Lattice-switch Monte Carlo: the fcc—bcc problem
NASA Astrophysics Data System (ADS)
Underwood, T. L.; Ackland, G. J.
2015-09-01
Lattice-switch Monte Carlo is an efficient method for calculating the free energy difference between two solid phases, or a solid and a fluid phase. Here, we provide a brief introduction to the method, and list its applications since its inception. We then describe a lattice switch for the fcc and bcc phases based on the Bain orientation relationship. Finally, we present preliminary results regarding our application of the method to the fcc and bcc phases in the Lennard-Jones system. Our initial calculations reveal that the bcc phase is unstable, quickly degenerating into some as yet undetermined metastable solid phase. This renders conventional lattice-switch Monte Carlo intractable for this phase. Possible solutions to this problem are discussed.
Quartic Box-Spline Reconstruction on the BCC Lattice.
Kim, Minho
2013-02-01
This paper presents an alternative box-spline filter for the body-centered cubic (BCC) lattice, the seven-direction quartic box-spline M7 that has the same approximation order as the eight-direction quintic box-spline M8 but a lower polynomial degree, smaller support, and is computationally more efficient. When applied to reconstruction with quasi-interpolation prefilters, M7 shows less aliasing, which is verified quantitatively by integral filter metrics and frequency error kernels. To visualize and analyze distributional aliasing characteristics, each spectrum is evaluated on the planes and lines with various orientations.
Evaluation of Watson-like integrals for a hyper bcc antiferromagnetic lattice
NASA Astrophysics Data System (ADS)
Radošević, S. M.; Pantić, M. R.; Kapor, D. V.; Pavkov-Hrvojević, M. V.; Škrinjar, M. G.
2010-04-01
Watson-like integrals for a d-dimensional bcc antiferromagnetic lattice, I_d (\\eta ) =\\frac{1}{\\pi ^d} \\prod _{i = 1}^d \\int _0^{\\pi } \\mathrm{d}x_i \\; \\frac{ \\eta }{\\sqrt{\\eta ^2 - \\prod \
NASA Astrophysics Data System (ADS)
Linnér, Elisabeth Schold; Morén, Max; Smed, Karl-Oskar; Nysjö, Johan; Strand, Robin
In this paper, we present LatticeLibrary, a C++ library for general processing of 2D and 3D images sampled on arbitrary lattices. The current implementation supports the Cartesian Cubic (CC), Body-Centered Cubic (BCC) and Face-Centered Cubic (FCC) lattices, and is designed to facilitate addition of other sampling lattices. We also introduce BccFccRaycaster, a plugin for the existing volume renderer Voreen, making it possible to view CC, BCC and FCC data, using different interpolation methods, with the same application. The plugin supports nearest neighbor and trilinear interpolation at interactive frame rates. These tools will enable further studies of the possible advantages of non-Cartesian lattices in a wide range of research areas.
Multiscale calculations of dislocation bias in fcc Ni and bcc Fe model lattices
NASA Astrophysics Data System (ADS)
Chang, Z.; Olsson, P.; Terentyev, D.; Sandberg, N.
2015-06-01
In order to gain more insights on void swelling, dislocation bias is studied in this work. Molecular static simulations with empirical potentials are applied to map the dislocation-point defects interaction energies in both fcc Ni and bcc Fe model lattices. The interaction energies are then used to numerically solve the diffusion equation and obtain the dislocation bias. The importance of the dislocation core region is studied under a the temperature range 573-1173 K and the dislocation densities 1012-1015m-2 . The results show that larger dislocation bias is found in the fcc Ni than in the bcc Fe under different temperatures and dislocation densities. The anisotropic interaction energy model is used to obtain the dislocation bias and the result is compared to that obtained using the atomistic interaction model, the contribution from the core structure is then shown in both the Ni lattice and the Fe lattice.
Tamura, Ryuji
2015-03-04
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.
Fellinger, Michael R; Hector, Louis G; Trinkle, Dallas R
2017-02-01
We present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of bcc Fe due to substitutional Al, B, Cu, Mn, and Si solutes, and octahedral interstitial C and N solutes. The data is calculated using the methodology based on density functional theory (DFT) presented in Ref. (M.R. Fellinger, L.G. Hector Jr., D.R. Trinkle, 2017) [1]. All the DFT calculations were performed using the Vienna Ab initio Simulations Package (VASP) (G. Kresse, J. Furthmüller, 1996) [2]. The data is stored in the NIST dSpace repository (http://hdl.handle.net/11256/671).
Helium-vacancy cluster in a single bcc iron crystal lattice.
Gao, N; Victoria, M; Chen, J; Van Swygenhoven, H
2011-06-22
The properties of the cluster He(n)V, 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 He(n)V cluster is stable and cannot shrink anymore, and from n = 16 the He(n)V(2) cluster is stabilized by the emission of SIA in the form of a (110) dumbbell. Calculation of the pressure exercised by the He(n)V cluster shows local peak normal stress and shear stress values up to 9 GPa and 4 GPa, respectively. The local configurations of He(n)V suggest that with increasing helium content, a high symmetry configuration close to a face centered cubic lattice is formed.
Thermoreversible, epitaxial fcc<-->bcc transitions in block copolymer solutions.
Bang, Joona; Lodge, Timothy P; Wang, Xiaohui; Brinker, Kristin L; Burghardt, Wesley R
2002-11-18
Uncharged block copolymer micelles display thermoreversible transitions between close-packed and bcc lattices for a range of concentration, solvent selectivity, and copolymer composition. Using small-angle x-ray scattering on shear-oriented solutions, highly aligned fcc crystals are seen to transform epitaxially to bcc crystals, with fcc/bcc orientational relationships that are well established in martensitic transformations in metals. The transition is driven by decreasing solvent selectivity with increasing temperature, inducing solvent penetration of the micellar core.
Nitrogen addition to bcc-Fe by attrition milling
Rawers, J.; Krabbe, R.; Cook, D.
1999-01-01
To enhance the nitrogen solubility in bcc-Fe, iron powder and blends of iron and iron nitride powders were attrition-milled in nitrogen gas. X-ray diffraction and Moessbauer spectroscopy were used to characterize the milled microstructure and to characterize the nitrogen distribution. After processing for 150 hours, the infused nitrogen was determined to be interstitial (locally deforming the bcc-Fe lattice to a bct-Fe lattice) and associated with the outer layer of the bcc-Fe nanograin. Nitrogen stabilized the milled grain structure but at elevated temperatures rapidly came to thermodynamical equilibrium, transforming from bcc-Fe(N) to bcc-Fe and Fe{sub 4}N.
NASA Astrophysics Data System (ADS)
Calloni, Alberto; Berti, Giulia; Bussetti, Gianlorenzo; Fratesi, Guido; Finazzi, Marco; Ciccacci, Franco; Duò, Lamberto
2016-11-01
We investigated the electronic structure of the bcc metastable phases involved in the fcc to bcc transition of Fe. Ultrathin Fe films were grown on a 2-monolayer (ML) Ni/W(110) substrate, where a fcc lattice is stabilized at low Fe coverages and the transition proceeds through the formation of bcc nuclei showing a specific "Kurdjumov-Sachs" orientation with the substrate. A comprehensive description of the electronic structure evolution is achieved by combining spin-resolved UV photoemission spectroscopy and ab initio calculations. According to our results, an exchange-split band structure is observed starting from 2 ML of Fe, concomitant with the formation of ferromagnetic bcc nuclei. Continuous modifications are observed in the spin-resolved photoemission spectra for increasing Fe coverage, especially for what concerns the minority states, possibly indicative of the progressive relaxation of the strained bcc phase starting from the bcc/fcc interface.
Perturbation theory of solid-liquid interfacial free energies of bcc metals.
Warshavsky, Vadim B; Song, Xueyu
2012-09-01
A perturbation theory is used to calculate bcc solid-liquid interfacial free energies of metallic systems with embedded-atom model potentials. As a reference system for bcc crystals we used a single-occupancy cell, hard-sphere bcc system. Good agreements between the perturbation theory results and the corresponding results from simulations are found. The strategy to extract hard-sphere bcc solid-liquid interfacial free energies may have broader applications for other crystal lattices.
NASA Astrophysics Data System (ADS)
Bonell, Frédéric; Andrieu, Stéphane
2017-02-01
The epitaxial growth of MgO on Fe1 - xVx buffer layers with adjustable lattice parameter is studied by electron diffraction (RHEED) in real time. At the onset of plastic relaxation in the MgO layer, a clear splitting of the diffraction rods is observed in <110> directions, as well as an increase in their length in the <100> directions. Splitting along <100> is also made visible through image background subtraction. These features originate from the surface strain above misfit dislocations, as previously proposed to account for satellite spots in LEED measurements. This explanation is supported by simulations of the diffraction patterns using kinematic diffraction theory. Observation of the diffraction rods splitting is shown to be a powerful way to check the presence of dislocations in MgO tunnel barriers and to accurately determine the critical thickness of plastic relaxation.
Plastic deformation nucleation in BCC crystallites under nanoindentation
NASA Astrophysics Data System (ADS)
Kryzhevich, Dmitrij S.; Korchuganov, Aleksandr V.; Zolnikov, Konstantin P.; Psakhie, Sergey G.
2015-10-01
Molecular dynamics investigation of metal crystallite with bcc lattice under nanoindentation was carried out. Potentials of interatomic interactions were calculated on the base of the approximation of the Finnis-Sinclair method. For clarity and simpler indentation data interpretation, an extended cylindrical indenter was used in the investigation. The features of the bcc iron structural response at nanoindentation of surfaces with different crystallographic orientations were revealed. Generation of structural defects in the contact zone always resulted in the decrease in the rate of growth of the reaction force.
Structural transformation between bcc and fcc in Fe-Ni nanoparticle during heating process
NASA Astrophysics Data System (ADS)
Li, Guojian; Sui, Xudong; Qin, Xuesi; Ma, Yonghui; Wang, Kai; Wang, Qiang
2016-10-01
Phase transformation between bcc and fcc in Fe-Ni nanoparticle has been studied by using molecular dynamics simulation with an embedded atom method. The transformation has been explored by designing the nanoparticles with different initial structures, sizes and elemental distributions at various Ni concentrations. The results show that the structural transformation is strongly related to the Ni content and elemental distribution. Initial fcc structure transforms to bcc for a lower Ni content and bcc transforms to fcc for a higher Ni content. The transformation is accompanied with a sharp reduction in energy even for the nanoparticle with a large size. Furthermore, lattice distortion first occurs before the transformation. The transformation from fcc to bcc is occurred by elongating fcc (100) to bcc (110) and that from bcc to fcc by compressing bcc (110) to fcc (100). The reason is that the nanoparticle has a low energy state for bcc structure with a lower Ni content and also for fcc structure with a higher Ni content. The coexistence of bcc and fcc phases appears with the change of elemental distribution.
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.
Structural and bonding properties of bcc-based B80 solids
NASA Astrophysics Data System (ADS)
Liu, Amy Y.; Zope, Rajendra R.; Pederson, Mark R.
2008-10-01
A density-functional-theory investigation of bcc B80 and K6B80 is presented. The calculations show that B80 cages pack closely on a bcc lattice, with bond formation between atoms on both nearest-neighbor and next-nearest-neighbor molecules. While the binding energy of 9.9 eV/molecule is only about half that calculated for fcc B80 , potassium intercalation of bcc B80 adds an ionic component to the binding to further stabilize the lattice. Both B80 and K6B80 are calculated to be metallic. The electronic structure is analyzed in terms of ionic and covalent effects, and the bonding is discussed in terms of a balance between two- and three-center bonding.
Lattice models of ionic systems
NASA Astrophysics Data System (ADS)
Kobelev, Vladimir; Kolomeisky, Anatoly B.; Fisher, Michael E.
2002-05-01
A theoretical analysis of Coulomb systems on lattices in general dimensions is presented. The thermodynamics is developed using Debye-Hückel theory with ion-pairing and dipole-ion solvation, specific calculations being performed for three-dimensional lattices. As for continuum electrolytes, low-density results for simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) lattices indicate the existence of gas-liquid phase separation. The predicted critical densities have values comparable to those of continuum ionic systems, while the critical temperatures are 60%-70% higher. However, when the possibility of sublattice ordering as well as Debye screening is taken into account systematically, order-disorder transitions and a tricritical point are found on sc and bcc lattices, and gas-liquid coexistence is suppressed. Our results agree with recent Monte Carlo simulations of lattice electrolytes.
Direct Observation of Entropic Stabilization of bcc Crystals Near Melting
NASA Astrophysics Data System (ADS)
Sprakel, Joris; Zaccone, Alessio; Spaepen, Frans; Schall, Peter; Weitz, David A.
2017-02-01
Crystals with low latent heat are predicted to melt from an entropically stabilized body-centered cubic symmetry. At this weakly first-order transition, strongly correlated fluctuations are expected to emerge, which could change the nature of the transition. Here we show how large fluctuations stabilize bcc crystals formed from charged colloids, giving rise to strongly power-law correlated heterogeneous dynamics. Moreover, we find that significant nonaffine particle displacements lead to a vanishing of the nonaffine shear modulus at the transition. We interpret these observations by reformulating the Born-Huang theory to account for nonaffinity, illustrating a scenario of ordered solids reaching a state where classical lattice dynamics fail.
Goodfellow, Brian W; Yu, Yixuan; Bosoy, Christian A; Smilgies, Detlef-M; Korgel, Brian A
2015-07-02
This paper addresses the assembly of body centered-cubic (bcc) superlattices of organic ligand-coated nanocrystals. First, examples of bcc superlattices of dodecanethiol-capped Au nanocrystals and oleic acid-capped PbS and PbSe nanocrystals are presented and examined by transmission electron microscopy (TEM) and grazing incidence small-angle X-ray scattering (GISAXS). These superlattices tend to orient on their densest (110) superlattice planes and exhibit a significant amount of {112} twinning. The same nanocrystals deposit as monolayers with hexagonal packing, and these thin films can coexist with thicker bcc superlattice layers, even though there is no hexagonal plane in a bcc lattice. Both the preference of bcc in bulk films over the denser face-centered cubic (fcc) superlattice structure and the transition to hexagonal monolayers can be rationalized in terms of packing frustration of the ligands. A model is presented to calculate the difference in entropy associated with capping ligand packing frustration in bcc and fcc superlattices.
Lattice Green's Function for the Body-Centered Cubic Lattice
NASA Astrophysics Data System (ADS)
Sakaji, A. J.
2002-05-01
An expression for the Green's function (GF) of Body-Centered Cubic (BCC) lat tice is evaluated analytically and numerically for a single impurity lattice. Th e density of states (DOS), phase shift, and scattering cross section are express ed in terms of complete elliptic integrals of the first kind.
bct-Fe formation during mechanical processing of bcc-Fe powder
Rawers, J.; Govier, D.; Cook, D.
