scheme to create and braid the Abelian topological excitations in the Kitaev model built on a tunable robust system, a cold atom optical lattice. We also demonstrate how to detect the key feature of these excitations: their braiding statistics. Observation of this statistics would directly establish the existence of anyons, quantum particles that are neither fermions nor bosons. In addition to establishing topological matter, the experimental scheme we develop here can also be adapted to a non-Abelian topological state, supported by the same Kitaev model but in a different parameter regime, to eventually build topologically protected quantum gates. PMID:18000038
Lee, Y.Y.; Barton, D.S.; Claus, J.; Cottingham, J.G.; Courant, E.D.; Danby, G.T.; Dell, G.F.; Forsyth, E.B.; Gupta, R.C.; Kats, J.
1987-01-01
The AGS Booster has three objectives. They are to increase the space charge limit of the AGS, to increase the intensity of the polarized proton beam by accumulating many linac pulses (since the intensity is limited by the polarized ion source), and to reaccelerate heavy ions from the BNL Tandem Van de Graaff before injection into the AGS. The machine is capable of accelerating protons at 7.5 Hertz from 200 MeV to 1.5 GeV or to lower final energies at faster repetition rates. The machine will also be able to accelerate heavy ions from as low as 1 MeV/nucleon to a magnetic rigidity as high as 17.6 Tesla-meters with a one second repetition rate. As an accumulator for polarized protons, the Booster should be able to store the protons at 200 MeV for several seconds. We expect that the Booster will increase the AGS proton intensity by a factor of four, polarized proton intensity by a factor of twenty to thirty, and will also enable the AGS to accelerate all species of heavy ions (at present the AGS heavy ion program is limited to the elements lighter than sulfur because it can only accelerate fully stripped ions). The construction project started in FY 1985 and is expected to be completed in 1989. The purpose of this paper is to provide a future reference for the AGS Booster lattice.
Performance comparisons of low emittance lattices
Delahaye, J.P.; Zisman, M.S.
1987-05-01
In this paper, the results of a performance analysis of several low emittance electron storage ring lattices provided by various members of the Lattice Working Group are presented. Altogether, four lattices were investigated. There are two different functions being considered for the low beam emittance rings discussed here. The first is to serve as a Damping Ring (DR), i.e., to provide the emittance damping required for a high energy linear collider. The second is to provide beams for a short wavelength Free Electron Laser (FEL), which is envisioned to operate in the wavelength region near 40 A.
Charmonium excited state spectrum in lattice QCD
Jozef Dudek; Robert Edwards; Nilmani Mathur; David Richards
2008-02-01
Working with a large basis of covariant derivative-based meson interpolating fields we demonstrate the feasibility of reliably extracting multiple excited states using a variational method. The study is performed on quenched anisotropic lattices with clover quarks at the charm mass. We demonstrate how a knowledge of the continuum limit of a lattice interpolating field can give additional spin-assignment information, even at a single lattice spacing, via the overlap factors of interpolating field and state. Excited state masses are systematically high with respect to quark potential model predictions and, where they exist, experimental states. We conclude that this is most likely a result of the quenched approximation.
Reactive Orthotropic Lattice Diffuser for Noise Reduction
NASA Technical Reports Server (NTRS)
Khorrami, Mehdi R. (Inventor)
2016-01-01
An orthotropic lattice structure interconnects porous surfaces of the flap with internal lattice-structured perforations to equalize the steady pressure field on the flap surfaces adjacent to the end and to reduce the amplitude of the fluctuations in the flow field near the flap end. The global communication that exists within all of the perforations provides the mechanism to lessen the pressure gradients experienced by the end portion of the flap. In addition to having diffusive effects (diffusing the incoming flow), the three-dimensional orthogonal lattice structure is also reactive (acoustic wave phase distortion) due to the interconnection of the perforations.
Thermometry via Light Shifts in Optical Lattices
NASA Astrophysics Data System (ADS)
McDonald, M.; McGuyer, B. H.; Iwata, G. Z.; Zelevinsky, T.
2015-01-01
For atoms or molecules in optical lattices, conventional thermometry methods are often unsuitable due to low particle numbers or a lack of cycling transitions. However, a differential spectroscopic light shift can map temperature onto the line shape with a low sensitivity to trap anharmonicity. We study narrow molecular transitions to demonstrate precise frequency-based lattice thermometry, as well as carrier cooling. This approach should be applicable down to nanokelvin temperatures. We also discuss how the thermal light shift can affect the accuracy of optical lattice clocks.
Tracking results using a standard cell lattice
Gelfand, N.M.
1987-10-01
This is a summary of results obtained by tracking a single particle through a lattice composed of a r.f. cavity and standard FODO cells. The lattice also includes two families of sextupoles for controlling the chromaticity. The parameters of the cells, i.e. their length and phase advance, closely resemble those of the Fermilab Main Ring or the Tevatron. We therefore have a model lattice which is similar to that of those accelerators but without the straight sections present in the actual machines. It is hoped that the simplified model used will exhibit the salient features of the actual accelerator but will be simpler to understand. 8 figs., 1 tab.
Entropic lattice Boltzmann model for compressible flows.
Frapolli, N; Chikatamarla, S S; Karlin, I V
2015-12-01
We present a lattice Boltzmann model (LBM) that covers the entire range of fluid flows, from low Mach weakly compressible to transonic and supersonic flows. One of the most restrictive limitations of the lattice Boltzmann method, the low Mach number limit, is overcome here by three fundamental changes to the LBM scheme: use of an appropriately chosen multispeed lattice, accurate evaluation of the equilibrium, and the entropic relaxation for the collision. The range of applications is demonstrated through the simulation of a bow shock in front of an airfoil and the simulation of decaying compressible turbulence with shocklets. PMID:26764625
Continuum methods in lattice perturbation theory
Becher, Thomas G
2002-11-15
We show how methods of continuum perturbation theory can be used to simplify perturbative lattice calculations. We use the technique of asymptotic expansions to expand lattice loop integrals around the continuum limit. After the expansion, all nontrivial dependence on momenta and masses is encoded in continuum loop integrals and the only genuine lattice integrals left are tadpole integrals. Using integration-by-parts relations all of these can be expressed in terms of a small number of master integrals. Four master integrals are needed for bosonic one loop integrals, sixteen in QCD with Wilson or staggered fermions.
A lattice model for data display
NASA Technical Reports Server (NTRS)
Hibbard, William L.; Dyer, Charles R.; Paul, Brian E.
1994-01-01
In order to develop a foundation for visualization, we develop lattice models for data objects and displays that focus on the fact that data objects are approximations to mathematical objects and real displays are approximations to ideal displays. These lattice models give us a way to quantize the information content of data and displays and to define conditions on the visualization mappings from data to displays. Mappings satisfy these conditions if and only if they are lattice isomorphisms. We show how to apply this result to scientific data and display models, and discuss how it might be applied to recursively defined data types appropriate for complex information processing.
Entropic lattice Boltzmann model for compressible flows
NASA Astrophysics Data System (ADS)
Frapolli, N.; Chikatamarla, S. S.; Karlin, I. V.
2015-12-01
We present a lattice Boltzmann model (LBM) that covers the entire range of fluid flows, from low Mach weakly compressible to transonic and supersonic flows. One of the most restrictive limitations of the lattice Boltzmann method, the low Mach number limit, is overcome here by three fundamental changes to the LBM scheme: use of an appropriately chosen multispeed lattice, accurate evaluation of the equilibrium, and the entropic relaxation for the collision. The range of applications is demonstrated through the simulation of a bow shock in front of an airfoil and the simulation of decaying compressible turbulence with shocklets.
Application of model search to lattice theory.
Rose, M.; Wilkinson, K.; Mathematics and Computer Science
2001-08-01
We have used the first-order model-searching programs MACE and SEM to study various problems in lattice theory. First, we present a case study in which the two programs are used to examine the differences between the stages along the way from lattice theory to Boolean algebra. Second, we answer several questions posed by Norman Megill and Mladen Pavicic on ortholattices and orthomodular lattices. The questions from Megill and Pavicic arose in their study of quantum logics, which are being investigated in connection with proposed computing devices based on quantum mechanics. Previous questions of a similar nature were answered by McCune and MACE in [2].
XXIVth International Symposium on Lattice Field Theory
NASA Astrophysics Data System (ADS)
2006-12-01
Lattice 2006, the XXIV International Symposium on Lattice Field Theory, was held from July 23-28, 2006 at the Starr Pass Hotel near Tucson, Arizona, USA, hosted by the University of Arizona Physics Department. The scientific program contained 25 plenary session talks and 193 parallel session contributions (talks and posters). Topics in lattice QCD included: hadron spectroscopy; hadronic interactions and structure; algorithms, machines, and networks; chiral symmetry; QCD confinement and topology; quark masses, gauge couplings, and renormalization; electroweak decays and mixing; high temperature and density; and theoretical developments. Topics beyond QCD included large Nc, Higgs, SUSY, gravity, and strings.