1995-05-01
In this study, a novel technique for producing nanocrystalline bct-Fe from bcc-Fe is reported. bct-Fe, often referred to as martensite, is normally produced either by a thermal transformation or through a shear stress mechanism from retained fcc-Fe. The authors produced nanocrystalline bct-iron-carbon/nitrogen phase by processing bcc-Fe powder in high-energy ball mill. bct-Fe formed after a significant amount of mechanical processing (cold working) in the presence of interstitial atoms of either carbon or nitrogen, bct-(Fe-C/N). The authors hesitate to call the bct-Fe phase observed in this study martensite because martensite is normally though to form from fcc-Fe and from planar lattice shifts resulting in a relationship in the martensite lattice orientation and the bcc/fcc lattice in which it is embedded. No such relationship between the bct formed in this study and the bcc matrix was observed. The capability of producing nanocrystalline bct powder offers the possibility of producing near-net-shape, high strength products.
Vismodegib in the treatment of advanced BCC.
O'Kane, G M; Lyons, T; McDonald, I; Mulligan, N; Moloney, F J; Murray, D; Kelly, C M
2014-01-01
Basal-cell carcinoma (BCC) is the most commonly diagnosed malignancy, comprising over 80 per thousand of non-melanoma skin cancers. Surgical excision is adequate treatment for most BCC's. Options are however limited for the minority of patients presenting with locally advanced inoperable or metastatic BCC. The Hedgehog signalling pathway is a critical driver in the pathogenesis of both sporadic and hereditary BCC. On 31st January 2012, based on a phase II clinical trial the US Food and Drug Administration approved Vismodegib (Erivedge, Roche) a first-in-class, small-molecule oral Hedgehog-inhibitor for the treatment of locally advanced inoperable and metastatic BCC. We present our experience treating the first Irish patient with this agent.
Preparation and characterization of Co single-crystal thin films with hcp, fcc and bcc structures
Ohtake, Mitsuru; Yabuhara, Osamu; Higuchi, Jumpei; Futamoto, Masaaki
2011-04-01
Co crystals with three different structures are realized in the form of single-crystal thin films hetero-epitaxially grown on single-crystal substrates by ultrahigh vacuum rf magnetron sputtering. hcp-, fcc-, and bcc-Co single-crystal films are formed on Cr(211){sub bcc}, Cu(100){sub fcc}, and GaAs(110){sub B3}, respectively. The film growth process is studied by RHEED, and the lattice constants of these Co films are determined by x-ray diffraction. The magnetization properties of these thin films are reflecting the magnetocrystalline anisotropies of Co crystals with the easy magnetization axes along hcp<0001>, fcc<111>, and bcc<100> directions.
Pressure dependence of self- and solute diffusion in bcc zirconium
Knorr, P.; Jun, J.; Lojkowski, W.; Herzig, C.
1998-01-01
The pressure effect of self-diffusion in the high-temperature bcc phase of zirconium has been studied with high accuracy using the radiotracer technique. Activation volumes of 0.184{plus_minus}0.016{Omega} ({Omega}: atomic volume) at 1423 K and 0.213{plus_minus}0.014{Omega} at 1273 K were obtained. Simultaneously, the activation volumes of the {sup 95}Nb solute diffusion were measured which amount to 0.161{plus_minus}0.014{Omega} at 1423 K and 0.193{plus_minus}0.023{Omega} at 1273 K. The small activation volumes indicate a strong relaxation of the vacancy. The large relaxation volume reflects the inherent weakness of the bcc lattice towards a shear in {l_angle}111{r_angle} direction. The results provide an explanation for the absence of positron trapping in group-IV transition metals. {copyright} {ital 1998} {ital The American Physical Society}
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.
NASA Astrophysics Data System (ADS)
Birchenko, A. P.; Mihin, N. P.; Neoneta, A. S.; Rudavskii, E. Ya.; Fysun, Ya. Yu.
2016-09-01
Pulsed NMR is used to study the evolution of liquid inclusions formed in an hcp matrix during rapid cooling of a 3He-4He solution containing 1.05% 3He. The diffusion coefficient of 3He in the liquid inclusions as they evolve is measured by a spin echo technique with two probe pulses. The measurements were made at 1.67 K, which corresponds to the region of the bcc phase in the phase diagram, and at 1.38 K, where the bcc phase is absent. It is found that during the evolution in both cases, the liquid inclusions are smaller than the diffusion length and diffusion is restricted. The measured coefficient of restricted diffusion made it possible to determine the characteristic size of the inclusions. In the first case, during the evolution of the liquid inclusions an intermediate bcc phase in the form of dendrites develops and separates the liquid inclusions into a mass of fine droplets. Because of the rapid growth of the bcc phase, the size of the droplets decreases rapidly and the process ends with the disappearance of the bcc phase and the formation of an amorphous state. The results derived from the measured diffusion coefficient correlate with the behavior of the spin-lattice relaxation time in this kind of system. In the second case, at a lower temperature, the bcc phase does not develop and the evolution of the liquid inclusions is accompanied by a very slow reduction in their size until their complete solidification.
Multiphoton imaging of basal cell carcinoma (BCC)
NASA Astrophysics Data System (ADS)
Cicchi, R.; Carli, P.; Massi, D.; Sestini, S.; Stambouli, D.; Pavone, F. S.
2006-02-01
We used two-photon microscopy towards the imaging of cutaneous basal cell carcinoma (BCC). Our aim was to evaluate the morphology of BCC using two-photon fluorescence excitation and to establish a correlation with histopathology. We built a custom two-photon microscope and we measured the system capabilities. The system allowed to perform a preliminary measurement on a fresh human skin tissue sample. A human skin tissue sample of BCC excised during dermatological surgery procedures were used. The clinical diagnosis of BCC was confirmed by subsequent histopathological examination. The sample was imaged using endogenous tissue fluorescence within 2-3 hours from the excision with a two photon laser scanning fluorescence microscope. The acquired images allowed an obvious discrimination of the neoplastic areas toward normal tissue, based on morphological differences and aberrations of the intensity of the fluorescence signal. Our results showed that BCC tissue has a more homogeneous structure in comparison to normal tissue as well as a higher fluorescent response. The images obtained by two photon microscopy were further compared to the images acquired by an optical microscope after the conventional histopathological examination on one part of the respective sample. Our suggested method may represent a new diagnostic tool that improves the diagnostic accuracy of clinical examination alone, enabling the accurate discrimination of basal cell carcinoma from normal tissue.
Temperature dependent magnon-phonon coupling in bcc Fe from theory and experiment.
Körmann, F; Grabowski, B; Dutta, B; Hickel, T; Mauger, L; Fultz, B; Neugebauer, J
2014-10-17
An ab initio based framework for quantitatively assessing the phonon contribution due to magnon-phonon interactions and lattice expansion is developed. The theoretical results for bcc Fe are in very good agreement with high-quality phonon frequency measurements. For some phonon branches, the magnon-phonon interaction is an order of magnitude larger than the phonon shift due to lattice expansion, demonstrating the strong impact of magnetic short-range order even significantly above the Curie temperature. The framework closes the previous simulation gap between the ferro- and paramagnetic limits.
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.
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.
Heats of formation of bcc binary alloys
NASA Technical Reports Server (NTRS)
Bozzolo, Guillermo; Ferrante, John
1992-01-01
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.
Systemic treatments for basal cell carcinoma (BCC): the advent of dermato-oncology in BCC.
Ali, F R; Lear, J T
2013-07-01
Basal cell carcinoma (BCC) is the most common cancer in the U.K. and its incidence is increasing. Vismodegib, a hedgehog pathway inhibitor, has recently been licensed by the U.S. Food and Drug Administration for treatment of advanced BCC. Phase 2 trials have demonstrated efficacy in cases of locally advanced and metastatic BCC, as well as cases of hereditary basal cell naevus (Gorlin) syndrome. Side-effects are frequent and considerable and include myalgia, taste disturbance, alopecia, weight loss and fatigue. Further research is needed to investigate means of circumventing these side-effects, and longitudinal data are required to assess the long-term benefits of, and the nature of resistance to, this novel class of agents. Alternative hedgehog inhibitors are currently in clinical development. We review the current data pertaining to this novel treatment modality and discuss its likely future role in the management of BCC.
Critical dynamics of the classical anisotropic BCC Heisenberg antiferromagnet.
NASA Astrophysics Data System (ADS)
Tsai, Shan-Ho; Bunker, Alex; Landau, D. P.
2001-03-01
Large-scale spin-dynamics simulations have been used to investigate the dynamic behavior of the classical Heisenberg antiferromagnet with single-site uniaxial anisotropy, in bcc lattices. Time evolutions of spin configurations were determined numerically from coupled equations of motion for individual spins using an algorithm implemented by Krech et al [1], which is based on fourth-order Suzuki-Trotter decompositions of exponential operators. The dynamic structure factor S(q,ω) was calculated from the space- and time-displaced spin-spin correlation function. Preliminary results for the transverse and the longitudinal components of S(q,ω) show that while the former is propagative, with a relatively short time scale, the latter is diffusive and its computation requires very long time integrations. Because of difficulties for experiments to probe the critical region, experimental data have not yet been able to distinguish between competing theories. While limited by finite lattice size and finite integration time, simulations offer the hope of shedding light on the differences between theories and experiment. [1] M. Krech, A. Bunker, D.P. Landau, Comput. Phys. Commun. 111, 1 (1998). Supported by NSF and SDSC
Zhou, Hong-Bo; Jin, Shuo; Zhang, Ying; Lu, Guang-Hong; Liu, Feng
2012-09-28
When an impurity is doped in a solid, it inevitably induces a local stress, tending to expand or contract the lattice. Consequently, strain can be applied to change the solubility of impurity in a solid. Generally, the solubility responds to strain "monotonically," increasing (decreasing) with the tensile (compressive) strain if the impurity induces a compressive stress or vice versa. Using first-principles calculations, however, we discovered that the H solubility can be enhanced by anisotropic strain in some bcc metals, almost independent of the sign of strain. This anomalous behavior is found to be caused by a continuous change of H location induced by anisotropic strain. Our finding suggests a cascading effect of H bubble formation in bcc metals: the H solution leads to H bubble formation that induces anisotropic strain that in turn enhances H solubility to further facilitate bubble growth.
Cascade morphology transition in bcc metals
Setyawan, Wahyu; Selby, Aaron P.; Juslin, Niklas; ...
2015-01-01
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 similar to 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,more » is presented for bcc metals.« less
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.
Cascade morphology transition in bcc metals
Setyawan, Wahyu; Selby, Aaron P.; Juslin, Niklas; Stoller, Roger E.; Wirth, Brian D.; Kurtz, Richard J.
2015-01-01
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 similar to 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.
Twinning in nanocrystalline fcc and bcc metals
NASA Astrophysics Data System (ADS)
Boyko, Vladimir S.; Kezerashvili, Roman Ya.
2013-03-01
The deformation twinning in nanocrystalline (nc) face-centered cubic (fcc) metals, body-centered cubic (bcc) metals, and in nc Si is analyzed. The phenomenological approach is used to make a bridge between microscopical mechanisms of twin nucleation and macroscopical characteristics of twinning with different crystal structures and to calculate the grain size range of the twinning propensity, the requisite external stress for twinning propagation in nc polycrystals, and the grain size at which the slip begins to prevail over the twinning. The developed approach allows to derive analytical expressions and estimate lower and and upper limits of grain sizes at which a twinning propensity is occurred. Results of calculations for the nc fcc metals Al, Cu, Ni, Pd, Au, nc bcc metals Ta, Fe, Mo, W, Nb, and nc diamond-cubic Si are compared with the experimental data, otherwise predictions are made.
NASA Astrophysics Data System (ADS)
Zhang, Hualei; Punkkinen, M. P. J.; Johansson, Börje; Hertzman, Staffan; Vitos, Levente
2010-05-01
The elastic properties of ferromagnetic Fe1-xMx ( M=Al , Si, V, Cr, Mn, Co, Ni, and Rh; 0≤x≤0.1 ) random alloys in the body-centered-cubic (bcc) crystallographic phase have been studied using the all-electron exact muffin-tin orbitals method in combination with the coherent-potential approximation. The theoretical lattice parameters and the single-crystal elastic constants agree well with the available experimental data. The most significant alloying effects are found for Al, Si, and Ni additions. All elements enlarge the lattice parameter and decrease the C11 , C12 , and C' elastic constants and the bulk modulus of bcc Fe. At the same time, C44 is found to increase with Al, Si, V, Cr, or Mn and remain nearly constant with Co, Ni, and Rh. Accordingly, the elastic anisotropy of bcc Fe increases with all alloying elements considered here. The calculated alloying effects on the single-crystal elastic constants are shown to originate from volume effects in combination with the peculiar electronic structure of bcc Fe.
Improving the ductility of nanocrystalline bcc metals.
Farkas, Diana; Hyde, Brian
2005-12-01
Nanocrystalline metals present extremely high yield strengths but limited ductility. Using atomistic simulations, we show that the fracture resistance of bcc nanocrystalline materials increases with decreasing grain size below a critical grain size. There appears to be a "most brittle" grain size corresponding to the "strongest size" that has been postulated. Impurities that strengthen the grain boundaries can improve ductility significantly for the relatively larger grain sizes, whereas ductility decreases for the smallest grain sizes.
GW study of the metal-insulator transition of bcc hydrogen
Li, Je-luen; Rignanese, G.-M.; Chang, Eric K.; Blase, Xavier; Louie, Steven G.
2002-01-31
We study the metal-insulator transition in a model Mott system, a bcc hydrogen solid, by performing ab initio quasiparticle band-structure calculations within the GW approximation for a wide range of lattice constants. The value of the critical electron density n-sub c is consistent with Mott's original criterion. For smaller lattice constants, our spin-polarized GW results agree well with previous variational quantum Monte Carlo calculations. For large lattice constants, the computed quasiparticle band gap corresponds to the difference between the ionization energy and electron affinity of an isolated hydrogen atom. Near the metal-insulator transition, we investigate the quality of the quasiparticle wave functions obtained from different starting approximations in density-functional theory. Finally, we gain new insight into the GW method and its applicability to spin-polarized systems, for which several refinements are introduced.
Talati, Mina; Posselt, Matthias; Bonny, Giovanni; Al-Motasem, Ahmed; Bergner, Frank
2012-06-06
The effects of lattice vibration on the thermodynamics of nanosized coherent clusters in bcc-Fe consisting of vacancies and/or copper are investigated within the harmonic approximation. A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by molecular dynamics is applied to obtain the most stable cluster configurations at T = 0 K. The most recent interatomic potential built within the framework of the embedded-atom method for the Fe-Cu system is used. The total free energy of pure bcc-Fe and fcc-Cu as well as the total formation free energy and the total binding free energy of the vacancy-copper clusters are determined for finite temperatures. Our results are compared with the available data from previous investigations performed using many-body interatomic potentials and first-principles methods. For further applications in rate theory and object kinetic Monte Carlo simulations, the vibrational effects evaluated in the present study are included in the previously developed analytical fitting formulae.
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.
Phonon-magnon interactions in BCC iron: A combined molecular and spin dynamics study
Perera, Meewanage Dilina N; Landau, David P; Nicholson, Don M; Stocks, George Malcolm; Eisenbach, Markus; Yin, Junqi; Brown, Greg
2014-01-01
Combining an atomistic many-body potential with a classical spin Hamiltonian pa- rameterized by first principles calculations, molecular-spin dynamics computer sim- ulations were performed to investigate phonon-magnon interactions in BCC iron. Results obtained for spin-spin and density-density dynamic structure factors show that noticeable softening and damping of magnon modes occur due to the presence of lattice vibrations. Furthermore, as a result of the phonon-magnon coupling, addi- tional longitudinal spin wave excitations are observed, with the same frequencies as the longitudinal phonon modes.
Superelasticity in bcc Nanowires by a Reversible Twinning Mechanism
2010-11-29
in bcc nanowires, such as low energy dissipation and low strain hardening. Third, certain refractory bcc nanowires, such as W and Mo, can show SE at...dissipation and low strain hardening. Third, certain refractory bcc nanowires, such as W and Mo, can show SE at very high temperatures, which are...nanowires, such as W and Mo, show SE at very high temperatures, which are higher than almost all of the reported high-temperature SMAs.16,17 Hence, our
Identifying patients at risk for recurrent or advanced BCC.
Hamid, Omid; Goldenberg, Gary
2013-11-01
Basal cell carcinoma (BCC) is a common skin cancer and its incidence is on the rise worldwide. Clinical presentation and histologic examination are used for diagnosis and to stratify BCCs as either low- or high-risk for recurrence or development of advanced disease. A number of surgical and nonsurgical options are available for BCC. BCC is most often managed with a surgical approach, but not all tumors and patients are suitable for surgery. Vismodegib is a recently approved first-in-class hedgehog pathway inhibitor that has expanded options for patients who have locally advanced or metastatic BCC.
Surface orientation dependence of the activation energy of S diffusion in bcc Fe
NASA Astrophysics Data System (ADS)
Barnard, P. E.; Terblans, J. J.; Swart, H. C.
2015-11-01
The formation of vacancies in the low-index orientations of bcc Fe was studied by a combined computational modelling and experimental investigation by making use of density functional theory (DFT), Auger electron spectroscopy (AES), time-of-flight secondary ion mass spectrometry (TOF-SIMS) and X-ray diffraction (XRD). Vacancies were considered to occur as a result of a Schottky defect forming in the bcc Fe lattice. This predicted a surface orientation dependence on the vacancy formation energy and consequently also on the activation energy of diffusion. Activation energies for the segregation of S in the Fe(1 0 0), Fe(1 1 0) and Fe(1 1 1) surface orientations were calculated by DFT modelling as 2.75 eV, 2.86 eV and 1.94 eV respectively. Simulations furthermore revealed a variation in the segregation kinetics of S as a result of the activation energy dependence on the surface orientation. Experimental data obtained by AES, TOF-SIMS and XRD confirmed this variation in the segregation kinetics of S segregation in different Fe orientations. This article provides compelling evidence for the formation of vacancies in bcc Fe to occur via the Schottky defect mechanism, which results in the orientation dependence for the activation energy of diffusion.
Prathumpai, W; Kocharin, K
2016-01-01
Phomalactone, an antibacterial, insecticidal, and herbicidal compound, was produced by insect pathogenic fungi, Ophiocordyceps communis BCC 1842 and BCC 2763, in bioreactors using different carbon and nitrogen sources. Glucose and fructose were preferable for growth and phomalactone production. The highest specific growth rate (μ) of 0.012 hr(-1), the highest biomass yield (Ysx) of 0.38 g DW g(-1) sugar, the highest volumetric sugar consumption rate (qs) of 0.036 g (L hr)(-1), the maximum phomalactone concentration ([Formula: see text]) of 93.30 mg L(-1) at 127 hr, and the highest volumetric production rate of phomalactone (qp) of 0.46 ± 0.12 mg (L d)(-1) were obtained on glucose and sodium nitrate as the sole carbon and nitrogen sources, respectively, by O. communis BCC 1842. In contrast, O. communis BCC 2763 gave lower phomalactone production. This mass phomalactone production is useful for the biological synthesis of a precursor for more broad-range potent analogs such as antitumor, antifungal, and others and for its further biological studies.
Role of {Sigma}5, (210), [001] CSL boundary on displacement cascade in bcc Fe
Nandi, Prithwish K.; Dholakia, Manan; Valsakumar, M. C.
2012-06-05
Molecular dynamics simulations were carried out to understand the role of grain boundaries (GB) on radiation damage in bcc Fe bicrystal. The calculations were performed for a {Sigma}5, (210), [001] symmetric tilt grain boundary for different cases where the primary knock-on atom (PKA) is placed at distances of a{sub csl}, to 15a{sub csl}, from the grain boundary plane. Here, a{sub csl}, is lattice parameter of the coincidence site lattice. Present study shows that the influence of GB on the numbers of surviving defects within a grain is confined within a distance, d{sub opt} < 9a{sub csl}. Our studies also indicate that the grain boundary acts as a reservoir for defects.
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.
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
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.
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.
Interaction in equilibrium plasmas of charged macroparticles located in nodes of cubic lattices
NASA Astrophysics Data System (ADS)
Filippov, A. V.
2016-11-01
Interaction of two charged pointlike macroparticles located at nodes of simple cubic (sc), body-centered cubic (bcc) and face-centered cubic (fcc) lattices in an equilibrium plasma is studied within the linearized Poisson-Boltzmann model. It is shown that the boundary shape has a strong influence on the electrostatic interaction between two macroparticles, which switches from repulsion at small interparticle distances to attraction as it approaches the halflength of a computational cell. It is found that in a case of dust particles arranged in the nodes of the sc, bcc and fcc lattices, the electrostatic force acting on them is equal to zero and the nature of the interaction changes from repulsion to attraction; hence, the infinite sc, bcc and fcc lattices of charged dust particles are thermodynamically stable at rather low temperatures.
The expression levels of the sirtuins in patients with BCC.
Temel, Metin; Koç, Mustafa Nihat; Ulutaş, Saffet; Göğebakan, Bülent
2016-05-01
Basal cell carcinoma (BCC) is the most common tumor in humans. Reduced expression of sirtuins interferes with DNA repair, which may cause mutations and genomic instability, and eventually leads to tumor development. In the present study, we investigate the expression levels of SIRT genes in non-tumoral and tumor tissues of patients with BCC. A total of 27 patients (16 males, 11 females) with BCC were included in the study; the mean age was 65.40 ± 10.74 years and mean follow-up was 2.5 ± 0.5 years. There were multiple synchronous lesions in six patients, and the remaining 21 patients had a single lesion. Tumor and non-tumoral tissue samples were collected from all patients, and mRNA expression levels of SIRT1-7 (Sirt1.1, Sirt1.2, Sirt2, Sirt3, Sirt4, Sirt5, Sirt6, and Sirt7) were examined by real-time PCR. The results showed that expressions of SIRT1.1, SIRT1.2, SIRT4, SIRT5, SIRT6, and SIRT7 mRNAs were unchanged in tumor tissues of BCC patients compared with non-tumoral tissue samples. Importantly, the expressions of SIRT2 and SIRT3 mRNAs were significantly reduced in tumor tissue samples from BCC patients compared with non-tumoral tissues (P = 0.02 and P = 0.03, respectively). In light of the previous reports that have demonstrated a link between SIRT proteins and cancer, our findings suggest that SIRT2 and SIRT3 may plan important roles in BCC pathogenesis and could be candidate prognostic biomarkers for BCC.
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.
Indium-defect interactions in FCC and BCC metals studied using the modified embedded atom method
NASA Astrophysics Data System (ADS)
Zacate, M. O.
2016-12-01
With the aim of developing a transferable potential set capable of predicting defect formation, defect association, and diffusion properties in a wide range of intermetallic compounds, the present study was undertaken to test parameterization strategies for determining empirical pair-wise interaction parameters in the modified embedded atom method (MEAM) developed by Baskes and coworkers. This report focuses on indium-solute and indium-vacancy interactions in FCC and BCC metals, for which a large set of experimental data obtained from perturbed angular correlation measurements is available for comparison. Simulation results were found to be in good agreement with experimental values after model parameters had been adjusted to reproduce as best as possible the following two sets of quantities: (1) lattice parameters, formation enthalpies, and bulk moduli of hypothetical equiatomic compounds with the NaCl crystal structure determined using density functional theory and (2) dilute solution enthalpies in metals as predicted by Miedema's semi-empirical model.
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.
The Néel temperature of a D-dimensional bcc Heisenberg antiferromagnet
NASA Astrophysics Data System (ADS)
Radošević, Slobodan M.; Rutonjski, Milica S.; Pantić, Milan R.; Pavkov-Hrvojević, Milica V.; Kapor, Darko V.; Škrinjar, Mario G.
2011-12-01
The double-time temperature-dependent Green's function method is used to determine the Néel temperature of a Heisenberg antiferromagnet with easy axis XXZ anisotropy on a D-dimensional bcc lattice. Exact equations within the random phase approximation (RPA) and Callen approximation (CA) in terms of generalized hypergeometric functions valid for arbitrary D, S, and η≥1 are given. Analytical and numerical results presented here strongly suggest that, for D≥2, the CA gives a higher critical temperature. It is also shown that the RPA set of self-consistent equations yields a Néel temperature closer to the experimental value for compound (CH 3NH 3) 2MnCl 4.
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.
Thermodynamics of bcc metals in phase-field-crystal models.
Jaatinen, A; Achim, C V; Elder, K R; Ala-Nissila, T
2009-09-01
We examine the influence of different forms of the free-energy functionals used in the phase-field-crystal (PFC) model, and compare them with the second-order density-functional theory (DFT) of freezing, by using bcc iron as an example case. We show that there are large differences between the PFC and the DFT and it is difficult to obtain reasonable parameters for existing PFC models directly from the DFT. Therefore, we propose a way of expanding the correlation function in terms of gradients that allows us to incorporate the bulk modulus of the liquid as an additional parameter in the theory. We show that this functional reproduces reasonable values for both bulk and surface properties of bcc iron, and therefore it should be useful in modeling bcc materials. As a further demonstration, we also calculate the grain boundary energy as a function of misorientation for a symmetric tilt boundary close to the melting transition.
Hyperfine-field spectrum of epitaxially grown bcc cobalt
NASA Astrophysics Data System (ADS)
Riedi, P. C.; Dumelow, T.; Rubinstein, M.; Prinz, G. A.; Qadri, S. B.
1987-09-01
The hyperfine-field spectrum of the bcc phase of a 357-romanÅ-thick metallic cobalt film, epitaxially grown on a GaAs substrate, has been determined by spin-echo nuclear magnetic resonance. The peak of the distribution of hyperfine fields in bcc Co occurs at 167 MHz, much lower than the value found for fcc Co (217 MHz), suggesting that the moment in the bcc phase is lower than that of the fcc phase, in agreement with the measurements of Prinz, but in disagreement with recent theoretical calculations (assuming that no significant structural differences exist between theory and experiment). The full width of the distribution is 75 MHz, seven times greater than that found in thin fcc Co films. X-ray rocking-curve measurements yield a linewidth of 118 arc seconds, implying too low a dislocation density to explain the observed NMR line broadening.
Formation of pentagonal atomic chains in BCC Fe nanowires
NASA Astrophysics Data System (ADS)
Sainath, G.; Choudhary, B. K.
2016-12-01
For the first time, we report the formation of pentagonal atomic chains during tensile deformation of ultra thin BCC Fe nanowires. Extensive molecular dynamics simulations have been performed on <100>/{110} BCC Fe nanowires with different cross section width varying from 0.404 to 3.634 nm at temperatures ranging from 10 to 900 K. The results indicate that above certain temperature, long and stable pentagonal atomic chains form in BCC Fe nanowires with cross section width less than 2.83 nm. The temperature, above which the pentagonal chains form, increases with increase in nanowire size. The pentagonal chains have been observed to be highly stable over large plastic strains and contribute to high ductility in Fe nanowires.
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.
Practical box splines for reconstruction on the body centered cubic lattice.
Entezari, Alireza; Van De Ville, Dimitri; Möeller, Torsten
2008-01-01
We introduce a family of box splines for efficient, accurate and smooth reconstruction of volumetric data sampled on the Body Centered Cubic (BCC) lattice, which is the favorable volumetric sampling pattern due to its optimal spectral sphere packing property. First, we construct a box spline based on the four principal directions of the BCC lattice that allows for a linear C(0) reconstruction. Then, the design is extended for higher degrees of continuity. We derive the explicit piecewise polynomial representation of the C(0) and C(2) box splines that are useful for practical reconstruction applications. We further demonstrate that approximation in the shift-invariant space---generated by BCC-lattice shifts of these box splines---is {twice} as efficient as using the tensor-product B-spline solutions on the Cartesian lattice (with comparable smoothness and approximation order, and with the same sampling density). Practical evidence is provided demonstrating that not only the BCC lattice is generally a more accurate sampling pattern, but also allows for extremely efficient reconstructions that outperform tensor-product Cartesian reconstructions.
NASA Astrophysics Data System (ADS)
Luo, Hongzhi; Xin, Yuepeng; Ma, Yuexing; Liu, Bohua; Meng, Fanbin; Liu, Heyan; Liu, Enke; Wu, Guangheng
2016-12-01
Fe2NiSi FCC phase has been prepared by ball-milling successfully, which is different from the BCC Heusler phase prepared by arc-melting in previous literatures. The FCC Fe2NiSi is a ferromagnet with a lattice constant of 3.58 Å. The phase stability of the FCC and BCC Fe2NiSi has been compared by first-principles calculations. It has been found that the FCC structure has a lower total energy compared with the highly-ordered Heusler structures XA and L21, that is the reason why the FCC phase can be prepared by ball-milling. However, the Fe (A)-Ni (C) disorder in the BCC XA structure can lower its total energy further and make it smaller than the FCC phase. So the most stable structure in Fe2NiSi is L21B, as has been observed in the arc-melting sample. This can be explained from their DOS structures. The calculated total moments for the FCC and BCC phases agree with their Ms at 5 K quite well.
Fcc-bcc transition for Yukawa interactions determined by applied strain deformation.
Hoy, Robert S; Robbins, Mark O
2004-05-01
Calculations of the work required to transform between bcc and fcc phases yield a high-precision bcc-fcc transition line for monodisperse point Yukawa (screened-Coulomb) systems. Our results agree qualitatively but not quantitatively with recently published simulations and phenomenological criteria for the bcc-fcc transition. In particular, the bcc-fcc-fluid triple point lies at a higher inverse screening length than previously reported.
Nonadiabaticity in the iron bcc to hcp phase transformation.
Johnson, Donald F; Carter, Emily A
2008-03-14
Iron is known to undergo a pressure-induced phase transition from the ferromagnetic (FM) body-centered-cubic (bcc) alpha-phase to the nonmagnetic (NM) hexagonal-close-packed (hcp) epsilon-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.