NASA Astrophysics Data System (ADS)
Tsutaoka, Takanori; Tokunaga, Tomohito; Umeda, Takashi; Maehara, Toshinobu
2014-09-01
Demonstration of the diffraction patterns from the two-dimensional Bravais lattice has been studied by use of the two single line lattice grating sheets and a laser pointer. A variable two-dimensional lattice grating was prepared using two grating sheets which are closely attached to each other. The five types of two-dimensional Bravais lattices can be produced by adjusting the relative angle between two single line lattices. The light diffraction patterns from the two-dimensional Bravais lattices indicate the reciprocal lattices of these basic two-dimensional lattice structures.
NBS LATTICE: A program to analyze lattice relationships, version of summer, 1985
NASA Astrophysics Data System (ADS)
Himes, V. L.; Mighell, A. D.
1985-12-01
A FORTRAN program to analyze lattice relationships has been written and is available for distribution by the NBS Crystal Data Center. The present version of NBS *LATTICE performs several functions including: (1) the characterization and identification of unknown materials using lattice-formula matching techniques; (2) the calculation of the reduced cell of the lattice, and the calculation and reduction of specified derivative supercells and/or subcells (i.e., this program function calculates the standard cells which are useful in the determination of metric lattice symmetry in finding a matrix relating two unit cells, etc.); (3) unit cell transformations; and (4) matrix inversions. It is planned to incorporate additional functions in forthcoming versions of this program. Among others, these functions will include a matrix method to determine metric lattice symmetry and a technique to find a transformation matrix relating any two unit cells.
Bishop, R. F.; Li, P. H. Y.
2011-04-15
An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1/2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.
NASA Astrophysics Data System (ADS)
Bishop, R. F.; Li, P. H. Y.
2011-04-01
An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1)/(2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.
Analysis of quantum spin models on hyperbolic lattices and Bethe lattice
NASA Astrophysics Data System (ADS)
Daniška, Michal; Gendiar, Andrej
2016-04-01
The quantum XY, Heisenberg, and transverse field Ising models on hyperbolic lattices are studied by means of the tensor product variational formulation algorithm. The lattices are constructed by tessellation of congruent polygons with coordination number equal to four. The calculated ground-state energies of the XY and Heisenberg models and the phase transition magnetic field of the Ising model on the series of lattices are used to estimate the corresponding quantities of the respective models on the Bethe lattice. The hyperbolic lattice geometry induces mean-field-like behavior of the models. The ambition to obtain results on the non-Euclidean lattice geometries has been motivated by theoretical studies of the anti-de Sitter/conformal field theory correspondence.
Lattice Waves, Spin Waves, and Neutron Scattering
DOE R&D Accomplishments Database
Brockhouse, Bertram N.
1962-03-01
Use of neutron inelastic scattering to study the forces between atoms in solids is treated. One-phonon processes and lattice vibrations are discussed, and experiments that verified the existence of the quantum of lattice vibrations, the phonon, are reviewed. Dispersion curves, phonon frequencies and absorption, and models for dispersion calculations are discussed. Experiments on the crystal dynamics of metals are examined. Dispersion curves are presented and analyzed; theory of lattice dynamics is considered; effects of Fermi surfaces on dispersion curves; electron-phonon interactions, electronic structure influence on lattice vibrations, and phonon lifetimes are explored. The dispersion relation of spin waves in crystals and experiments in which dispersion curves for spin waves in Co-Fe alloy and magnons in magnetite were obtained and the reality of the magnon was demonstrated are discussed. (D.C.W)
Parton distributions from lattice QCD: an update
Detmold, W; Melnitchouk, W; Thomas, A W
2004-04-01
We review the extraction of parton distributions from their moments calculated in lattice QCD, focusing in particular on their extrapolation to the physical region. As examples, we consider both the unpolarized and polarized isovector parton distributions of the nucleon.
Optical vortex array in spatially varying lattice
NASA Astrophysics Data System (ADS)
Kapoor, Amit; Kumar, Manish; Senthilkumaran, P.; Joseph, Joby
2016-04-01
We present an experimental method based on a modified multiple beam interference approach to generate an optical vortex array arranged in a spatially varying lattice. This method involves two steps which are: numerical synthesis of a consistent phase mask by using two-dimensional integrated phase gradient calculations and experimental implementation of produced phase mask by utilizing a phase only spatial light modulator in an optical 4f Fourier filtering setup. This method enables an independent variation of the orientation and period of the vortex lattice. As working examples, we provide the experimental demonstration of various spatially variant optical vortex lattices. We further confirm the existence of optical vortices by formation of fork fringes. Such lattices may find applications in size dependent trapping, sorting, manipulation and photonic crystals.
Colloquium: Physics of optical lattice clocks
Derevianko, Andrei; Katori, Hidetoshi
2011-04-01
Recently invented and demonstrated optical lattice clocks hold great promise for improving the precision of modern time keeping. These clocks aim at the 10{sup -18} fractional accuracy, which translates into a clock that would neither lose nor gain a fraction of a second over an estimated age of the Universe. In these clocks, millions of atoms are trapped and interrogated simultaneously, dramatically improving clock stability. Here the principles of operation of these clocks are discussed and, in particular, a novel concept of magic trapping of atoms in optical lattices. Recently proposed microwave lattice clocks are also highlights and several applications that employ the optical lattice clocks as a platform for precision measurements and quantum information processing.
Ballistic Transport in Graphene Antidot Lattices.
Sandner, Andreas; Preis, Tobias; Schell, Christian; Giudici, Paula; Watanabe, Kenji; Taniguchi, Takashi; Weiss, Dieter; Eroms, Jonathan
2015-12-01
The bulk carrier mobility in graphene was shown to be enhanced in graphene-boron nitride heterostructures. However, nanopatterning graphene can add extra damage and drastically degrade the intrinsic properties by edge disorder. Here we show that graphene embedded into a heterostructure with hexagonal boron nitride (hBN) on both sides is protected during a nanopatterning step. In this way, we can prepare graphene-based antidot lattices where the high mobility is preserved. We report magnetotransport experiments in those antidot lattices with lattice periods down to 50 nm. We observe pronounced commensurability features stemming from ballistic orbits around one or several antidots. Due to the short lattice period in our samples, we can also explore the boundary between the classical and the quantum transport regime, as the Fermi wavelength of the electrons approaches the smallest length scale of the artificial potential. PMID:26598218
Nondestructive imaging of an ultracold lattice gas
NASA Astrophysics Data System (ADS)
Patil, Y. S.; Chakram, S.; Aycock, L. M.; Vengalattore, M.
2014-09-01
We demonstrate the nondestructive imaging of a lattice gas of ultracold bosons. Atomic fluorescence is induced in the simultaneous presence of degenerate Raman sideband cooling. The combined influence of these processes controllably cycles an atom between a dark state and a fluorescing state while eliminating heating and loss. Through spatially resolved sideband spectroscopy following the imaging sequence, we demonstrate the efficacy of this imaging technique in various regimes of lattice depth and fluorescence acquisition rate. Our work provides an important extension of quantum gas imaging to the nondestructive detection, control, and manipulation of atoms in optical lattices. In addition, our technique can also be extended to atomic species that are less amenable to molasses-based lattice imaging.
Lattice engineering through nanoparticle-DNA frameworks.
Tian, Ye; Zhang, Yugang; Wang, Tong; Xin, Huolin L; Li, Huilin; Gang, Oleg
2016-06-01
Advances in self-assembly over the past decade have demonstrated that nano- and microscale particles can be organized into a large diversity of ordered three-dimensional (3D) lattices. However, the ability to generate different desired lattice types from the same set of particles remains challenging. Here, we show that nanoparticles can be assembled into crystalline and open 3D frameworks by connecting them through designed DNA-based polyhedral frames. The geometrical shapes of the frames, combined with the DNA-assisted binding properties of their vertices, facilitate the well-defined topological connections between particles in accordance with frame geometry. With this strategy, different crystallographic lattices using the same particles can be assembled by introduction of the corresponding DNA polyhedral frames. This approach should facilitate the rational assembly of nanoscale lattices through the design of the unit cell. PMID:26901516
Random sequential adsorption on imprecise lattice.
Privman, Vladimir; Yan, Han
2016-06-28
We report a surprising result, established by numerical simulations and analytical arguments for a one-dimensional lattice model of random sequential adsorption, that even an arbitrarily small imprecision in the lattice-site localization changes the convergence to jamming from fast, exponential, to slow, power-law, with, for some parameter values, a discontinuous jump in the jamming coverage value. This finding has implications for irreversible deposition on patterned substrates with pre-made landing sites for particle attachment. We also consider a general problem of the particle (depositing object) size not an exact multiple of the lattice spacing, and the lattice sites themselves imprecise, broadened into allowed-deposition intervals. Regions of exponential vs. power-law convergence to jamming are identified, and certain conclusions regarding the jamming coverage are argued for analytically and confirmed numerically. PMID:27369530
Anyonization of lattice Chern-Simons theory
Eliezer, D.; Semenoff, G.W. )
1992-07-01
The authors formulate Hamiltonian lattice Chern-Simons theory which has the property that the Chern-Simons gauge fields of the theory can be eliminated by making matter fields multivalued operators with anyonic statistics. They prove that, when the statistics parameter is an odd integer so that the anyons are bosons, the ground state, which consists of a condensate of bound pairs of flux tubes and fermions, breaks phase invariance. The ensuing long-range order implies that the system is an unconventional superfluid. They formulate a condition which may be useful as a numerical signal for symmetry breaking in the ground state for any statistics parameter. They also discuss an exotic lattice Chern-Simons theory, which makes explicit the relation of anyons to framed knot invariants. They discuss various lattice representations of the Chern-Simons term and find the unique local lattice Chern-Simon term with the appropriate naive continuum limit, which permits anyonization.
Camera placement in integer lattices (extended abstract)
NASA Astrophysics Data System (ADS)
Pocchiola, Michel; Kranakis, Evangelos
1990-09-01
Techniques for studying an art gallery problem (the camera placement problem) in the infinite lattice (L sup d) of d tuples of integers are considered. A lattice point A is visible from a camera C positioned at a vertex of (L sup d) if A does not equal C and if the line segment joining A and C crosses no other lattice vertex. By using a combination of probabilistic, combinatorial optimization and algorithmic techniques the position they must occupy in the lattice (L sup d) in the order to maximize their visibility can be determined in polynomial time, for any given number s less than or equal to (5 sup d) of cameras. This improves previous results for s less than or equal to (3 sup d).
Strange Baryon Physics in Full Lattice QCD
Huey-Wen Lin
2007-11-01
Strange baryon spectra and form factors are key probes to study excited nuclear matter. The use of lattice QCD allows us to test the strength of the Standard Model by calculating strange baryon quantities from first principles.
Recent lattice QCD results on nucleon structure
Konstantinos Orginos
2006-07-01
I review recent developments in lattice calculations of nucleon structure. In particular, I cover the calculations of nucleon matrix elements related to generalized parton distribution functions, structure functions and form factors.
Regge calculus models of closed lattice universes
NASA Astrophysics Data System (ADS)
Liu, Rex G.; Williams, Ruth M.
2016-01-01
This paper examines the behavior of closed "lattice universes" wherein masses are distributed in a regular lattice on the Cauchy surfaces of closed vacuum universes. Such universes are approximated using a form of Regge calculus originally developed by Collins and Williams to model closed Friedmann-Lemaître-Robertson-Walker universes. We consider two types of lattice universes, one where all masses are identical to each other and another where one mass gets perturbed in magnitude. In the unperturbed universe, we consider the possible arrangements of the masses in the Regge Cauchy surfaces and demonstrate that the model will only be stable if each mass lies within some spherical region of convergence. We also briefly discuss the existence of Regge models that are dual to the ones we have considered. We then model a perturbed lattice universe and demonstrate that the model's evolution is well behaved, with the expansion increasing in magnitude as the perturbation is increased.
Visualization of 3D optical lattices
NASA Astrophysics Data System (ADS)
Lee, Hoseong; Clemens, James
2016-05-01
We describe the visualization of 3D optical lattices based on Sisyphus cooling implemented with open source software. We plot the adiabatic light shift potentials found by diagonalizing the effective Hamiltonian for the light shift operator. Our program incorporates a variety of atomic ground state configurations with total angular momentum ranging from j = 1 / 2 to j = 4 and a variety of laser beam configurations including the two-beam lin ⊥ lin configuration, the four-beam umbrella configuration, and four beams propagating in two orthogonal planes. In addition to visualizing the lattice the program also evaluates lattice parameters such as the oscillation frequency for atoms trapped deep in the wells. The program is intended to help guide experimental implementations of optical lattices.
Persistent superconductor currents in holographic lattices.
Iizuka, Norihiro; Ishibashi, Akihiro; Maeda, Kengo
2014-07-01
We consider a persistent superconductor current along the direction with no translational symmetry in a holographic gravity model. Incorporating a lattice structure into the model, we numerically construct novel solutions of hairy charged stationary black branes with momentum or rotation along the latticed direction. The lattice structure prevents the horizon from rotating, and the total momentum is only carried by matter fields outside the black brane horizon. This is consistent with the black hole rigidity theorem, and it suggests that in dual field theory with lattices, superconductor currents are made up of "composite" fields, rather than "fractionalized" degrees of freedom. We also show that our solutions are consistent with the superfluid hydrodynamics. PMID:25032917
Lattice engineering through nanoparticle-DNA frameworks
NASA Astrophysics Data System (ADS)
Tian, Ye; Zhang, Yugang; Wang, Tong; Xin, Huolin L.; Li, Huilin; Gang, Oleg
2016-06-01
Advances in self-assembly over the past decade have demonstrated that nano- and microscale particles can be organized into a large diversity of ordered three-dimensional (3D) lattices. However, the ability to generate different desired lattice types from the same set of particles remains challenging. Here, we show that nanoparticles can be assembled into crystalline and open 3D frameworks by connecting them through designed DNA-based polyhedral frames. The geometrical shapes of the frames, combined with the DNA-assisted binding properties of their vertices, facilitate the well-defined topological connections between particles in accordance with frame geometry. With this strategy, different crystallographic lattices using the same particles can be assembled by introduction of the corresponding DNA polyhedral frames. This approach should facilitate the rational assembly of nanoscale lattices through the design of the unit cell.
A multivariate CAR model for mismatched lattices.
Porter, Aaron T; Oleson, Jacob J
2014-10-01
In this paper, we develop a multivariate Gaussian conditional autoregressive model for use on mismatched lattices. Most current multivariate CAR models are designed for each multivariate outcome to utilize the same lattice structure. In many applications, a change of basis will allow different lattices to be utilized, but this is not always the case, because a change of basis is not always desirable or even possible. Our multivariate CAR model allows each outcome to have a different neighborhood structure which can utilize different lattices for each structure. The model is applied in two real data analysis. The first is a Bayesian learning example in mapping the 2006 Iowa Mumps epidemic, which demonstrates the importance of utilizing multiple channels of infection flow in mapping infectious diseases. The second is a multivariate analysis of poverty levels and educational attainment in the American Community Survey. PMID:25457598
Stability analysis of lattice Boltzmann methods
Sterling, J.D.; Chen, Shiyi
1996-01-01
The lattice Boltzmann equation describes the evolution of the velocity distribution function on a lattice in a manner that macroscopic fluid dynamical behavior is recovered. Although the equation is a derivative of lattice gas automata, it may be interpreted as a Lagrangian finite-difference method for the numerical simulation of the discrete-velocity Boltzmann equation that makes use of a BGK collision operator. As a result, it is not surprising that numericaI instability of lattice Boltzmann methods have been frequently encountered by researchers. We present an analysis of the stability of perturbations of the particle populations linearized about equilibrium values corresponding to a constant-density uniform mean flow. The linear stability depends on the following parameters: the distribution of the mass at a site between the different discrete speeds, the BGK relaxation time, the mean velocity, and the wave-number of the perturbations. This parameter space is too large to compute the complete stability characteristics. We report some stability results for a subset of the parameter space for a 7-velocity hexagonal lattice, a 9-velocity square lattice, and a 15-velocity cubic lattice. Results common to all three lattices are (1) the BGK relaxation time {tau} must be greater than 1/2 corresponding to positive shear viscosity, (2) there exists a maximum stable mean velocity for fixed values of theother parameters, and (3) as {tau} is increased from 1/2 the maximum stable velocity increases monotonically until some fixed velocity is reached which does not change for larger {tau}.
Lattice and Phase Diagram in QCD
Lombardo, Maria Paola
2008-10-13
Model calculations have produced a number of very interesting expectations for the QCD Phase Diagram, and the task of a lattice calculations is to put these studies on a quantitative grounds. I will give an overview of the current status of the lattice analysis of the QCD phase diagram, from the quantitative results of mature calculations at zero and small baryochemical potential, to the exploratory studies of the colder, denser phase.
Building the RHIC tracking lattice model
Luo, Y.; Fischer, W.; Tepikian, S.