Identifying self-interstitials of bcc and fcc crystals in molecular dynamics
NASA Astrophysics Data System (ADS)
Bukkuru, S.; Bhardwaj, U.; Warrier, M.; Rao, A. D. P.; Valsakumar, M. C.
2017-02-01
Identification of self-interstitials in molecular dynamics (MD) simulations is of critical importance. There exist several criteria for identifying the self-interstitial. Most of the existing methods use an assumed cut-off value for the displacement of an atom from its lattice position to identify the self-interstitial. The results obtained are affected by the chosen cut-off value. Moreover, these chosen cut-off values are independent of temperature. We have developed a novel unsupervised learning algorithm called Max-Space Clustering (MSC) to identify an appropriate cut-off value and its dependence on temperature. This method is compared with some widely used methods such as effective sphere (ES) method and nearest neighbor sphere (NNS) method. The cut-off radius obtained using our method shows a linear variation with temperature. The value of cut-off radius and its temperature dependence is derived for five bcc (Cr, Fe, Mo, Nb, W) and six fcc (Ag, Au, Cu, Ni, Pd, Pt) crystals. It is seen that the ratio of the cut-off values "r" to the lattice constant "a" lies between 0.23 and 0.3 at 300 K and this ratio is on an average smaller for the fcc crystals. Collision cascade simulations are carried out for Primary knock-on Atom (PKA) energies of 5 keV in Fe (at 300 K and 1000 K) and W (at 300 K and 2500 K) and the results are compared using the various methods.
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
NASA Astrophysics Data System (ADS)
Kadkhodaei, Sara; Hong, Qi-Jun; van de Walle, Axel
2017-02-01
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and structural materials. The thermodynamics of these phases have proven challenging to handle by atomistic computational thermodynamic techniques due to the occurrence of constant anharmonicity-driven hopping between local low-symmetry distortions, while maintaining a high-symmetry time-averaged structure. To compute the free energy in such phases, we propose to explore the system's potential-energy surface by discrete sampling of local minima by means of a lattice gas Monte Carlo approach and by continuous sampling by means of a lattice dynamics approach in the vicinity of each local minimum. Given the proximity of the local minima, it is necessary to carefully partition phase space by using a Voronoi tessellation to constrain the domain of integration of the partition function in order to avoid double counting artifacts and enable an accurate harmonic treatment near each local minima. We consider the bcc phase of titanium as a prototypical example to illustrate our approach.
First-principles study of fcc-Ag/bcc-Fe interfaces
NASA Astrophysics Data System (ADS)
Lu, Song; Hu, Qing-Miao; Punkkinen, Marko P. J.; Johansson, Börje; Vitos, Levente
2013-06-01
Ab initio calculations are employed to determine the lower and upper bounds of the interfacial energy and work of separation of a fcc-Ag/bcc-Fe interface. The strain-free interfacial energy of the coherent interface is taken as the lower bound and the interfacial energy of the commensurate incoherent interface as the upper bound of the interfacial energy of a realistic semicoherent interface. The latter is estimated by applying an averaging scheme based on the interfacial energies obtained for the coherent interfaces. Similar calculations are performed for determining the bounds of the work of separation. We justify the use of the averaging scheme by carrying out large supercell calculations for a semicoherent interface. For a Fe(110)/Ag(111) semicoherent interface, we show that taking either Fe or Ag as the underlying lattice, our averaging scheme can yield a reasonable estimation of the work of separation of the semicoherent interface. However, when taking Ag as the underlying lattice, the averaged interfacial energy of the semicoherent interface is significantly underestimated due to the magnetism. The structure and magnetism at the coherent and semicoherent interfaces are discussed.
Ginzburg-Landau-type multiphase field model for competing fcc and bcc nucleation.
Tóth, G I; Morris, J R; Gránásy, L
2011-01-28
We address crystal nucleation and fcc-bcc phase selection in alloys using a multiphase field model that relies on Ginzburg-Landau free energies of the liquid-fcc, liquid-bcc, and fcc-bcc subsystems, and determine the properties of the nuclei as a function of composition, temperature, and structure. With a realistic choice for the free energy of the fcc-bcc interface, the model predicts well the fcc-bcc phase-selection boundary in the Fe-Ni system.
Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations
NASA Astrophysics Data System (ADS)
Li, Xiaoqing; Schönecker, Stephan; Zhao, Jijun; Vitos, Levente; Johansson, Börje
2017-01-01
We systematically investigate elastic anharmonic behavior in ferromagnetic body-centered cubic (bcc) Fe and Fe1 -xMx (M =Al , V, Cr, Co, or Ni) random alloys by means of density-functional simulations. To benchmark computational accuracy, three ab initio codes are used to obtain the complete set of second- and third-order elastic constants (TOECs) for bcc Fe. The TOECs of Fe1 -xMx alloys are studied employing the first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. It is found that the alloying effects on C111,C112 , and C123, which are governed by normal strains only, are more pronounced than those on C144,C166 , and C456, which involve shear strains. Remarkably, the magnitudes of all TOECs but C123 decrease upon alloying with Al, V, Cr, Co, or Ni. Using the computed TOECs, we study compositional effects on the pressure derivatives of the effective elastic constants (d Bi j/d P ), bulk (d K /d P ), and shear moduli (d G /d P ) and derive longitudinal acoustic nonlinearity parameters (β ). Our predictions show that the pressure derivatives of K and G decrease with x for all solute elements and reveal a strong correlation between the compositional trends on d K /d P and d G /d P arising from the fact that alloying predominantly alters d B11/d P . The sensitivity of d B11/d P to composition is attributed to intrinsic alloying effects as opposed to lattice parameter changes accompanying solute addition. For Fe and the considered Fe-based alloys, β along high-symmetry directions orders as β [111 ]>β [100 ]>β [110 ] , and alloying increases the directional anisotropy of β but reduces its magnitude.
Sanati, M; Albers, R C; Lookman, T; Saxena, A
2011-07-27
The phase stability and site occupancy of bcc (body centered cubic) Nb(5)Al and slightly rearranged atomic structures have been examined by means of first-principles calculations. In order to use first-principles methods, a periodic cell is required and we used ordered Nb(5)Al compounds as a tractable example of a low Al concentration Nb(1 - x)Al(x) alloy (in this case, for about 17 at.% Al). The instability against an ω-structure atomic displacement was also studied, since this structure is detrimental to ductility. Mulliken population analysis was used to provide an understanding of the hybridization between the atoms and the electronic origin of the site occupancy and instability of the underlying bcc structures. By making calculations for several different configurations of the Nb-Al system we estimated the strengths of the Nb-Nb and Nb-Al bonds. It is shown that the stability of the underlying bcc phases is directly related to Nb-Nb and Nb-Al first-nearest-neighbor interactions. The first-principles calculations were extended to finite temperature by including various contributions to the free energy. In particular, the vibrational free energy was calculated within the quasiharmonic approximation, and it is shown that the contribution of the low energy modes to the lattice entropy helps to stabilize ordered bcc phases against ω-type phase transformations. Semi-quasi-random structures were employed to study the stability of the ordered and disordered bcc phases. Our study showed, in agreement with experiment, that the ω, ordered, and disordered phases can coexist in a nonequilibrium state at finite temperature.
Coordination chemistry of 1,4-bis-carboxymethylcyclam, H(2)(1,4-bcc).
Tonei, Deborah M; Ware, David C; Brothers, Penelope J; Plieger, Paul G; Clark, George R
2006-01-07
Zinc metal reduction of the cobalt(III) complex [Co(1,4-bcc)](+) (1,4-bcc = 1,4-bis-carboxymethylcyclam) produces the corresponding cobalt(II) complex which crystallises as the coordination polymer {[Co(1,4-bcc)]ZnCl(2)}(n). A method has been developed for removal of the cobalt(III) ion from [Co(1,4-bcc)](+) and isolation of the free ligand as its hydrochloride salt, H(2)(1,4-bcc).4HCl. This has been used for the preparation of new metal complexes, and the syntheses and characterisation of the copper(ii), nickel(ii), zinc(ii) and chromium(iii) complexes containing the 1,4-bcc ligand are described. X-Ray crystal structures of {[Co(1,4-bcc)]ZnCl(2)}(n).2.5H(2)O, {[Cu(1,4-bcc)]CuCl(2)}(n).0.25MeOH.H(2)O and [Cu(1,4-bcc)H]ClO(4) show the complexes to have the trans(O) geometry of the 1,4-bcc ligand, while the structure of [Cr(1,4-bcc)H(0.5)](ClO(4))(1.5).EtOH exhibits the cis(O) configuration.
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.
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.
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.
Strain relief of heteroepitaxial bcc-Fe(001) films.
Wedler, G; Schneider, C M; Trampert, A; Koch, R
2004-12-03
The strain relief of heteroepitaxial bcc-Fe(001) films, deposited at 520-570 K onto MgO(001), has been investigated by scanning tunneling microscopy. In accordance with real-time stress measurements, the tensile misfit strain is relieved during coalescence of flat, mainly 2-3 monolayers (ML) high Fe islands at the high thickness of approximately 20 ML. To accommodate the misfit between merging strain-relaxed islands, a network of 1/2[111] screw dislocations is formed. A strong barrier for dislocation glide--which is typical for bcc metals--is most likely responsible for the big delay in strain relief of Fe/MgO(001), since only the elastic energy of the uppermost layer(s) is available for the formation of an energy-costly intermediate layer.
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.
Student Opinion Survey, 1976. Research Report: BCC 1-77.
ERIC Educational Resources Information Center
Eagle, Norman
A student opinion survey was administered to a sample of 1,100 students at Bronx Community College (BCC) in 1976. Respondent ethnicity distribution was 46.2% black, 29.1% hispanic, 17.0% white, 1.5% Oriental, and 6.3% other. More than half of the respondents were in either liberal arts and music (42.8%) or business curricula (21.8%). Results…
Magnetism in bcc and fcc Fe with carbon and manganese.
Medvedeva, N I; Van Aken, D; Medvedeva, J E
2010-08-11
Density functional theory calculations were performed to study the structure and magnetic properties of bcc (α) and fcc (γ) Fe with 3 at.% carbon and manganese impurities. We find that all bcc-based Fe, Fe-C and Fe-Mn-C phases exhibit a ferromagnetic (FM) ground state, while the antiferromagnetic double-layer (AFMD) state is lowest in energy within the collinear spin approach in fcc Fe, Fe-C and Fe-Mn-C phases. However, the carbon and manganese impurities affect the local magnetic interactions significantly. The states with opposite manganese magnetic moments are quasi-degenerate in bcc Fe-Mn alloy, whereas octa-site carbon stabilizes ferromagnetic coupling of the nearest manganese atom with the Fe host. We demonstrate that the antiferromagnetic (AFM) fcc Fe-C and Fe-Mn-C alloys are intrinsically inhomogeneous magnetic systems. Carbon frustrates the local magnetic order by reorientation of magnetic moments of the nearest Mn and Fe atoms, and favors their ferromagnetic coupling. The competition between ferromagnetic and antiferromagnetic Fe-Fe and Fe-Mn interactions and the local magnetovolume instability near carbon may give rise to the spin-glass-like regions observed in austenitic Fe-Mn-C alloys.
NASA Astrophysics Data System (ADS)
Wehrenberg, Christopher
2013-10-01
Laue diffraction experiments were used to directly observe the strain relaxation process in Ta shock compressed along the [001] direction. The unit cell aspect ratio was measured from Laue patterns at times ranging 0.1 to 1.6 ns relative to the shock wave entering the Ta sample. For 50 GPa shocks, the aspect ratio increases asymptotically to a value of 0.95 over the course of ~1 ns. The 1 ns time scale is on the order of predictions of the relaxation time scale made using the Livermore multiscale strength model [Rudd, R SCCM 2011]. In contrast, ultra-fast (less than 10 ps) relaxation times are expected above the homogeneous nucleation threshold. Consistent with this behavior, Ta subjected to shocks at 90 GPa relaxes faster than the resolution of the diffraction experiments (approximately 150 ps). As the relaxation time will be dependent on the dislocation density, one can infer a dislocation density behind the 50 GPa shock front. Dislocation densities estimated in this manner agree with in an order of magnitude both with predictions by the multiscale model and with residual dislocation densities observed in post-mortem samples. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Role of lipase in Burkholderia cepacia complex (Bcc) invasion of lung epithelial cells.
Mullen, T; Markey, K; Murphy, P; McClean, S; Callaghan, M
2007-12-01
The Burkholderia cepacia complex (Bcc) is a group of ten closely related species associated with life-threatening infection in cystic fibrosis (CF). These bacteria are highly antibiotic resistant, with some strains transmissible, and in a subgroup of patients, they can cause a rapid and fatal necrotising pneumonia. The Bcc organisms produce a range of exoproducts with virulence potential, including exopolysaccharide, proteases and lipases. Many members of the Bcc are also capable of epithelial cell invasion, although the mechanism(s) involved are poorly understood. This study investigates a role for Bcc lipase in epithelial cell invasion by Bcc strains. Lipase activity was measured in eight species of the Bcc. Strains that produced high levels of lipase were predominantly from the B. multivorans and B. cenocepacia species. Pre-treatment of two epithelial cell lines with Bcc lipase significantly increased invasion by two B. multivorans strains and one B. cenocepacia strain and did not affect either plasma membrane or tight junction integrity. Inhibition of Bcc lipase production by the lipase inhibitor Orlistat significantly decreased invasion by both B. multivorans and B. cenocepacia strains in a concentration-dependent manner. This study demonstrates the extent of lipase production across the Bcc and establishes a potential role for lipase in Bcc epithelial cell invasion.
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
2015-09-07
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.
Creutz, M.
1984-01-01
After reviewing some recent developments in supercomputer access, the author discusses a few areas where perturbation theory and lattice gauge simulations make contact. The author concludes with a brief discussion of a deterministic dynamics for the Ising model. This may be useful for numerical studies of nonequilibrium phenomena. 13 references.
Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys
NASA Astrophysics Data System (ADS)
Zhang, Hualei; Johansson, Börje; Vitos, Levente
2009-06-01
Using the ab initio exact muffin-tin orbitals method in combination with the coherent-potential approximation, we have calculated the elastic parameters of ferromagnetic Fe1-mMgm (0≤m≤0.1) and Fe1-cCrc (0≤c≤0.2) random alloys in the body-centered cubic (bcc) crystallographic phase. Results obtained for Fe1-cCrc demonstrate that the employed theoretical approach accurately describes the experimentally observed composition dependence of the polycrystalline elastic moduli of Fe-rich alloys encompassing maximum ˜10% Cr. The elastic parameters of Fe-Cr alloys are found to exhibit anomalous composition dependence around 5% Cr. The immiscibility between Fe and Mg at ambient conditions is well reproduced by the present theory. The calculated lattice parameter for the Fe-Mg regular solid solution increases by ˜1.95% when 10% Mg is introduced in Fe, which corresponds approximately to 11% decrease in the average alloy density, in perfect agreement with the experimental finding. At the same time, we find that all of the elastic parameters of bcc Fe-Mg alloys decrease almost linearly with increasing Mg content. The present results show a much stronger alloying effect for Mg on the elastic properties of α-Fe than that for Cr. Our results call for further experimental studies on the mechanical properties of the Fe-Mg system.