2010-01-27
In this note we outline the procedure to build a realistic lattice model for the RHIC beam-beam tracking simulation. We will install multipole field errors in the arc main dipoles, arc main quadrupols and interaction region magnets (DX, D0, and triplets) and introduce a residual closed orbit, tune ripples, and physical apertures in the tracking lattice model. Nonlinearities such as local IR multipoles, second order chromaticies and third order resonance driving terms are also corrected before tracking.
Generalized Parton Distributions from Lattice QCD
Orginos, Konstantinos
2007-10-01
I review recent results on moments of Generalized Parton Distribution functions (GPDs) from Lattice QCD. In particular, I discuss the methodology of lattice calculations, and how various systematic errors arising in these calculations are controlled. I conclude with an overview of the roadmap towards precision non-perturbative determination of moments of GPDs, and discuss the potential impact to the extraction of GPDs form experiment.
The optical potential on the lattice
Agadjanov, Dimitri; Doring, Michael; Mai, Maxim; MeiBner, Ulf -G.; Rusetsky, Akaki
2016-06-08
The extraction of hadron-hadron scattering parameters from lattice data by using the Luscher approach becomes increasingly complicated in the presence of inelastic channels. We propose a method for the direct extraction of the complex hadron-hadron optical potential on the lattice, which does not require the use of the multi-channel Luscher formalism. Furthermore, this method is applicable without modifications if some inelastic channels contain three or more particles.
Lattice vibrations in lead bromide and chloride
NASA Astrophysics Data System (ADS)
Carabatos-Nédelec, C.; Bréhat, F.; Wyncke, B.
Lead bromide and lead chloride lattice dynamics studies by polarized IR reflectivity and Raman scattering are reported at room temperature and at 10 K. Reflectivity spectra from 20 to 300 cm -1 have been fitted with a model of the factorized form of the dielectric function. The lattice modes frequencies, damping factors and oscillators strengths are given, as well as the effective charges of the polar modes. The study concludes the ionic character of the compounds.
Current and lattice matched tandem solar cell
Olson, Jerry M.
1987-01-01
A multijunction (cascade) tandem photovoltaic solar cell device is fabricated of a Ga.sub.x In.sub.1-x P (0.505.ltoreq.X.ltoreq.0.515) top cell semiconductor lattice matched to a GaAs bottom cell semiconductor at a low-resistance heterojunction, preferably a p+/n+ heterojunction between the cells. The top and bottom cells are both lattice matched and current matched for high efficiency solar radiation conversion to electrical energy.
Vague Congruences and Quotient Lattice Implication Algebras
Qin, Xiaoyan; Xu, Yang
2014-01-01
The aim of this paper is to further develop the congruence theory on lattice implication algebras. Firstly, we introduce the notions of vague similarity relations based on vague relations and vague congruence relations. Secondly, the equivalent characterizations of vague congruence relations are investigated. Thirdly, the relation between the set of vague filters and the set of vague congruences is studied. Finally, we construct a new lattice implication algebra induced by a vague congruence, and the homomorphism theorem is given. PMID:25133207
Plasmonic lattice solitons in metallic nanowire materials
NASA Astrophysics Data System (ADS)
Swami, O. P.; Kumar, Vijendra; Nagar, A. K.
2016-05-01
In this paper, we demonstrate theoretically that the plasmonic lattice solitons (PLSs) are formed in array of metallic nanowires embedded in Kerr-type material. The strong nonlinearity at metal surface, combined with the tight confinement of the guiding modes of the metallic nanowires, provide the main physical mechanism for balancing the creation of plasmonic lattice solitons and wave diffraction. We show that the PLSs are satisfied in a verity of plasmonic systems, which have important applications in nanophotonics and subwavelength optics.
Lattice Boltzmann approach for complex nonequilibrium flows.
Montessori, A; Prestininzi, P; La Rocca, M; Succi, S
2015-10-01
We present a lattice Boltzmann realization of Grad's extended hydrodynamic approach to nonequilibrium flows. This is achieved by using higher-order isotropic lattices coupled with a higher-order regularization procedure. The method is assessed for flow across parallel plates and three-dimensional flows in porous media, showing excellent agreement of the mass flow with analytical and numerical solutions of the Boltzmann equation across the full range of Knudsen numbers, from the hydrodynamic regime to ballistic motion. PMID:26565365
New directions for quantum lattice gases
NASA Astrophysics Data System (ADS)
Love, Peter
2010-03-01
Quantum Lattice Gas Automata are an extension of classical Lattice Gas Automata with the added constraints of linearity and unitary evolution. They were defined in the late 1990s by Meyer, and Boghosian and Taylor. We present a unified version of these models and study them from the point of view of the quantum simulation of problems of quantum dynamics of practical interest including chemical reactive scattering.
Lattice QCD and the Jefferson Laboratory Program
Jozef Dudek, Robert Edwards, David Richards, Konstantinos Orginos
2011-06-01
Lattice gauge theory provides our only means of performing \\textit{ab initio} calculations in the non-perturbative regime. It has thus become an increasing important component of the Jefferson Laboratory physics program. In this paper, we describe the contributions of lattice QCD to our understanding of hadronic and nuclear physics, focusing on the structure of hadrons, the calculation of the spectrum and properties of resonances, and finally on deriving an understanding of the QCD origin of nuclear forces.
Topological phases: An expedition off lattice
Freedman, Michael H.; Gamper, Lukas; Gils, Charlotte; Isakov, Sergei V.; Trebst, Simon; Troyer, Matthias
2011-08-15
Highlights: > Models of topological phases where the lattice topology is a dynamical variable. > We discuss off-lattice hazards that destroy topological protection. > The Cheeger constant yields upper bound to the energy of excited states. > Baby universes meet condensed matter physics. > We study the graph Laplacian of loop gases and string nets on fluctuating lattices. - Abstract: Motivated by the goal to give the simplest possible microscopic foundation for a broad class of topological phases, we study quantum mechanical lattice models where the topology of the lattice is one of the dynamical variables. However, a fluctuating geometry can remove the separation between the system size and the range of local interactions, which is important for topological protection and ultimately the stability of a topological phase. In particular, it can open the door to a pathology, which has been studied in the context of quantum gravity and goes by the name of 'baby universe', here we discuss three distinct approaches to suppressing these pathological fluctuations. We complement this discussion by applying Cheeger's theory relating the geometry of manifolds to their vibrational modes to study the spectra of Hamiltonians. In particular, we present a detailed study of the statistical properties of loop gas and string net models on fluctuating lattices, both analytically and numerically.
Excitations of quantum gases in optical lattices
NASA Astrophysics Data System (ADS)
Yesilada, Emek
This thesis describes experiments that studied the excitations of an ultra-cold atomic Rb gas in an optical lattice using Bragg spectroscopy. A Bose-Einstein condensate (BEC) of 87Rb was formed in a cloverleaf trap. An optical lattice of cubic symmetry, formed by the interference of six laser beams, was superimposed on the Rb BEC and turned on adiabatically. Such a system is well described by the Bose-Hubbard model, which predicts a quantum phase transition from a superfluid to a Mott insulator state at a critical lattice depth. In the first experiment, we studied the superfluid regime. The superfluid admits sound waves as phonon excitations. In two photon Bragg spectroscopy two laser beams intersecting at angle on the condensate create such excitations. The excitation spectrum of BEC was measured in a three dimensional optical lattice as a function of lattice strength. In the second experiment we studied the excitation spectrum of the Mott insulator. The lowest energy excitations in such a system are particle-hole excitations. These correspond to the hopping of atoms from one lattice site to another. The insulating phase is characterized by a gap in the excitation spectrum and we measured this particle-hole gap by Bragg spectroscopy. The precise nature of our measurement allowed us to study the opening of the excitation gap that has previously eluded experimental verification.
Lattice calculation of nonleptonic charm decays
Simone, J.N.
1991-11-01
The decays of charmed mesons into two body nonleptonic final states are investigated. Weak interaction amplitudes of interest in these decays are extracted from lattice four-point correlation functions using a effective weak Hamiltonian including effects to order G{sub f} in the weak interactions yet containing effects to all orders in the strong interactions. The lattice calculation allows a quantitative examination of non-spectator processes in charm decays helping to elucidate the role of effects such as color coherence, final state interactions and the importance of the so called weak annihilation process. For D {yields} K{pi}, we find that the non-spectator weak annihilation diagram is not small, and we interpret this as evidence for large final state interactions. Moreover, there is indications of a resonance in the isospin {1/2} channel to which the weak annihilation process contributes exclusively. Findings from the lattice calculation are compared to results from the continuum vacuum saturation approximation and amplitudes are examined within the framework of the 1/N expansion. Factorization and the vacuum saturation approximation are tested for lattice amplitudes by comparing amplitudes extracted from lattice four-point functions with the same amplitude extracted from products of two-point and three-point lattice correlation functions arising out of factorization and vacuum saturation.
Some Poisson structures and Lax equations associated with the Toeplitz lattice and the Schur lattice
NASA Astrophysics Data System (ADS)
Lemarie, Caroline
2016-01-01
The Toeplitz lattice is a Hamiltonian system whose Poisson structure is known. In this paper, we unveil the origins of this Poisson structure and derive from it the associated Lax equations for this lattice. We first construct a Poisson subvariety H n of GL n (C), which we view as a real or complex Poisson-Lie group whose Poisson structure comes from a quadratic R-bracket on gl n (C) for a fixed R-matrix. The existence of Hamiltonians, associated to the Toeplitz lattice for the Poisson structure on H n , combined with the properties of the quadratic R-bracket allow us to give explicit formulas for the Lax equation. Then we derive from it the integrability in the sense of Liouville of the Toeplitz lattice. When we view the lattice as being defined over R, we can construct a Poisson subvariety H n τ of U n which is itself a Poisson-Dirac subvariety of GL n R (C). We then construct a Hamiltonian for the Poisson structure induced on H n τ , corresponding to another system which derives from the Toeplitz lattice the modified Schur lattice. Thanks to the properties of Poisson-Dirac subvarieties, we give an explicit Lax equation for the new system and derive from it a Lax equation for the Schur lattice. We also deduce the integrability in the sense of Liouville of the modified Schur lattice.
He, Xiaoyi; Lou, Li-Shi Lou, Li-Shi
1997-12-01
In this paper, the lattice Boltzmann equation is directly derived from the Boltzmann equation. It is shown that the lattice Boltzmann equation is a special discretized form of the Boltzmann equation. Various approximations for the discretization of the Boltzmann equation in both time and phase space are discussed in detail. A general procedure to derive the lattice Boltzmann model from the continuous Boltzmann equation is demonstrated explicitly. The lattice Boltzmann models derived include the two-dimensional 6-bit, 7-bit, and 9-bit, and three-dimensional 27-bit models. {copyright} {ital 1997} {ital The American Physical Society}
Spin-Lattice-Coupled Order in Heisenberg Antiferromagnets on the Pyrochlore Lattice
NASA Astrophysics Data System (ADS)
Aoyama, Kazushi; Kawamura, Hikaru
2016-06-01
Effects of local lattice distortions on the spin ordering are investigated for the antiferromagnetic classical Heisenberg model on the pyrochlore lattice. It is found by Monte Carlo simulations that the spin-lattice coupling (SLC) originating from site phonons induces a first-order transition into two different types of collinear magnetic ordered states. The state realized at the stronger SLC is cubic symmetric characterized by the magnetic (1/2 ,1/2 ,1/2 ) Bragg peaks, while that at the weaker SLC is tetragonal symmetric characterized by the (1,1,0) ones, each accompanied by the commensurate local lattice distortions. Experimental implications to chromium spinels are discussed.
NASA Astrophysics Data System (ADS)
Lin, Zhibin; Johnson, Robert A.; Zhigilei, Leonid V.
2008-06-01
The generation of crystal defects in a Cr target irradiated by a short, 200 fs, laser pulse is investigated in computer simulations performed with a computational model that combines the classical molecular dynamics method with a continuum description of the laser excitation of conduction band electrons, electron-phonon coupling, and electron heat conduction. Interatomic interactions are described by the embedded atom method (EAM) potential with a parametrization designed for Cr. The potential is tested by comparing the properties of the EAM Cr material with experimental data and predictions of density functional theory calculations. The simulations are performed at laser fluences close to the threshold for surface melting. Fast temperature variation and strong thermoelastic stresses produced by the laser pulse are causing surface melting and epitaxial resolidification, transient appearance of a high density of stacking faults along the {110} planes, and generation of a large number of point defects (vacancies and self-interstitials). The stacking faults appear as a result of internal shifts in the crystal undergoing a rapid uniaxial expansion in the direction normal to the irradiated surface. The stacking faults are unstable and disappear shortly after the laser-induced tensile stress wave leaves the surface region of the target. Thermally activated generation of vacancy-interstitial pairs during the initial temperature spike and quick escape of highly mobile self-interstitials to the melting front or the free surface of the target, along with the formation of vacancies at the solid-liquid interface during the fast resolidification process, result in a high density of vacancies, on the order of 10-3 per lattice site, created in the surface region of the target. The strong supersaturation of vacancies can be related to the incubation effect in multipulse laser ablation/damage and should play an important role in mixing/alloying of multicomponent or composite
Duan, H; Hudson, S D; Ungar, G; Holerca, M N; Percec, V
2001-10-01
Transmission electron microscopy (TEM), electron diffraction (ED), and electron density maps (EDM) experiments were carried out on a poly[N-[3,4,5-tris(n-dodecan-1-yloxy)benzoyl]ethyleneimine] [poly[(3,4,5)12G1-Oxz
Strong dynamics and lattice gauge theory
NASA Astrophysics Data System (ADS)
Schaich, David
In this dissertation I use lattice gauge theory to study models of electroweak symmetry breaking that involve new strong dynamics. Electroweak symmetry breaking (EWSB) is the process by which elementary particles acquire mass. First proposed in the 1960s, this process has been clearly established by experiments, and can now be considered a law of nature. However, the physics underlying EWSB is still unknown, and understanding it remains a central challenge in particle physics today. A natural possibility is that EWSB is driven by the dynamics of some new, strongly-interacting force. Strong interactions invalidate the standard analytical approach of perturbation theory, making these models difficult to study. Lattice gauge theory is the premier method for obtaining quantitatively-reliable, nonperturbative predictions from strongly-interacting theories. In this approach, we replace spacetime by a regular, finite grid of discrete sites connected by links. The fields and interactions described by the theory are likewise discretized, and defined on the lattice so that we recover the original theory in continuous spacetime on an infinitely large lattice with sites infinitesimally close together. The finite number of degrees of freedom in the discretized system lets us simulate the lattice theory using high-performance computing. Lattice gauge theory has long been applied to quantum chromodynamics, the theory of strong nuclear interactions. Using lattice gauge theory to study dynamical EWSB, as I do in this dissertation, is a new and exciting application of these methods. Of particular interest is non-perturbative lattice calculation of the electroweak S parameter. Experimentally S ≈ -0.15(10), which tightly constrains dynamical EWSB. On the lattice, I extract S from the momentum-dependence of vector and axial-vector current correlators. I created and applied computer programs to calculate these correlators and analyze them to determine S. I also calculated the masses
Titanium-silicon carbide composite lattice structures
NASA Astrophysics Data System (ADS)
Moongkhamklang, Pimsiree
Sandwich panel structures with stiff, strong face sheets and lightweight cellular cores are widely used for weight sensitive, bending dominated loading applications. The flexural stiffness and strength of a sandwich panel is determined by the stiffness, strength, thickness, and separation of the face sheets, and by the compressive and shear stiffness and strength of the cellular core. Panel performance can be therefore optimized using cores with high specific stiffness and strength. The specific stiffness and strength of all cellular materials depends upon the specific elastic modulus and strength of the material used to make the structure. The stiffest and strongest cores for ambient temperature applications utilize carbon fiber reinforced polymer (CFRP) honeycombs and lattice structures. Few options exist for lightweight sandwich panels intended for high temperature uses. High temperature alloys such as Ti-6A1-4V can be applied to SiC monofilaments to create very high specific modulus and strength fibers. These are interesting candidates for the cores of elevated temperature sandwich structures such as the skins of hypersonic vehicles. This dissertation explores the potential of sandwich panel concepts that utilize millimeter scale titanium matrix composite (TMC) lattice structures. A method has been developed for fabricating millimeter cell size cellular lattice structures with the square or diamond collinear truss topologies from 240 mum diameter Ti-6A1-4V coated SiC monofilaments (TMC monofilaments). Lattices with relative densities in the range 10% to 20% were manufactured and tested in compression and shear. Given the very high compressive strength of the TMC monofilaments, the compressive strengths of both the square and diamond lattices were dominated by elastic buckling of the constituent struts. However, under shear loading, some of the constituent struts of the lattices are subjected to tensile stresses and failure is then set by tensile failure of the
Quantum magnetism on kagome lattice
NASA Astrophysics Data System (ADS)
Hao, Zhihao
The spin 1/2 Heisenberg antiferromagnet on kagome (a planar lattice of corner sharing triangles) is one of the most celebrated models of a strongly correlated system. Despite intensive studies, the physics of its ground state and excitations remains unsettled. Recently, researchers successfully synthesized and characterized several new materials described by this model. It is hoped that the longstanding problem can be finally resolved through combined efforts of experimentalists, material scientists and theorists. In this thesis, we present a physical picture of the low energy physics of kagome. We demonstrate that there are N/3 fermionic particles on a kagome of N sites. The motion of these particles is strongly constrained. They are bound into small bosonic states by strong pair-wise attractions. The "antiparticle" also exists and a particle-antiparticle pair can be created at energy cost 0.218J. Low energy spin 1 excitations correspond to breaking a bound state into two free particles at energy cost 0.06J. This is the physical mechanism of the kagome spin gap. Our physical picture finds several applications. The dynamical structure factor of pair-breaking processes on kagome is computed. We assume the bound states are independent thanks to their small sizes. The result agrees well with the recent inelastic neutron scattering measurement conducted on herbertsmithite, a kagome antiferromagnet. In the second application, we study the effect of Dzyaloshinskii-Moriya (DM) interaction. DM interaction is important for low energy physics on kagome since the ground state of the dominate exchange interaction is highly degenerated. Through analytical and numerical arguments, it is determined that the vacuum become unstable to creation of particle-antiparticle pairs at critical strength D of DM interaction on the sawtooth chain, a chain of corner sharing triangles. We speculate that the mechanism is behind the numerically observed quantum phase transition at finite D on
The Spectrum and Laplacian Spectrum of the Dice Lattice
NASA Astrophysics Data System (ADS)
Li, Shuli; Yan, Weigen; Tian, Tao
2016-05-01
The dice lattice is the dual lattice of kagomé lattice. Many physical properties on the dice lattice have been studied by physicists, such as Ising model, Glassy dynamics of Josephson arrays, and Lattice Green's function. In this paper, we derive the spectrum and Laplacian spectrum of the dice lattice with toroidal boundary condition. In addition, we apply our results to obtain the formulae of the number of spanning trees, the Kirchhoff index, and the energy of the dice lattice with toroidal boundary condition.