Two synchronous periungual BCC treated with Mohs surgery. Nail polish related?
Dika, Emi; Patrizi, Annalisa; Fanti, Pier Alessandro; Alessandrini, Aurora; Sorci, Rita; Piraccini, Bianca Maria; Vaccari, Sabina; Misciali, Cosimo; Maibach, Howard I
2013-06-01
Basal cell carcinoma (BCC), the most frequent malignant skin tumor observed in Caucasian adults, especially males, occurs mainly in sun-exposed areas of the body. BCC in the periungual tissues, such as proximal nail fold, nail matrix, nail bed and hyponychium, is rarely reported. We report a patient with two synchronous BCC of the periungual tissue localized in the IV and V fingernail, effectively treated with Mohs micrographic surgery.
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.
NASA Astrophysics Data System (ADS)
Perlovich, Yu. A.; Isaenkova, M. G.; Krymskaya, O. A.; Morozov, N. S.
2016-10-01
Based on data of X-ray texture analysis of hot-rolled BCC materials it was shown that the layerwise texture inhomogeneity of products is formed during their manufacturing. The effect can be explained by saturation with interstitial impurities of the surface layer, resulting in dynamical deformation aging (DDA). DDA prevents the dislocation slip under rolling and leads to an increase of lattice parameters in the external layer. The degree of arising inhomogeneity correlates with the tendency of hot-rolled sheets and obtained therefrom tubes to stress-corrosion cracking under exploitation, since internal layers have a compressive effect on external layers, and prevents opening of corrosion cracks at the tube surface.
NASA Technical Reports Server (NTRS)
Wilczek, Frank
1987-01-01
A simple heuristic proof of the Nielsen-Ninomaya theorem is given. A method is proposed whereby the multiplication of fermion species on a lattice is reduced to the minimal doubling, in any dimension, with retention of appropriate chiral symmetries. Also, it is suggested that use of spatially thinned fermion fields is likely to be a useful and appropriate approximation in QCD - in any case, it is a self-checking one.
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.
Cadinane sesquiterpenoids from the basidiomycete Stereum cf. sanguinolentum BCC 22926.
Bunyapaiboonsri, Taridaporn; Yoiprommarat, Seangaroon; Nopgason, Rujirek; Komwijit, Somjit; Veeranondha, Sukitaya; Puyngain, Pucharapa; Boonpratuang, Thitiya
2014-09-01
Stereumins Q-U, together with known stereumins A, B, K, L, and N, as well as ent-strobilols E and G were isolated from the culture of Stereum cf. sanguinolentum BCC 22926. Their structures were elucidated by extensive spectroscopic analyses. The absolute configurations of stereumins A and Q, as well as ent-strobilol E were established by application of the modified Mosher's method. Stereumin T displayed antibacterial activity against Bacilluscereus with a MIC value of 3.97μM.
Nonequilibrium phase transformations in bcc titanium and niobium alloys
NASA Astrophysics Data System (ADS)
Doherty, Kevin James
The major goal throughout this entire study was to find a bulk beta-titanium amorphous system. In this case, the feasibility of bulk amorphization by destabilizing the crystalline phase in bcc titanium alloys is developed. The binary Ti-Cr system was previously reported, by others, to undergo spontaneous vitrification. This work was later proven to be irreproducible by several other groups. With the proper alloying additions to the Ti-Cr system, the resultant bcc matrix is extremely unstable, however, the formation of alpha, o, and intermetallics is inhibited. Powders of the complex system Ti65Cr13Cu 16Mn4Fe2 transform to a fully amorphous structure after just 3 to 4 hours of mechanical milling. In bulk, this system forms nanoscale disordered regions, totaling 20 to 30% of the microstructure, upon annealing of the metastable bcc phase. The phase separation, beta → beta + beta' accompanies this transformation and induces strain into the matrix. Analytical high resolution transmission electron microscopy (TEM) is used to characterize the decomposition behavior by obtaining physical measurements of the microstructure and chemistry, and to determine the mechanism of the phase separation. High resolution and analytical TEM data map the development of successive chromium rich (copper poor) and chromium poor (copper rich) regions formed in <100> directions during heat treatment. This reaction is shown to occur by spinodal decomposition. A known bcc, binary spinodal decomposition system, Nb-Zr, was chosen as a reference system to verify the spinodal mechanism in the 5-component titanium system and to validate the use of analytical TEM to characterize spinodal decomposition. The Ti-Cr system is also investigated for comparison with the complex Ti-Cr-Cu-Mn-Fe system and to resolve some of the issues presented during the earlier spontaneous vitrification studies. Finally, a combination of high resolution TEM and chemical analysis is utilized to differentiate between the
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.
Li, Xiaojie; Schönecker, Stephan; Li, Ruihuan; Li, Xiaoqing; Wang, Yuanyuan; Zhao, Jijun; Johansson, Börje; Vitos, Levente
2016-06-03
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.
Bcc crystal-fluid interfacial free energy in Yukawa systems.
Heinonen, V; Mijailović, A; Achim, C V; Ala-Nissila, T; Rozas, R E; Horbach, J; Löwen, H
2013-01-28
We determine the orientation-resolved interfacial free energy between a body-centered-cubic (bcc) crystal and the coexisting fluid for a many-particle system interacting via a Yukawa pair potential. For two different screening strengths, we compare results from molecular dynamics computer simulations, density functional theory, and a phase-field-crystal approach. Simulations predict an almost orientationally isotropic interfacial free energy of 0.12k(B)T/a(2) (with k(B)T denoting the thermal energy and a the mean interparticle spacing), which is independent of the screening strength. This value is in reasonable agreement with our Ramakrishnan-Yussouff density functional calculations, while a high-order fitted phase-field-crystal approach gives about 2-3 times higher interfacial free energies for the Yukawa system. Both field theory approaches also give a considerable anisotropy of the interfacial free energy. Our result implies that, in the Yukawa system, bcc crystal-fluid free energies are a factor of about 3 smaller than face-centered-cubic crystal-fluid free energies.
22 CFR 41.33 - Nonresident alien Canadian border crossing identification card (BCC).
Code of Federal Regulations, 2012 CFR
2012-04-01
... 22 Foreign Relations 1 2012-04-01 2012-04-01 false Nonresident alien Canadian border crossing... Nonresident alien Canadian border crossing identification card (BCC). (a) Validity of Canadian BCC. A Canadian....122, or if the consular or immigration officer determines that the alien to whom any such document...
A Demographic Profile of Incoming Matriculated Students, Fall, 1977. Research Report: BCC 3-77.
ERIC Educational Resources Information Center
Bronx Community Coll., NY.
Demographic data were compiled on incoming fall 1977 freshmen at Bronx Community College (BCC), including sex, age, ethnic group, veteran status, satisfaction with BCC curriculum, highest expected educational level, number living in household, parental education, total household income, counseling requests, marital status, employment status, and…
ERIC Educational Resources Information Center
Rothfarb, Sylvia H.; And Others
A three-year longitudinal study of bilingual curriculum content (BCC) was initiated in the 1983-84 school year to assess alternative strategies for teaching curriculum content to Limited English Proficient (LEP) students in Dade County (Florida) Public Schools. The BCC strategy (in which content subjects are taught bilingually) was contrasted with…
22 CFR 41.33 - Nonresident alien Canadian border crossing identification card (BCC).
Code of Federal Regulations, 2010 CFR
2010-04-01
... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Nonresident alien Canadian border crossing... Nonresident alien Canadian border crossing identification card (BCC). (a) Validity of Canadian BCC. A Canadian....122, or if the consular or immigration officer determines that the alien to whom any such document...
22 CFR 41.33 - Nonresident alien Canadian border crossing identification card (BCC).
Code of Federal Regulations, 2011 CFR
2011-04-01
... 22 Foreign Relations 1 2011-04-01 2011-04-01 false Nonresident alien Canadian border crossing... Nonresident alien Canadian border crossing identification card (BCC). (a) Validity of Canadian BCC. A Canadian....122, or if the consular or immigration officer determines that the alien to whom any such document...
22 CFR 41.33 - Nonresident alien Canadian border crossing identification card (BCC).
Code of Federal Regulations, 2013 CFR
2013-04-01
... 22 Foreign Relations 1 2013-04-01 2013-04-01 false Nonresident alien Canadian border crossing... Nonresident alien Canadian border crossing identification card (BCC). (a) Validity of Canadian BCC. A Canadian....122, or if the consular or immigration officer determines that the alien to whom any such document...
22 CFR 41.33 - Nonresident alien Canadian border crossing identification card (BCC).
Code of Federal Regulations, 2014 CFR
2014-04-01
... 22 Foreign Relations 1 2014-04-01 2014-04-01 false Nonresident alien Canadian border crossing... Nonresident alien Canadian border crossing identification card (BCC). (a) Validity of Canadian BCC. A Canadian....122, or if the consular or immigration officer determines that the alien to whom any such document...
Dessinioti, Clio; Plaka, Michaela; Stratigos, Alexander J
2014-05-01
The need for effective treatment of patients with locally advanced or metastatic basal cell carcinoma (BCC), in conjunction with major advances in the elucidation of the molecular basis of this tumor has led to the advent of new targeted therapies - namely, hedgehog inhibitors. The rationale for their use in patients with advanced BCC is based on their inhibitory effect on the hedgehog pathway, which is aberrantly activated in BCCs due to mutations of its primary components, PTCH1 and SMO genes. Vismodegib (GDC-0449) is an orally bioavailable hedgehog pathway inhibitor that selectively inhibits SMO. The ERIVANCE BCC study is a Phase II, international, multicenter clinical trial evaluating the efficacy and safety of vismodegib 150 mg once daily in patients with locally advanced or metastatic BCC. Vismodegib has been approved for the treatment of adult patients with metastatic BCC, or with locally advanced BCC that has recurred following surgery or who are not candidates for surgery or radiation therapy. This article will outline the rationale, design and available results from the ERIVANCE BCC study and discuss the clinical implications of vismodegib in the management of patients with BCC. Challenges regarding vismodegib use include the recurrence of BCC after drug discontinuation, the development of acquired resistance, the dramatic efficacy in patients with Gorlin syndrome, and class-related drug toxicity. Ongoing clinical trials aim to explore the role of vismodegib in the neoadjuvant setting prior to surgery, the potential use of alternate dosing regimens in order to limit chronic adverse events, as well as the identification of patients with BCC that are more likely to respond to this targeted therapy based on genotypic and/or phenotypic characteristics.
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
Finite-temperature magnetism in bcc Fe under compression.
Sha, Xianwei; Cohen, R E
2010-09-22
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.
Atomistic modeling of carbon Cottrell atmospheres in bcc iron.
Veiga, R G A; Perez, M; Becquart, C S; Domain, C
2013-01-16
Atomistic simulations with an EAM interatomic potential were used to evaluate carbon-dislocation binding energies in bcc iron. These binding energies were then used to calculate the occupation probability of interstitial sites in the vicinity of an edge and a screw dislocation. The saturation concentration due to carbon-carbon interactions was also estimated by atomistic simulations in the dislocation core and taken as an upper limit for carbon concentration in a Cottrell atmosphere. We obtained a maximum concentration of 10 ± 1 at.% C at T = 0 K within a radius of 1 nm from the dislocation lines. The spatial carbon distributions around the line defects revealed that the Cottrell atmosphere associated with an edge dislocation is denser than that around a screw dislocation, in contrast with the predictions of the classical model of Cochardt and colleagues. Moreover, the present Cottrell atmosphere model is in reasonable quantitative accord with the three-dimensional atom probe data available in the literature.
Plastic anisotropy and dislocation trajectory in BCC metals.
Dezerald, Lucile; Rodney, David; Clouet, Emmanuel; Ventelon, Lisa; Willaime, François
2016-05-25
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.
Electronic origin of solid solution softening in bcc molybdenum alloys.
Medvedeva, N I; Gornostyrev, Yu N; Freeman, A J
2005-04-08
The intrinsic mechanism of solid solution softening in bcc molybdenum alloys due to 5d transition metal additions is investigated on the basis of ab initio electronic-structure calculations that model the effect of alloying elements on the generalized stacking fault (GSF) energies. We demonstrate that additions with an excess of electrons (Re, Os, Ir, and Pt) lead to a decrease in the GSF energy and those with a lack of electrons (Hf and Ta) to its sharp increase. Using the generalized Peierls-Nabarro model for a nonplanar core, we associate the local reduction of the GSF energy with an enhancement of double kink nucleation and an increase of the dislocation mobility, and we reveal the electronic reasons for the observed dependence of the solution softening on the atomic number of the addition.
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.
Free surface damage induced by irradiation of BCC iron
NASA Astrophysics Data System (ADS)
Korchuganov, Aleksandr V.
2016-11-01
The influence of the crystallographic orientation of bcc iron samples on the character of structural changes near the free surface irradiated with ions was studied in the framework of a molecular dynamics method. Irradiation of the (111) surface leads to the formation of craters surrounded by atoms escaped on the surface (adatoms). In the case of the (110) surface irradiation, a vacancy-type dislocation loop with the Burgers vector a <100> or a/2 <111> was formed. The number of adatoms and survived point defects was greater in the sample with the (110) surface than in the sample with the (111) surface for the atomic displacement cascade energies lower than 20 keV. The influence of the irradiated surface orientation on the number of generated point defects decreased with the increasing atomic displacement cascade energy.
Internal friction peaks due to interstitials in bcc alloys
Buck, O.; Carlson, O.N.; Indrawirawan, H.; Brasche, L.J.H.; Peterson, D.T.
1991-01-01
Richter's and Snoek's original works established the existence of an anelastic relaxation produced by a stress-induced interstitial reorientation in bcc metals. This anelastic relaxation, now referred to as a Snoek peak, has been studied extensively and well characterized in the past for the interstitials carbon, nitrogen, and oxygen. The existence of a hydrogen Snoek peak in bcc metals has been a matter of some controversy, however. We have studied relaxation peaks in V, Nb, and V-Nb alloys recently. The alloys have complete mutual solubility and are of interest since they have an extremely high room temperature solid solubility for hydrogen. They also have, over a certain composition range, not shown any hydride phase precipitation at temperatures as low as 4K. Thus, if a hydrogen Snoek peak does exist, it should be found in such alloys. Indeed there is evidence now of a spectrum of hydrogen relaxation peaks below room temperature. Furthermore, there is a large misfit of V in Nb and Nb in V and, possibly, some chemical interaction such that trapping (or antitrapping) of the interstitials at the substitutional sites, causing solute-interstitial peaks, can be characterized. The present paper provides an overview of our observations regarding: the effect of hydrogen on the oxygen and nitrogen Snoek peaks in pure V and Nb, The oxygen relaxation peaks in V-Nb alloys, The hydrogen relaxation spectrum in V-Nb alloys, and the effect of oxygen on the hydrogen relaxation spectrum in V-Nb alloys. 52 refs., 13 figs., 3 tabs.