The Spectrum and Laplacian Spectrum of the Dice Lattice
NASA Astrophysics Data System (ADS)
Li, Shuli; Yan, Weigen; Tian, Tao
2016-07-01
The dice lattice is the dual lattice of kagomé lattice. Many physical properties on the dice lattice have been studied by physicists, such as Ising model, Glassy dynamics of Josephson arrays, and Lattice Green's function. In this paper, we derive the spectrum and Laplacian spectrum of the dice lattice with toroidal boundary condition. In addition, we apply our results to obtain the formulae of the number of spanning trees, the Kirchhoff index, and the energy of the dice lattice with toroidal boundary condition.
Holographic Fermi liquids in a spontaneously generated lattice
NASA Astrophysics Data System (ADS)
Alsup, James; Papantonopoulos, Eleftherios; Siopsis, George; Yeter, Kubra
2016-05-01
We discuss fermions in a spontaneously generated holographic lattice background. The lattice structure at the boundary is generated by introducing a higher-derivative interaction term between a U (1 ) gauge field and a scalar field. We solve the equations of motion below the critical temperature at which the lattice forms and analyze the change in the Fermi surface due to the lattice. The fermion band structure is found to exhibit a gap due to lattice effects.
NASA Astrophysics Data System (ADS)
Sangiovanni, D. G.; Hellman, O.; Alling, B.; Abrikosov, I. A.
2016-03-01
We revisit the color-diffusion algorithm [Aeberhard et al., Phys. Rev. Lett. 108, 095901 (2012), 10.1103/PhysRevLett.108.095901] in non equilibrium ab initio molecular dynamics (NE-AIMD) and propose a simple efficient approach for the estimation of monovacancy jump rates in crystalline solids at temperatures well below melting. Color-diffusion applied to monovacancy migration entails that one lattice atom (colored atom) is accelerated toward the neighboring defect site by an external constant force F. Considering bcc molybdenum between 1000 and 2800 K as a model system, NE-AIMD results show that the colored-atom jump rate kNE increases exponentially with the force intensity F , up to F values far beyond the linear-fitting regime employed previously. Using a simple model, we derive an analytical expression which reproduces the observed kNE(F ) dependence on F . Equilibrium rates extrapolated by NE-AIMD results are in excellent agreement with those of unconstrained dynamics. The gain in computational efficiency achieved with our approach increases rapidly with decreasing temperatures and reaches a factor of 4 orders of magnitude at the lowest temperature considered in the present study.
ERIC Educational Resources Information Center
Elcoro, Luis; Etxebarria, Jesus
2011-01-01
The requirement of rotational invariance for lattice potential energies is investigated. Starting from this condition, it is shown that the Cauchy relations for the elastic constants are fulfilled if the lattice potential is built from pair interactions or when the first-neighbour approximation is adopted. This is seldom recognized in widely used…
Ultracold Quantum Gases in Hexagonal Optical Lattices
NASA Astrophysics Data System (ADS)
Sengstock, Klaus
2010-03-01
Hexagonal structures occur in a vast variety of systems, ranging from honeycombs of bees in life sciences to carbon nanotubes in material sciences. The latter, in particular its unfolded two-dimensional layer -- Graphene -- has rapidly grown to one of the most discussed topics in condensed-matter physics. Not only does it show proximity to various carbon-based materials but also exceptional properties owing to its unusual energy spectrum. In quantum optics, ultracold quantum gases confined in periodic light fields have shown to be very general and versatile instruments to mimic solid state systems. However, so far nearly all experiments were performed in cubic lattice geometries only. Here we report on the first experimental realization of ultracold quantum gases in a state-dependent, two-dimensional, Graphene-like optical lattice with hexagonal symmetry. The lattice is realized via a spin-dependent optical lattice structure with alternating σ^+ and σ^- -sites and thus constitutes a so called `magnetic'-lattice with `antiferromagnetic'-structure. Atoms with different spin orientation can be loaded to specific lattice sites or -- depending on the parameters -- to the whole lattice. As a consequence e.g. superpositions of a superfluid spin component with a different spin component in the Mott-insulating phase can be realized as well as spin-dependent transport properties, disorder etc. After preparing an antiferromagnetically ordered state we e.g. measure sustainable changes of the transport properties of the atoms. This manifests in a significant reduction of the tunneling as compared to a single-component system. We attribute this observation to a partial tunneling blockade for one spin component induced by population in another spin component localized at alternating lattice sites. Within a Gutzwiller-Ansatz we calculate the phase diagrams for the mixed spin-states and find very good agreement with our experimental results. Moreover, by state-resolved recording
Perfect Actions and Operators for Lattice QCD
NASA Astrophysics Data System (ADS)
Wiese, Uwe-Jens
1996-05-01
Wilson's renormalization group implies that lattice actions located on a renormalized trajectory emanating from a fixed point represent perfect discretizations of continuum physics. With a perfect action the spectrum of a lattice theory is identical with the one of the continuum theory even at finite lattice spacing. Similarly, perfect operators yield cut-off independent matrix elements. Hence, continuum QCD can in principle be reconstructed from a lattice with finite spacing. In practice it is difficult to construct perfect actions and perfect operators explicitly. Here perturbation theory is used to derive perfect actions for quarks and gluons by performing a block renormalization group transformation directly from the continuum. The renormalized trajectory for free massive quarks is identified and a parameter in the renormalization group transformation is tuned such that for 1-d configurations the perfect action reduces to the nearest neighbor Wilson fermion action. Then the 4-d perfect action turns out to be extremely local as well, which is vital for numerical simulations. The fixed point action for free gluons is also obtained by blocking from the continuum. For 2-d configurations it reduces to the standard plaquette action, and for 4-d configurations it is still very local. With interactions between quarks and gluons switched on the perfect quark-gluon and 3-gluon vertex functions are computed analytically. In particular, a perfect clover term can be extracted from the quark-gluon vertex. The perturbatively perfect action is directly applicable to heavy quark physics. The construction of a perfect QCD action for light quarks should include nonperturbative effects, which is possible using numerical methods. Classically perfect quark and gluon fields are constructed as well. They allow to interpolate the continuum fields from the lattice data. In this way one can obtain information about space-time regions between lattice points. The classically perfect fields
Lattice-Induced Frequency Shifts in Sr Optical Lattice Clocks at the 10{sup -17} Level
Westergaard, P. G.; Lodewyck, J.; Lecallier, A.; Millo, J.; Lemonde, P.; Lorini, L.; Burt, E. A.; Zawada, M.
2011-05-27
We present a comprehensive study of the frequency shifts associated with the lattice potential in a Sr lattice clock by comparing two such clocks with a frequency stability reaching 5x10{sup -17} after a 1 h integration time. We put the first experimental upper bound on the multipolar M1 and E2 interactions, significantly smaller than the recently predicted theoretical upper limit, and give a 30-fold improved upper limit on the effect of hyperpolarizability. Finally, we report on the first observation of the vector and tensor shifts in a Sr lattice clock. Combining these measurements, we show that all known lattice related perturbations will not affect the clock accuracy down to the 10{sup -17} level, even for lattices as deep as 150 recoil energies.