Interplay between interstitial displacement and displacive lattice transformations
NASA Astrophysics Data System (ADS)
Zhang, Xie; Hickel, Tilmann; Rogal, Jutta; Neugebauer, Jörg
2016-09-01
Diffusionless displacive lattice rearrangements, which include martensitic transformations, are in real materials often accompanied by a displacive drag of interstitials. The interplay of both processes leads to a particular atomistic arrangement of the interstitials in the product phase, which is decisive for its performance. An archetype example is the martensitic transformation in Fe-C alloys. One of the puzzles for this system is that the deviation from the cubic symmetry (i.e., the tetragonality) in the martensite resulting from this interplay is lower than what thermodynamics dictates. In our ab initio approach, the relative motion of C in the transforming lattice is studied with the nudged elastic band method. We prove that an atomic shearlike shuffle mechanism of adjacent (11 2 ¯) Fe layers along the ±[111] bcc directions is essential to achieve a redistribution of C atoms during the fcc → bcc transition, which fully explains the abnormal behavior. Furthermore, the good agreement with experiment validates our method to treat a diffusionless redistribution of interstitials and a displacive rearrangement of the host lattice simultaneously.
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
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.
Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe
NASA Astrophysics Data System (ADS)
Dong, Zhihua; Li, Wei; Chen, Dengfu; Schönecker, Stephan; Long, Mujun; Vitos, Levente
2017-02-01
Using an efficient first-principles computational scheme for paramagnetic body-centered cubic (bcc) and face-centered cubic (fcc) Fe, we investigate the impact of thermal longitudinal spin fluctuations (LSFs) on the thermal lattice expansion. The equilibrium physical parameters are derived from the self-consistent Helmholtz free energy, in which the LSFs are considered within the adiabatic approximation and the anharmonic lattice vibration effect is included using the Debye-Grüneisen model taking into account the interplay between thermal, magnetic, and elastic degrees of freedom. Thermal LSFs are energetically more favorable in the fcc phase than in the bcc one giving a sizable contribution to the linear thermal expansion of γ -Fe. The present scheme leads to accurate temperature-dependent equilibrium Wigner-Seitz radius, bulk modulus, and Debye temperature within the stability fields of the two phases and demonstrates the importance of thermal spin fluctuations in paramagnetic Fe.
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.
Interaction of dislocations with carbon-decorated dislocation loops in bcc Fe: an atomistic study.
Terentyev, Dmitry; Anento, Napoleón; Serra, Anna
2012-11-14
Properties of ferritic Fe-based alloys are highly sensitive to the carbon content dissolved in the matrix because interstitial carbon is known to strongly interact with lattice point defects and dislocations. As a result, the accumulation of radiation defects and its impact on the change of mechanical properties is also affected by the presence of dissolved interstitial carbon. This work contributes to an understanding of how interstitial carbon atoms influence the properties of small dislocation loops, which form directly in collision cascades upon neutron or ion irradiation and are 'invisible' to (i.e. undetectable by) standard experimental techniques applied to reveal nano-structural damage in metals. We have carried out MD simulations to investigate how the trapping of 1/2 inner product 111 dislocation loops at thermally stable carbon-vacancy complexes, known to form under irradiation, affects the interaction of these dislocation loops with dislocations in bcc Fe. We have considered loops of size 1 and 3.5 nm, which represent experimentally invisible and visible defects, respectively. The obtained results point at the strong suppression of the drag of carbon-decorated loops by dislocations. In the case of direct interaction between dislocation and carbon-decorated loops, invisible loops are found to act as obstacles whose strength is at least twice as high compared to that of undecorated ones. Additional strengthening due to the carbon decoration on the visible loops was also regularly registered. The reasons for the additional strengthening have been rationalized and discussed. It is demonstrated that carbon decoration/segregation at dislocation loops affects not only accumulation of radiation damage under prolonged irradiation but also alters the post-irradiation plastic deformation mechanisms. For the first time, we provide evidence that undetectable dislocation loops decorated by carbon do contribute to the radiation hardening.
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.
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.
Random-field Ising model on isometric lattices: Ground states and non-Porod scattering.
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 Δ_{c} at zero temperature with high accuracy. For the SC lattice, our estimate (Δ_{c}=2.278±0.002) is consistent with earlier reports. For the BCC and FCC lattices, Δ_{c}=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 E_{i}(L) for an interface of size L is significantly different for the three lattices. This has important implications for nonequilibrium properties.
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.
Observation of continuous and reversible bcc-fcc phase transformation in Ag/V multilayers
Wei, Q. M.; Liu, X.-Y.; Misra, A.
2011-03-14
A continuous and reversible bcc-fcc phase transformation via a rotation of bcc(110) or fcc(111) planes is observed in the Bain orientation relationship in a sputter deposited V/Ag multilayers using high resolution transmission electron microscopy and analyzed using molecular dynamics simulations. As a result of the continuous phase transformation, an intermediate bct phase connecting the bcc and fcc phases coexists, giving rise to the Bain path. The periodic displacement of atoms occurs in every two adjacent Ag and V layers. The alternating shear stress created by misfit strain is responsible for generating such transformation.
Molecular dynamics study of melting and fcc-bcc transitions in Xe.
Belonoshko, A B; Ahuja, R; Johansson, B
2001-10-15
We have investigated the phase diagram of Xe over a wide pressure-temperature range by molecular dynamics. The calculated melting curve is in good agreement with earlier experimental data. At a pressure of around 25 GPa and a temperature of about 2700 K we find a triple fcc-bcc liquid point. The calculated fcc-bcc boundary is in nice agreement with the experimental points, which, however, were interpreted as melting. This finding suggests that the transition from close-packed to bcc structure might be more common at high pressure and high temperature than was previously anticipated.
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.
Improving ENSO periodicity simulation by adjusting cumulus entrainment in BCC_CSMs
NASA Astrophysics Data System (ADS)
Lu, Bo; Ren, Hong-Li
2016-12-01
The simulation of El Niño-Southern Oscillation (ENSO) phenomenon is a challenging issue for coupled climate models. This study focuses on the ENSO periodicity simulated by Beijing Climate Center Climate System Models (BCC_CSM1.1 and BCC_CSM1.1m) which can reproduce reasonably well ENSO amplitude as observations. However, the major period of ENSO simulated by the BCC_CSMs is around 2.4 years, which is much shorter than that in observations. Compared with other 24 coupled models in Coupled Model Intercomparison Project Phase 5 (CMIP5), BCC_CSMs produce a very unrealistic ENSO peak period. Such a bias in simulating periodicity is suggested as a consequence of the severely underestimated air-sea coupling intensity in BCC_CSMs. To test this hypothesis, a quantitative method is developed to diagnose the linear ENSO frequency. As an effort to improve the ENSO simulation in BCC_CSMs, three experiments are performed with varying entrainment rates in the cumulus convection parameterization scheme of BCC_CSM1.1m. A more realistic ENSO period of about 3.3 years can be generated by the model with an inflated entrainment rate. When the cumulus entrainment is increased by 10%, the ENSO-related convective precipitation will enhance in the equatorial central to eastern Pacific. This anomalous convective heating induces an intensified surface westerly wind stress to the west of the anomalous convection center and as a result, the air-sea coupling intensity becomes larger, which contributes to a longer period of ENSO based on previous theories. In addition, the pronounced eastward extension of ENSO-related surface wind stress could also be the secondary factor to generate a lower frequency of ENSO in BCC_CSMs. Our study proposes a method to reduce the biases in ENSO periodicity simulation and puts more insights into the importance of adjusting atmospheric convection to reproduce ENSO properties in coupled model.
Detection of helium bubble formation at fcc-bcc interfaces using neutron reflectometry
NASA Astrophysics Data System (ADS)
Kashinath, A.; Wang, P.; Majewski, J.; Baldwin, J. K.; Wang, Y. Q.; Demkowicz, M. J.
2013-07-01
We use neutron reflectometry to find the critical helium (He) fluence required to form He bubbles at interfaces between fcc and bcc metals. Our findings are in agreement with previous experimental as well as modeling results and provide evidence for the presence of stable He platelets at fcc-bcc interfaces prior to bubble formation. The stable storage of He in interfacial platelets may provide the basis for the design of materials with increased resistance to He-induced degradation.
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.
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.
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: Pm3̄m; 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. Moreover, the Ewing relation obtained from the bcc dataset also provides a reasonable description of the B2 data.
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
NASA Astrophysics Data System (ADS)
Lin, Yi-Shen; Mrovec, M.; Vitek, V.
2016-12-01
In bond-order potentials (BOPs) for transition metals only the bonding mediated by the d electrons is included explicitly and the covalent part of the cohesive energy is evaluated using Slater-Koster dd bond integrals. However, the effect of s electrons with orbitals centered on atoms neighboring the corresponding dd bond is not necessarily negligible. As shown in Nguyen-Manh et al (2000 Phys. Rev. Lett. 85 4136) this can be taken into account via screening of the dd bond integrals. In a recent paper (Lin et al 2014 Model. Simul. Mater. Sci. Eng. 22 034002) the dd bond integrals were determined using a projection scheme utilizing atomic orbitals that give the best representation of the electronic wave functions in the calculations based on the density functional theory (DFT) (Madsen et al 2011 Phys. Rev. B 83 4119) and it was inferred that in this case the effect of s electrons was already included. In this paper we analyze this hypothesis by comparing studies employing BOPs with both unscreened and screened dd bond integrals. In all cases results are compared with calculations based on DFT and/or experiments. Studies of structures alternate to the bcc lattice, transformation paths that connect the bcc structure with fcc, simple cubic (sc), body centered tetragonal (bct) and hcp structures via continuously distorted configurations and calculations of γ-surfaces were all found to be insensitive to the screening of bond integrals. On the other hand, when the bond integrals are screened, formation energies of vacancies are improved and calculated phonon dispersion spectra reproduce the experimentally observed ones much better. Most importantly, dislocation core structure and dislocation glide are significantly different without and with screening of dd bond integrals. The latter lead to a much better agreement with available experiments. These findings suggest that the effect of s electrons on dd bonds, emulated by the screening of corresponding bond integrals, is
The Fundamentals of Dislocation Transport of Hydrogen in BCC Iron.
1984-10-01
Dislocation transport may also be involved when hydrogen participates in stress corrosion cracking , particularly when the cracking rates exceed either lattice...Gibala: Stress Corrosion Cracking and Hydrogen Embrittlement of Iron based Alloys. R.W. Staehle, J. Hochmann, R.D. McCright and J.E. Slater eds., NACE...interaction combines to accelerate the crack initiation process. *.*-." %.-. 0 Stress -Strain Analysis: A sophisticated stress -strain analysis around
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)
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.
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.
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.
Langerhans cell histiocytosis arising from a BCC: a case report and review of the literature.
Patel, Payal; Talpur, Rakhshandra; Duvic, Madeleine
2010-06-01
Langerhans cell histiocytosis (LCH) is a rare disease characterized by a proliferation of Langerhans cells. Several organs may be involved, including the skin, bone, and central nervous system. Adult onset of LCH and solely localized cutaneous involvement are quite uncommon. Langerhans cell histiocytosis has been found in combination with other skin lesions and systemic conditions, but no definitive conclusion exists for this phenomenon. We present a case report of a 63-year-old woman who initially presented with 3 pink papules on her forehead that had developed sequentially within 1 month, all diagnosed by biopsy as basal cell carcinoma (BCC) and appropriately treated. Concurrent with the appearance of the third BCC, the patient began developing crusted ulcerative nodules on her scalp. Biopsy of 1 scalp nodule revealed a BCC, but a repeat biopsy of the same nodule weeks later revealed LCH. Langerhans cell histiocytosis arising from a BCC is extremely rare. No absolute explanation exists regarding the transformation of a BCC into LCH, but understanding the behavior of Langerhans cells may give us better insight into how this process could occur.
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
Metastable bcc phase formation in the Nb-Cr-Ti system
Thoma, D.J.; Perepezko, J.H.
1994-08-01
Metastable disordered bcc phases have been formed from the melt in the Nb-Cr-Ti system where primary Laves phases would develop under equilibrium solidification conditions. Three vertical temperature-composition sections in the ternary system incorporating NbCr, were evaluated: the Nb-Cr binary, the TiCr{sub 2}-NbCr{sub 2} isoplethal section, and the NbCr{sub 2}-Ti plethal section. In the rapid solidification of NbCr{sub 2}, metastable bcc phase formation was not observed, but deviations from NbCr{sub 2} stoichiometry or alloying with Ti was found to promote bcc phase formation by decreasing the required liquid undercooling to reach the metastable bcc liquidus and solidus. The metastable phases were characterized through x-ray diffraction (XRD), and systematic deviations from Vegard`s Rule have been defined in the three plethal sections. The metastable bcc phases decompose at temperatures >800{degrees}C to uniformly refined microstructures. As a result, novel microstructural tailoring schemes are possible through the metastable precursor microstructures.
Epitaxy on Substrates with Hexagonal Lattice Symmetry.
NASA Astrophysics Data System (ADS)
Braun, Max Willi Hermann
A general description of epitaxy between thin films and substrates of general symmetry was developed from a model with rigid substrate and overgrowth and extended to include strain of the overgrowth. The overgrowth-substrate interaction was described by Fourier series, usually truncated, defined on the reciprocal lattice of the interface surfaces of the crystals. Energy considerations lead directly to a criterion that epitaxial configurations occur when a pair of surface reciprocal lattice vectors of the substrate and overgrowth coincide, equivalent to atomic row matching. This is analogous to the von Laue criterion and Bragg equations of diffraction theory, with a geometrical realization related to the Ewald construction. When generalized, misfit strain, the spacing, line sense and Burgers vectors of misfit dislocations and misfit verniers are obtained from the reciprocal lattices of crystals with any symmetry and misfit. The most general structures can be described with convenient unit cells by using structure factors. Homogeneous misfit strain, the interfacial atom positions after local relaxation and misfit and elastic (harmonic approximation) strain energies were obtained by direct minimization of the total interfacial energy of a large (1105 atoms), but finite, system. The local relaxation was calculated with a Finite Element formulation. Systems with fcc {111 } or bcc{ 110} overgrowths on fcc {111} or hcp{0001} substrates were studied with respect to substrate symmetry, overgrowth size and anisotropy of the overgrowth elastic constants. Configurations such as Kurdjumov-Sachs (KS), Nishiyama-Wassermann (NW) and a pseudomorphic phase (2DC) were explained, while several other higher order configurations were predicted. The inherent difference in nature between the KS and NW and their relationship to the 2DC were emphasized. Deviations from the ideal orientation of KS linked to anisotropy for systems undergoing misfit strain were discovered. Deviations were also
Deformation-intensified atomic separation in bcc Fe-Mn alloys
NASA Astrophysics Data System (ADS)
Shabashov, V. A.; Kozlov, K. A.; Lyashkov, K. A.; Zamatovskii, A. E.; Titova, S. G.