Renormalization of stochastic lattice models: basic formulation.
Haselwandter, Christoph A; Vvedensky, Dimitri D
2007-10-01
We describe a general method for the multiscale analysis of stochastic lattice models. Beginning with a lattice Langevin formulation of site fluctuations, we derive stochastic partial differential equations by regularizing the transition rules of the model. Subsequent coarse graining is accomplished by calculating renormalization-group (RG) trajectories from initial conditions determined by the regularized atomistic models. The RG trajectories correspond to hierarchies of continuum equations describing lattice models over expanding length and time scales. These continuum equations retain a quantitative connection over different scales, as well as to the underlying atomistic dynamics. This provides a systematic method for the derivation of continuum equations from the transition rules of lattice models for any length and time scales. As an illustration we consider the one-dimensional (1D) Wolf-Villain (WV) model [Europhys. Lett. 13, 389 (1990)]. The RG analysis of this model, which we develop in detail, is generic and can be applied to a wide range of conservative lattice models. The RG trajectory of the 1D WV model shows a complex crossover sequence of linear and nonlinear stochastic differential equations, which is in excellent agreement with kinetic Monte Carlo simulations of this model. We conclude by discussing possible applications of the multiscale method described here to other nonequilibrium systems. PMID:17994944
Topological phases of shaken quantum Ising lattices
NASA Astrophysics Data System (ADS)
Fernández-Lorenzo, Samuel; José García-Ripoll, Juan; Porras, Diego
2016-02-01
The quantum compass model consists of a two-dimensional square spin lattice where the orientation of the spin-spin interactions depends on the spatial direction of the bonds. It has remarkable symmetry properties and the ground state shows topological degeneracy. The implementation of the quantum compass model in quantum simulation setups like ultracold atoms and trapped ions is far from trivial, since spin interactions in those systems typically are independent of the spatial direction. Ising spin interactions, on the contrary, can be induced and controlled in atomic setups with state-of-the art experimental techniques. In this work, we show how the quantum compass model on a rectangular lattice can be simulated by the use of the photon-assisted tunneling induced by periodic drivings on a quantum Ising spin model. We describe a procedure to adiabatically prepare one of the doubly degenerate ground states of this model by adiabatically ramping down a transverse magnetic field, with surprising differences depending on the parity of the lattice size. Exact diagonalizations confirm the validity of this approach for small lattices. Specific implementations of this scheme are presented with ultracold atoms in optical lattices in the Mott insulator regime, as well as with Rydberg atoms.
The galectin lattice at a glance.
Nabi, Ivan R; Shankar, Jay; Dennis, James W
2015-07-01
Galectins are a family of widely expressed β-galactoside-binding lectins in metazoans. The 15 mammalian galectins have either one or two conserved carbohydrate recognition domains (CRDs), with galectin-3 being able to pentamerize; they form complexes that crosslink glycosylated ligands to form a dynamic lattice. The galectin lattice regulates the diffusion, compartmentalization and endocytosis of plasma membrane glycoproteins and glycolipids. The galectin lattice also regulates the selection, activation and arrest of T cells, receptor kinase signaling and the functionality of membrane receptors, including the glucagon receptor, glucose and amino acid transporters, cadherins and integrins. The affinity of transmembrane glycoproteins to the galectin lattice is proportional to the number and branching of their N-glycans; with branching being mediated by Golgi N-acetylglucosaminyltransferase-branching enzymes and the supply of UDP-GlcNAc through metabolite flux through the hexosamine biosynthesis pathway. The relative affinities of glycoproteins for the galectin lattice depend on the activities of the Golgi enzymes that generate the epitopes of their ligands and, thus, provide a means to analyze biological function of lectins and of the 'glycome' more broadly. PMID:26092931
Incommensurate lattice modulations in Potassium Vanadate
NASA Astrophysics Data System (ADS)
Chakoumakos, Bryan; Banerjee, Arnab; Mark, Lumsden; Cao, Huibo; Kim, Jong-Woo; Hoffman, Christina; Wang, Xiaoping
Potassium Vanadate (K2V3O8) is an S = 1/2 2D square lattice antiferromagnet that shows spin reorientation indicating a strong coupling between the magnetism and its dielectric properties with a promise of rich physics that promises multiferroicity. These tangible physical properties are strongly tied through a spin-lattice coupling to the underlying lattice and superlattice behavior. It has a superlattice (SL) onsetting below Tc = 115 K with an approximate [3 x 3 x 2] modulation. Here we present our recent experiments at TOPAZ beamline at SNS which for the first time proves conclusively that the lattice modulations are incommensurate, with an in-plane Q of 0.315. We will also show our attempts to refine the data using JANA which requires a redefinition of the lattice, as well as the temperature and Q dependence of the superlattice modulation measured using neutrons at HFIR and synchrotron x-rays at APS. Our results are not only relevant for the ongoing search of multifunctional behavior in K2V3O8 but also generally for the superlattice modulations observed in a large family of fresnoites. Work performed at ORNL and ANL is supported by U.S. Dept. of Energy, Office of Basic Energy Sciences and Office of User Facilities Division.
Full CKM matrix with lattice QCD
Okamoto, Masataka; /Fermilab
2004-12-01
The authors show that it is now possible to fully determine the CKM matrix, for the first time, using lattice QCD. |V{sub cd}|, |V{sub cs}|, |V{sub ub}|, |V{sub cb}| and |V{sub us}| are, respectively, directly determined with the lattice results for form factors of semileptonic D {yields} {pi}lv, D {yields} Klv, B {yields} {pi}lv, B {yields} Dlv and K {yields} {pi}lv decays. The error from the quenched approximation is removed by using the MILC unquenced lattice gauge configurations, where the effect of u, d and s quarks is included. The error from the ''chiral'' extrapolation (m{sub l} {yields} m{sub ud}) is greatly reduced by using improved staggered quarks. The accuracy is comparable to that of the Particle Data Group averages. In addition, |V{sub ud}|, |V{sub ts}|, |V{sub ts}| and |V{sub td}| are determined by using unitarity of the CKM matrix and the experimental result for sin (2{beta}). In this way, they obtain all 9 CKM matrix elements, where the only theoretical input is lattice QCD. They also obtain all the Wolfenstein parameters, for the first time, using lattice QCD.
Quantum gases in trimerized kagome lattices
Damski, B.; Fehrmann, H.; Everts, H.-U.; Baranov, M.; Santos, L.; Lewenstein, M.
2005-11-15
We study low-temperature properties of atomic gases in trimerized optical kagome lattices. The laser arrangements that can be used to create these lattices are briefly described. We also present explicit results for the coupling constants of the generalized Hubbard models that can be realized in such lattices. In the case of a single-component Bose gas the existence of a Mott insulator phase with fractional numbers of particles per trimer is verified in a mean-field approach. The main emphasis of the paper is on an atomic spinless interacting Fermi gas in the trimerized kagome lattice with two fermions per site. This system is shown to be described by a quantum spin-1/2 model on the triangular lattice with couplings that depend on the bond directions. We investigate this model by means of exact diagonalization. Our key finding is that the system exhibits nonstandard properties of a quantum spin-liquid crystal: it combines planar antiferromagnetic order in the ground state with an exceptionally large number of low-energy excitations. The possibilities of experimental verification of our theoretical results are critically discussed.
Vortex lattices in theory and practice
Capmbell, Laurence J.
1988-01-01
The formal simplicity of ideal point vortex systems in two dimensions has long attracted interest in both their exact solutions and in their capacity to simulate physical processes. Attention here is focused on infinite, two-fold periodic vortex arrays, including an expression for the energy density of an arbitrary vortex lattice (i.e., an arbitrary number of vortices with arbitrary strengths in a unit cell parallelogram of arbitrary shape). For the case of two vortices per unit cell, the morphology of stable lattices can be described completely. A non-trivial physical realization of such lattices is a rotating mixture of /sup 3/He and /sup 4/He at temperatures so low that both isotopic components are superfluid. The structure of the expected lattices is quite different from the usual triangular structure. Magnetic flux lines in high-temperature superconductors show a one-parameter family of degenerate ground state of the lattice due to the anisotropy of the vortex--vortex interaction. A final topic, closely related to Josephson-junction arrays, is the case of vortices confined to a grid. That is, the vortices interact pair-wise in the usual manner but are constrained to occupy only locations on an independent periodic grid. By using vortex relaxation methods in the continuum and then imposing the grid it is possible to find low-lying states extremely rapidly compared to previous Monte Carlo calculations. 11 refs., 8 figs.