2016-12-01
The deformation-intensified atomic Mn-related separation of the bcc solid solution has been found in Fe100-xMnx alloys ( x = 4.5-9.9) subjected to ball milling using Mössbauer spectroscopy. In the near surrounding of iron atoms, the atomic separation is similar to that observed upon the annealing of the alloys in a temperature range of 400-500°C. It has been found that the deformation-intensified atomic separation leads to the stabilization of the bcc phase with regard to the α → γ transformation, as well as to the expansion of the field of the existence of the bcc phase during heating.
Enhanced moments in bcc Co1-xMnx on MgO(001)
NASA Astrophysics Data System (ADS)
Snow, R. J.; Bhatkar, H.; N'Diaye, A. T.; Arenholz, E.; Idzerda, Y. U.
2016-12-01
A 40% enhancement of the Co magnetic moment has been found for thin films of bcc Co1-xMnx grown by molecular beam epitaxy on a 2 nm bcc Fe buffer layer on MgO(001). Although the bcc phase cannot be stabilized in the bulk, we confirm that it is stable as an epitaxial film in the composition range x=0-0.7. Using X-ray absorption spectroscopy and X-ray magnetic circular dichroism, we show that the Co moment is a maximum of 2.38 μB at x=0.24, while the net Mn moment remains roughly constant until x=0.24, then drops steadily. Mn is found to align parallel with Co for all ferromagnetic concentrations, up to x=0.7, where the total moment of the film abruptly collapses to zero, most likely due to the onset of the observed structural instability.
Importance of shear in the bcc-to-hcp transformation in iron.
Caspersen, Kyle J; Lew, Adrian; Ortiz, Michael; Carter, Emily A
2004-09-10
Iron shows a pressure-induced martensitic phase transformation from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase at approximately 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.
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.
Lichen planopilaris after imiquimod 5% cream for multiple BCC in basal cell naevus syndrome.
Drummond, Alessandra; Pichler, Janine; Argenziano, Giuseppe; Zalaudek, Iris; Longo, Caterina; Lallas, Aimilios; Piana, Simonetta; Moscarella, Elvira
2015-11-01
Basal cell naevus syndrome is an inherited autosomal dominant genetic disorder characterised by multiple basal cell carcinomas (BCC), skeletal, neurological and opthalmological abnormalities. The treatment of choice of the often multiple and large BCC consists of a combined approach including surgery, liquid nitrogen and other topical treatment modalities. Imiquimod 5% cream is an immune-response-modifying drug with antiviral and anti-tumour activity. Recent reports have associated the immune-stimulant properties of imiquimod with the exacerbation of several autoimmune skin diseases, such as eczema, psoriasis, vitiligo and lichenoid dermatitis. Here we report a patient with basal cell naevus syndrome who developed a lichen planopilaris on the same site of the scalp, which had been previously treated with two cycles of imiquimod for multiple BCC.
High-pressure high-temperature equations of state of shocked bcc vanadium
NASA Astrophysics Data System (ADS)
Molodets, A. M.; Golyshev, A. A.; Shakhray, D. V.
2016-11-01
The semiempirical free-energy relation for hydrostatically compressed isotropic solid was written for body-centered-cubic (bcc) vanadium as a function of the specific volume and temperature with the phonon component and the contribution of the electronic subsystem. According to the thermodynamic rules the thermal as well as caloric equations of state are defined through the partial derivatives of free energy. A thermal equation of state gives the pressure as a function of volume and temperature. Caloric equation of state specifies the energy as a function of volume and temperature also. The proposed equations of state of bcc vanadium have been verified by comparison of calculated high-pressure isotherms, heat capacity, volume thermal expansion coefficient and Hugoniot with experimental data. The developed equations of state allow to calculate thermal properties of compressed bcc vanadium under static pressure and shock pressures 0-70 GPa and temperatures 100-1000 K.
Zhou, Hongwei; Xu, Shenghua; Sun, Zhiwei; Du, Xuan; Liu, Lixia
2011-06-21
Structure transformation (disorder-bcc-fcc) in charged colloidal dispersions, as a manifestation of the Ostwald's step rule, was confirmed by means of reflection spectrum (RS) measurements in our previous study. By taking advantage of a reflection spectrum containing plenty of information about the crystallization behaviors, time-dependent changes of parameters associated with the crystal structure and composition during the disorder-bcc-fcc transition are reported by treating the data from RS in this article. In addition, Avrami's model is adopted to analyze the transition process and investigate the transition rate. On the basis of the above investigations, associated kinetic features of crystallization with the disorder-bcc-fcc transition are described.
Strain-induced spin reorientation of bcc-like iron films grown on Cu(001)
NASA Astrophysics Data System (ADS)
Corredor, Edna C.; Arnaudas, José I.; Ciria, Miguel; Lofink, Fabian; Rößler, Stefan; Frömter, Robert; Oepen, Hans Peter
2014-11-01
The in-plane orientation of the magnetization vector M in bcc-like Fe(110) films grown on Cu(001) is determined by means of scanning electron microscopy with polarization analysis. For thicknesses of 2 nm, slightly above the fcc/bcc phase transition, it is found that M is oriented along the ⟨110⟩ directions of the Cu(001) substrate. Following the Pitsch orientational relationship these correspond to magnetically hard ⟨ 1 1 ¯1 ⟩ and ⟨ 1 1 ¯2 ⟩ axes of bulk iron. This finding is in strong contrast to the behavior reported for thicker films (above 3 nm) of bcc Fe/Cu(001), where the ⟨100⟩ directions of the substrate are preferred. The role of strain in the iron film is discussed, inferring that the presence of a shear strain is mandatory to explain the spin reorientation via the magnetoelastic contribution to the magnetic anisotropy energy.
Elemental moment variation of bcc FexMn1-x on MgO(001)
NASA Astrophysics Data System (ADS)
Bhatkar, H.; Snow, R. J.; Arenholz, E.; Idzerda, Y. U.
2017-02-01
We report the growth, structural characterization, and electronic structure evolution of epitaxially grown bcc FexMn1-x on MgO(001). It is observed that the 20 nm thick FexMn1-x alloy films remained bcc from 0.65≤x≤1, much beyond the bulk stability range of 0.88≤x≤1. X-ray absorption spectroscopy and X-ray magnetic circular dichroism show that both the Fe and Mn L3 binding energies slightly increase with Mn incorporation and that the elemental moment of Fe in the 20 nm crystalline bcc alloy film remain nearly constant, then shows a dramatic collapse near x 0.84. The Mn MCD intensity is found to be small at all compositions that exhibit ferromagnetism
Application of STEM characterization for investigating radiation effects in BCC Fe-based alloys
Parish, Chad M.; Field, Kevin G.; Certain, Alicia G.; ...
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
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.
Flexible Ab initio boundary conditions: simulating isolated dislocations in bcc Mo and Ta.
Woodward, C; Rao, S I
2002-05-27
We report the first ab initio density-functional study of the strain field and Peierls stress of isolated <111> screw dislocations in bcc Mo and Ta. The local dislocation strain field is self-consistently coupled to the long-range elastic field using a flexible boundary condition method. This reduces the mesoscopic atomistic calculation to one involving only degrees of freedom near the dislocation core. The predicted equilibrium core for Mo is significantly different from previous atomistic results and the Peierls stress shows significant non-Schmid behavior as expected for the bcc metals.
ERIC Educational Resources Information Center
Rothfarb, Sylvia H.; And Others
Bilingual Curriculum Content (BCC) is an instructional component of the Transitional Bilingual Basic Skills program offered to students with limited English proficiency (LEP) in the Dade County Public Schools, Florida. In BCC instruction, students learn mathematics and combined instruction (science, social studies, and health/safety) in their…
Peierls potential for crowdions in the bcc transition metals.
Fitzgerald, S P; Nguyen-Manh, D
2008-09-12
We present the first derivation of the analytic expression for the Peierls-Nabarro potential for crowdion migration using the double sine-Gordon model. The analysis is guided by the group-specific trend in the shapes of the periodic lattice potentials calculated for the body-centered-cubic transition metals in groups 5B and 6B of the periodic table. We combine density-functional calculations of the crowdion's profile and environment with an extended version of the analytical Frenkel-Kontorova model, and determine the effective potential experienced by the defect's center of mass. This reveals important underlying differences between the metals in these groups, which are inaccessible to either the numerical or analytical approaches alone, and accounts for the previously unexplained significantly higher crowdion migration temperatures observed in the metals of group 6B relative to those of group 5B.
Isaka, Masahiko; Srisanoh, Urarat; Sappan, Malipan; Supothina, Sumalee; Boonpratuang, Thitiya
2012-07-01
Sterostreins F-O (1-10), 10 illudalanes and norilludalanes, were isolated from cultures of the Basidiomycete Stereum ostrea BCC 22955. Their structures were elucidated by analyses of the NMR spectroscopic and mass spectrometry data. Sterostreins M (8), N (9), and O (10) are pyridine-containing illudalanes.
Sterostreins A-E, new terpenoids from cultures of the Basidiomycete Stereum ostrea BCC 22955.
Isaka, Masahiko; Srisanoh, Urarat; Choowong, Wilunda; Boonpratuang, Thitiya
2011-09-16
Sterostreins A-E (1, 2, 3a/3b, 4, and 5), five novel terpenoids, were isolated from cultures of the mushroom fungus Stereum ostrea BCC 22955. Sterostrein A (1) exhibited antimalarial activity (IC(50) 2.3 μg/mL) and cytotoxicity (IC(50) 5.3-38 μg/mL).
Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P
2010-11-03
By classical molecular dynamics simulations employing an embedded atom method potential, we have simulated the bcc to hcp/fcc structural transition in single-crystal iron under uniform compression. Results showed that the transition pressure is different from uniaxial compression and shock loading. The transformation occurs on a picosecond timescale and the transition time decreases along with the increase of pressure. The nucleation and growth of the hcp and fcc phases under constant pressure and temperature are analyzed in detail. The nucleation planes, all belonging to the {110}(bcc) family and parallel to the three compression directions [100], [010], and [001], have been observed. About 20% bcc atoms have transformed to fcc phase under pressure just over the critical point, and under higher pressure the fraction of the fcc phase increases steadily to exceed that of the hcp phase. We have investigated the transition mechanism of iron from initial bcc to hcp/fcc and found that the transition mainly consists of compression, rotation, and shuffle.
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.
NASA Astrophysics Data System (ADS)
Uniyal, Shweta; Chand, Manesh; Joshi, Subodh; Semalty, P. D.
2016-05-01
The modified embedded atom method (MEAM) potential parameters have been employed to calculate the unrelaxed divacancy formation energy, binding energy and surface energies for low index planes in bcc transition metals. The calculated results of divacancy binding energy and vacancy formation energy compare well with experimental and other available calculated results.
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.
Hirsutane Sesquiterpenes from Cultures of the Basidiomycete Marasmiellus sp. BCC 22389.
Isaka, Masahiko; Palasarn, Somporn; Sappan, Malipan; Supothina, Sumalee; Boonpratuang, Thitiya
2016-10-01
Two new hirsutane sesquiterpenes, marasmiellins A (1) and B (2), were isolated from cultures of the basidiomycete Marasmiellus sp. BCC 22389. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of marasmiellin B was determined by application of the modified Mosher's method.
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
2015-11-19
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.
Isaka, Masahiko; Chinthanom, Panida; Rachtawee, Pranee; Srichomthong, Kitlada; Srikitikulchai, Prasert; Kongsaeree, Palangpon; Prabpai, Samran
2015-05-01
Two new hydroanthraquinones, paradictyoarthrins A (1) and B (2), were isolated from the mangrove-derived fungus Paradictyoarthrinium diffractum BCC 8704. Structures of the new compounds were elucidated by analyses of the NMR spectroscopic and mass spectrometry data. The absolute configuration of 1 was determined by X-ray crystallography. These compounds exhibited cytotoxic activities.
Bian, Kaifu; Wang, Zhongwu; Hanrath, Tobias
2012-07-04
We investigated the structural stability of colloidal PbS nanocrystals (NCs) self-assembled into superlattice (SL) allotropes of either face-centered cubic (fcc) or body-centered cubic (bcc) symmetry. Small-angle X-ray scattering analysis showed that the NC packing density is higher in the bcc than in the fcc SL; this is a manifestation of the cuboctahedral shape of the NC building block. Using the high-pressure rock-salt/orthorhombic phase transition as a stability indicator, we discovered that the transition pressure for NCs in a bcc SL occurs at 8.5 GPa, which is 1.5 GPa higher than the transition pressure (7.0 GPa) observed for a fcc SL. The higher structural stability in the bcc SL is attributed primarily to the effective absorption of loading force in specific SL symmetry and to a lesser extent to the surface energy of the NCs. The experimental results provide new insights into the fundamental relationship between the symmetry of the self-assembled SL and the structural stability of the constituent NCs.
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).
Farkas, D.; Schon, C.G.; Lima, M.S.F. de; Goldenstein, H.
1996-01-01
The atomistic structure of dislocation cores of <111> screw dislocations in disordered Fe-Cr b.c.c. alloys was simulated using embedded atom method potentials and molecular statics computer simulation. The mixed Fe-Cr interatomic potentials used were derived by fitting to the thermodynamic data of the disordered system and the measured lattice parameter changes of Fe upon Cr additions. The potentials predict phase separation as the most stable configuration for the central region of the phase diagram. The next most stable situation is the disordered b.c.c. phase. The structure of the screw 1/2 <111> dislocation core was studied using atomistic computer simulation and an improved visualization method for the representation of the resulting structures. The structure of the dislocation core is different from that typical of 1/2 <111> dislocations in pure b.c.c. materials. The core structure in the alloy tends to lose the threefold symmetry seen in pure b.c.c. materials and the stress necessary to initiate dislocation motion increases with Cr content. The mobility of kinks in these screw dislocations was also simulated and it was found that while the critical stress for kink motion in pure Fe is extremely low, it increases significantly with the addition of Cr. The implications of these differences for mechanical behavior are discussed.
Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study.
Perera, Dilina; Vogel, Thomas; Landau, David P
2016-10-01
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and the spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin-only) simulations shows that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of interatomic potential.
Magnetic phase transition in coupled spin-lattice systems: A replica-exchange Wang-Landau study
NASA Astrophysics Data System (ADS)
Perera, Dilina; Vogel, Thomas; Landau, David P.
2016-10-01
Coupled, dynamical spin-lattice models provide a unique test ground for simulations investigating the finite-temperature magnetic properties of materials under the direct influence of the lattice vibrations. These models are constructed by combining a coordinate-dependent interatomic potential with a Heisenberg-like spin Hamiltonian, facilitating the treatment of both the atomic coordinates and the spins as explicit phase variables. Using a model parameterized for bcc iron, we study the magnetic phase transition in these complex systems via the recently introduced, massively parallel replica-exchange Wang-Landau Monte Carlo method. Comparison with the results obtained from rigid lattice (spin-only) simulations shows that the transition temperature as well as the amplitude of the peak in the specific heat curve is marginally affected by the lattice vibrations. Moreover, the results were found to be sensitive to the particular choice of interatomic potential.
Dissipative photonic lattice solitons.