Modeling quasi-lattice with octagonal symmetry
Girzhon, V. V.; Smolyakov, O. V.; Zakharenko, M. I.
2014-11-15
We prove the possibility to use the method of modeling of a quasi-lattice with octagonal symmetry similar to that proposed earlier for the decagonal quasicrystal. The method is based on the multiplication of the groups of basis sites according to specified rules. This model is shown to be equivalent to the method of the periodic lattice projection, but is simpler because it considers merely two-dimensional site groups. The application of the proposed modeling procedure to the reciprocal lattice of octagonal quasicrystals shows a fairly good matching with the electron diffraction pattern. Similarly to the decagonal quasicrystals, the possibility of three-index labeling of the diffraction reflections is exhibited in this case. Moreover, the ascertained ratio of indices provides information on the intensity of diffraction reflections.
Spin liquids on an anisotropic kagome lattice
NASA Astrophysics Data System (ADS)
Schaffer, Robert; Hwang, Kyusung; Huh, Yejin; Kim, Yong Baek
Much recent theoretical and experimental effort has been devoted to the search for quantum spin liquids, which arise in the presence of strong frustration of magnetic interactions. Motivated by recent experiments on the vanadium oxyfluoride material DQVOF, we examine possible spin liquid phases on an anisotropic kagome lattice of S = 1 / 2 spins, in which the C6 symmetry is broken to C3. Using the projective symmetry group analysis, we determine the possible phases for both bosonic and fermionic Z2 spin liquids on this lattice. Using VMC, we study the Heisenberg model on this lattice, and show that a Z2 spin liquid emerges as the ground state in the presence of this anisotropy.
Excited state baryon spectroscopy from lattice QCD
Robert G. Edwards; Dudek, Jozef J.; Richards, David G.; Wallace, Stephen J.
2011-10-31
Here, we present a calculation of the Nucleon and Delta excited state spectrum on dynamical anisotropic clover lattices. A method for operator construction is introduced that allows for the reliable identification of the continuum spins of baryon states, overcoming the reduced symmetry of the cubic lattice. Using this method, we are able to determine a spectrum of single-particle states for spins up to and including $J = 7/2$, of both parities, the first time this has been achieved in a lattice calculation. We find a spectrum of states identifiable as admixtures of $SU(6) Ⓧ O(3)$ representations and a counting of levels that is consistent with the non-relativistic $qqq$ constituent quark model. This dense spectrum is incompatible with quark-diquark model solutions to the "missing resonance problem" and shows no signs of parity doubling of states.
Twisted complex superfluids in optical lattices
NASA Astrophysics Data System (ADS)
Jürgensen, Ole; Sengstock, Klaus; Lühmann, Dirk-Sören
2015-09-01
We show that correlated pair tunneling drives a phase transition to a twisted superfluid with a complex order parameter. This unconventional superfluid phase spontaneously breaks the time-reversal symmetry and is characterized by a twisting of the complex phase angle between adjacent lattice sites. We discuss the entire phase diagram of the extended Bose—Hubbard model for a honeycomb optical lattice showing a multitude of quantum phases including twisted superfluids, pair superfluids, supersolids and twisted supersolids. Furthermore, we show that the nearest-neighbor interactions lead to a spontaneous breaking of the inversion symmetry of the lattice and give rise to dimerized density-wave insulators, where particles are delocalized on dimers. For two components, we find twisted superfluid phases with strong correlations between the species already for surprisingly small pair-tunneling amplitudes. Interestingly, this ground state shows an infinite degeneracy ranging continuously from a supersolid to a twisted superfluid.
Lattice QCD simulations of the Zc+ channel
NASA Astrophysics Data System (ADS)
Prelovsek, Sasa; Lang, C. B.; Leskovec, Luka; Mohler, Daniel
2016-01-01
We discuss the lattice QCD simulations that search for the Zc+ with the unconventional quark content c ¯c d ¯u in the channel IG(JPC) = 1+(1+-). The major challenge is due to the two-meson states J /Ψ π , Ψ2 Sπ , Ψ1 Dπ , D D¯*, D *D¯*, ηcρ that are also inevitably present in this channel. The available lattice simulations find expected two-meson eigenstates, but no additional eigenstate as a candidate for Zc+ . This is in a striking contrast to the lattice results in the flavour non-exotic channels, where additional states are found in relation to most of the known resonances and bound states.
Mechanical Weyl Modes in Topological Maxwell Lattices
NASA Astrophysics Data System (ADS)
Rocklin, D. Zeb; Chen, Bryan Gin-ge; Falk, Martin; Vitelli, Vincenzo; Lubensky, T. C.
2016-04-01
We show that two-dimensional mechanical lattices can generically display topologically protected bulk zero-energy phonon modes at isolated points in the Brillouin zone, analogs of massless fermion modes of Weyl semimetals. We focus on deformed square lattices as the simplest Maxwell lattices, characterized by equal numbers of constraints and degrees of freedom, with this property. The Weyl points appear at the origin of the Brillouin zone along directions with vanishing sound speed and move away to the zone edge (or return to the origin) where they annihilate. Our results suggest a design strategy for topological metamaterials with bulk low-frequency acoustic modes and elastic instabilities at a particular, tunable finite wave vector.
Exploring Three Nucleon Forces in Lattice QCD
Doi, Takumi
2011-10-21
We study the three nucleon force in N{sub f} = 2 dynamical clover fermion lattice QCD, utilizing the Nambu-Bethe-Salpeter wave function of the three nucleon system. Since parity-odd two nucleon potentials are not available in lattice QCD at this moment, we develop a new formulation to extract the genuine three nucleon force which requires only the information of parity-even two nucleon potentials. In order to handle the extremely expensive calculation cost, we consider a specific three-dimensional coordinate configuration for the three nucleons. We find that the linear setup is advantageous, where nucleons are aligned linearly with equal spacings. The lattice calculation is performed with 16{sup 3}x32 configurations at {beta} = 1.95, m{sub {pi}} = 1.13 GeV generated by CP-PACS Collaboration, and the result of the three nucleon force in triton channel is presented.
Arbitrary lattice symmetries via block copolymer nanomeshes
Majewski, Pawel W.; Rahman, Atikur; Black, Charles T.; Yager, Kevin G.
2015-01-01
Self-assembly of block copolymers is a powerful motif for spontaneously forming well-defined nanostructures over macroscopic areas. Yet, the inherent energy minimization criteria of self-assembly give rise to a limited library of structures; diblock copolymers naturally form spheres on a cubic lattice, hexagonally packed cylinders and alternating lamellae. Here, we demonstrate multicomponent nanomeshes with any desired lattice symmetry. We exploit photothermal annealing to rapidly order and align block copolymer phases over macroscopic areas, combined with conversion of the self-assembled organic phase into inorganic replicas. Repeated photothermal processing independently aligns successive layers, providing full control of the size, symmetry and composition of the nanoscale unit cell. We construct a variety of symmetries, most of which are not natively formed by block copolymers, including squares, rhombuses, rectangles and triangles. In fact, we demonstrate all possible two-dimensional Bravais lattices. Finally, we elucidate the influence of nanostructure on the electrical and optical properties of nanomeshes. PMID:26100566
Coincidence lattices in the hyperbolic plane.
Rodríguez-Andrade, M A; Aragón-González, G; Aragón, J L; Gómez-Rodríguez, A
2011-01-01
The problem of coincidences of lattices in the space R(p,q), with p + q = 2, is analyzed using Clifford algebra. We show that, as in R(n), any coincidence isometry can be decomposed as a product of at most two reflections by vectors of the lattice. Bases and coincidence indices are constructed explicitly for several interesting lattices. Our procedure is metric-independent and, in particular, the hyperbolic plane is obtained when p = q = 1. Additionally, we provide a proof of the Cartan-Dieudonné theorem for R(p,q), with p + q = 2, that includes an algorithm to decompose an orthogonal transformation into a product of reflections. PMID:21173471
Nucleon Structure from Dynamical Lattice QCD
Huey-Wen Lin
2007-06-01
We present lattice QCD numerical calculations of hadronic structure functions and form factors from full-QCD lattices, with a chirally symmetric fermion action, domain-wall fermions, for the sea and valence quarks. The lattice spacing is about 0.12 fm with physical volume approximately (2 fm)3 for RBC 2-flavor ensembles and (3 fm)3 for RBC/UKQCD 2+1-flavor dynamical ones. The lightest sea quark mass is about 1/2 the strange quark mass for the former ensembles and 1/4 for the latter ones. Our calculations include: isovector vector- and axial-charge form factors and the first few moments of the polarized and unpolarized structure functions of the nucleon. Nonperturbative renormalization in RI/MOM scheme is applied.