Ultanir, Erdem A; Stegeman, George I; Christodoulides, Demetrios N
2004-04-15
We show that discrete dissipative optical lattice solitons are possible in waveguide array configurations that involve periodically patterned semiconductor optical amplifiers and saturable absorbers. The characteristics of these low-power soliton states are investigated, and their propagation constant eigenvalues are mapped on Floquet-Bloch band diagrams. The prospect of observing such low-power dissipative lattice solitons is discussed in detail.
Mysterious Lattice Rotations in Adsorbed Monolayers
NASA Astrophysics Data System (ADS)
Diehl, Renee D.
1997-03-01
Lattice rotations due to a mismatch in structure have been observed in film growth for many years, probably beginning in the 1930's with the Nishiyama-Wasserman and Kurdjumov-Sachs orientations observed when fcc(111) films grow on bcc(110) surfaces, or vice versa. Early analysis of this problem was carried out with the aid of Moiré patterns and the observation that the preferred lattice orientations are those which maximize the Moiré fringe spacing. Later energy calculations indicated that the structures which were predicted by the the Moiré technique actually do correspond to energy minima. Epitaxial rotation in adsorbed monolayers is a conceptually simpler problem since in principle it involves only two planes of atoms, and it was first observed in 1977 for Ar on a graphite surface(C. G. Shaw, M. D. Chinn, S. C. Fain, Jr. Phys. Rev. Lett. 41 (1978) 955.). This observation came only a few months after a new theory, based on the expected elastic behavior of an overlayer, was developed by A. D. Novaco and J. P. McTague(A. D. Novaco and J. P. McTague, Phys. Rev. Lett. 38 (1977) 1286.), and the agreement with the experimental results was remarkable. It was later shown that a few symmetry principles similar to those used for the film growth studies sometimes can also predict the observed structures. However, the situation for incommensurate layers physisorbed on metal surfaces currently looks bleak. None of the existing theories or models appears to describe the experimental results. New data for physisorbed gases on metal surfaces will be presented, along with some half-baked (and probably wrong) ideas for what might be happening. This work was supported by NSF.
NASA Astrophysics Data System (ADS)
Zhang, Yazhou; Liao, Zhijie; Zhang, Yaocun; Nie, Feng
2016-12-01
The summer Asian-Pacific Oscillation (APO) is a major teleconnection pattern that reflects the zonal thermal contrast between East Asia and the North Pacific in the upper troposphere. The performance of Beijing Climate Center Climate System Models (BCC_CSMs) with different horizontal resolutions, i.e., BCC_CSM1.1 and BCC_CSM1.1(m), in reproducing APO interannual variability, APO-related precipitation anomalies, and associated atmospheric circulation anomalies, is evaluated. The results show that BCC_CSM1.1(m) can successfully capture the interannual variability of the summer APO index. It is also more capable in reproducing the APO's spatial pattern, compared to BCC_CSM1.1, due to its higher horizontal resolution. Associated with a positive APO index, the northward-shifted and intensified South Asian high, strengthened extratropical westerly jet, and tropical easterly jet in the upper troposphere, as well as the southwesterly monsoonal flow over North Africa and the Indian Ocean in the lower troposphere, are realistically represented by BCC_CSM1.1(m), leading to an improvement in reproducing the increased precipitation over tropical North Africa, South Asia, and East Asia, as well as the decreased precipitation over subtropical North Africa, Japan, and North America. In contrast, these features are less consistent with observations when simulated by BCC_CSM1.1. Regression analysis further indicates that surface temperature anomalies over the North Pacific and the southern and western flanks of the Tibetan Plateau are reasonably reproduced by BCC_CSM1.1(m), which contributes to the substantial improvement in the simulation of the characteristics of summer APO compared to that of BCC_CSM1.1.
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.
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.
Superalloy Lattice Block Structures
NASA Technical Reports Server (NTRS)
Whittenberger, J. D.; Nathal, M. V.; Hebsur, M. G.; Kraus, D. L.
2003-01-01
In their simplest form, lattice block panels are produced by direct casting and result in lightweight, fully triangulated truss-like configurations which provide strength and stiffness [2]. The earliest realizations of lattice block were made from A1 and steels, primarily under funding from the US Navy [3]. This work also showed that the mechanical efficiency (eg., specific stiffness) of lattice block structures approached that of honeycomb structures [2]. The lattice architectures are also less anisotropic, and the investment casting route should provide a large advantage in cost and temperature capability over honeycombs which are limited to alloys that can be processed into foils. Based on this early work, a program was initiated to determine the feasibility of extending the high temperature superalloy lattice block [3]. The objective of this effort was to provide an alternative to intermetallics and composites in achieving a lightweight high temperature structure without sacrificing the damage tolerance and moderate cost inherent in superalloys. To establish the feasibility of the superalloy lattice block concept, work was performed in conjunction with JAMCORP, Inc. Billerica, MA, to produce a number of lattice block panels from both IN71 8 and Mar-M247.
Quasicrystallography from Bn lattices
NASA Astrophysics Data System (ADS)
Koca, M.; Koca, N. O.; Al-Mukhaini, A.; Al-Qanabi, A.
2014-11-01
We present a group theoretical analysis of the hypercubic lattice described by the affine Coxeter-Weyl group Wa (Bn). An h-fold symmetric quasicrystal structure follows from the hyperqubic lattice whose point group is described by the Coxeter-Weyl group W (Bn) with the Coxeter number h=2n. Higher dimensional cubic lattices are explicitly constructed for n = 4,5,6 by identifying their rank-3 Coxeter subgroups and maximal dihedral subgroups. Decomposition of their Voronoi cells under the respective rank-3 subgroups W (A3), W (H2)×W (A1) and W (H3)lead to the rhombic dodecahedron, rhombic icosahedron and rhombic triacontahedron respectively. Projection of the lattice B4 describes a quasicrystal structure with 8-fold symmetry. The B5 lattice leads to quasicrystals with both 5fold and 10 fold symmetries. The lattice B6 projects on a 12-fold symmetric quasicrystal as well as a 3D icosahedral quasicrystal depending on the choice of subspace of projections. The projected sets of lattice points are compatible with the available experimental data.
Yoo, Dong Su; Chae, Kisung; Chung, Yong-Chae
2012-04-01
Ab initio calculations were performed on a fully epitaxial bcc Co (001)/rock salt MgO (001)/bcc Co (001) magnetic tunnel junction system for two cases where the magnetization is parallel to bcc Co [100] and to bcc Co [110]. Structural optimization reveals that the two cases are equivalent systems and that the Co electrodes contract in the z-direction whereas the MgO insulating barrier expands. The magnetic moments of each monolayer vary slightly in each case; furthermore, only the magnetic moment at the surface of the Co atom shows any enhancement (12%). The layer decomposed density of states profiles reveals that the bonding character of the junction interface is derived mainly from the 2p-3d hybridization of the MgO and Co interfacial atoms.
Jammed lattice sphere packings
NASA Astrophysics Data System (ADS)
Kallus, Yoav; Marcotte, Étienne; Torquato, Salvatore
2013-12-01
We generate and study an ensemble of isostatic jammed hard-sphere lattices. These lattices are obtained by compression of a periodic system with an adaptive unit cell containing a single sphere until the point of mechanical stability. We present detailed numerical data about the densities, pair correlations, force distributions, and structure factors of such lattices. We show that this model retains many of the crucial structural features of the classical hard-sphere model and propose it as a model for the jamming and glass transitions that enables exploration of much higher dimensions than are usually accessible.
SPILADY: A parallel CPU and GPU code for spin-lattice magnetic molecular dynamics simulations
NASA Astrophysics Data System (ADS)
Ma, Pui-Wai; Dudarev, S. L.; Woo, C. H.
2016-10-01
Spin-lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins). Spin-lattice dynamics simulates the collective time evolution of spins and atoms, taking into account the effect of non-collinear magnetism on interatomic forces. Applications of the method include atomistic models for defects, dislocations and surfaces in magnetic materials, thermally activated diffusion of defects, magnetic phase transitions, and various magnetic and lattice relaxation phenomena. Spin-lattice dynamics retains all the capabilities of molecular dynamics, adding to them the treatment of non-collinear magnetic degrees of freedom. The spin-lattice dynamics time integration algorithm uses symplectic Suzuki-Trotter decomposition of atomic coordinate, velocity and spin evolution operators, and delivers highly accurate numerical solutions of dynamic evolution equations over extended intervals of time. The code is parallelized in coordinate and spin spaces, and is written in OpenMP C/C++ for CPU and in CUDA C/C++ for Nvidia GPU implementations. Temperatures of atoms and spins are controlled by Langevin thermostats. Conduction electrons are treated by coupling the discrete spin-lattice dynamics equations for atoms and spins to the heat transfer equation for the electrons. Worked examples include simulations of thermalization of ferromagnetic bcc iron, the dynamics of laser pulse demagnetization, and collision cascades.
Strain-rate-induced bcc-to-hcp phase transformation of Fe nanowires
NASA Astrophysics Data System (ADS)
Xie, Hongxian; Yu, Tao; Fang, Wei; Yin, Fuxing; Faraz Khan, Dil
2016-12-01
Using molecular dynamics simulation method, the plastic deformation mechanism of Fe nanowires is studied by applying uniaxial tension along the [110] direction. The simulation result shows that the bcc-to-hcp martensitic phase transformation mechanism controls the plastic deformation of the nanowires at high strain rate or low temperature; however, the plastic deformation mechanism will transform into a dislocation nucleation mechanism at low strain rate and higher temperature. Furthermore, the underlying cause of why the bcc-to-hcp martensitic phase transition mechanism is related to high strain rate and low temperature is also carefully studied. Based on the present study, a strain rate-temperature plastic deformation map for Fe nanowires has been proposed. Project supported by the National Natural Science Foundation of China (Grant No. 51571082) and China Postdoctoral Science Foundation (Grant No. 2015M580191).
Analytic bond-order potentials for the bcc refractory metals Nb, Ta, Mo and W.
Čák, M; Hammerschmidt, T; Rogal, J; Vitek, V; Drautz, R
2014-05-14
Bond-order potentials (BOPs) are based on the tight-binding approximation for determining the energy of a system of interacting atoms. The bond energy and forces are computed analytically within the formalism of the analytic BOPs. Here we present parametrizations of the analytic BOPs for the bcc refractory metals Nb, Ta, Mo and W. The parametrizations are optimized for the equilibrium bcc structure and tested for atomic environments far from equilibrium that had not been included in the fitting procedure. These tests include structural energy differences for competing crystal structures; tetragonal, trigonal, hexagonal and orthorhombic deformation paths; formation energies of point defects as well as phonon dispersion relations. Our tests show good agreement with available experimental and theoretical data. In practice, we obtain the energetic ordering of vacancy, [1 1 1], [1 1 0], and [1 0 0] self-interstitial atom in agreement with density functional theory calculations.
Domain wall modeling of bcc to hcp reconstructive phase transformation in early transition metals
NASA Astrophysics Data System (ADS)
Sanati, Mahdi; Saxena, A.; Lookman, T.
2001-09-01
The bcc (body-centered-cubic) phase to hcp (hexagonal-close-packed) phase transformation in certain elements and alloys is induced either by quenching or the application of pressure. Following the Burgers mechanism and through first-principles calculations we show that the bcc structure of Sc, Y, Ti, Zr, and Hf is unstable with respect to the shuffle of atoms rather than the shear. We therefore reduce the two-order-parameter (two-OP) Ginzburg-Landau (GL) free energy to an effective free energy in the shuffle OP. From the phonon dispersion experiments and the change of entropy at transition temperature we found the GL free energy coefficients for Ti and Zr. By using this information we obtain the domain wall width and energy for Ti and Zr.
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.
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.
Root lattices and quasicrystals
NASA Astrophysics Data System (ADS)
Baake, M.; Joseph, D.; Kramer, P.; Schlottmann, M.
1990-10-01
It is shown that root lattices and their reciprocals might serve as the right pool for the construction of quasicrystalline structure models. All noncrystallographic symmetries observed so far are covered in minimal embedding with maximal symmetry.
Root lattices and quasicrystals
NASA Astrophysics Data System (ADS)
Baake, M.; Joseph, D.; Kramer, P.; Schlottmann, M.
1990-10-01
It is shown how root lattices and their reciprocals might serve as the right pool for the construction of quasicrystalline structure models. All non-periodic symmetries observed so far are covered in minimal embedding with maximal symmetry.
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.
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.
Alliacane sesquiterpenoids from submerged cultures of the basidiomycete Inonotus sp. BCC 22670.
Isaka, Masahiko; Sappan, Malipan; Supothina, Sumalee; Srichomthong, Kitlada; Komwijit, Somjit; Boonpratuang, Thitiya
2017-04-01
Nine alliacane sesquiterpenoids, inonoalliacanes A-I, were isolated from culture broth of the basidiomycete Inonotus sp. BCC 22670. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of inonoalliacane F was determined by application of the modified Mosher's method. Inonoalliacane A, the most abundant sesquiterpene constituent, exhibited moderate antibacterial activity against Bacillus cereus, whereas inonoalliacane B showed antiviral activity against herpes simplex virus type 1.
Correlation between critical temperature and strength of small-scale bcc pillars.
Schneider, A S; Kaufmann, D; Clark, B G; Frick, C P; Gruber, P A; Mönig, R; Kraft, O; Arzt, E
2009-09-04
Microcompression tests were performed on focused-ion-beam-machined micropillars of several body-centered-cubic metals (W, Mo, Ta, and Nb) at room temperature. The relationship between yield strength and pillar diameter as well as the deformation morphologies were found to correlate with a parameter specific for bcc metals, i.e., the critical temperature T(c). This finding sheds new light on the phenomenon of small-scale plasticity in largely unexplored non-fcc metals.
18-Electron Resonance Structures in the BCC Transition Metals and Their CsCl-type Derivatives.
Vinokur, Anastasiya I; Fredrickson, Daniel C
2017-03-06
Bonding in elemental metals and simple alloys has long been thought of as involving intense delocalization, with little connection to the localized bonds of covalent systems. In this Article, we show that the bonding in body-centered cubic (bcc) structures of the group 6 transition metals can in fact be represented, via the concepts of the 18-n rule and isolobal bonding, in terms of two balanced resonance structures. We begin with a reversed approximation Molecular Orbital (raMO) analysis of elemental Mo in its bcc structure. The raMO analysis indicates that, despite the low electron count (six valence electrons per Mo atom), nine electron pairs can be associated with any given Mo atom, corresponding to a filled 18-electron configuration. Six of these electron pairs take part in isolobal bonds along the second-nearest neighbor contacts, with the remaining three (based on the t2g d orbitals) interacting almost exclusively with first-nearest neighbors. In this way, each primitive cubic network defined by the second-nearest neighbor contacts comprises an 18-n electron system with n = 6, which essentially describes the full electronic structure of the phase. Of course, either of the two interpenetrating primitive cubic frameworks of the bcc structure can act as a basis for this discussion, leading us to write two resonance structures with equal weights for bcc-Mo. The electronic structures of CsCl-type variants with the same electron count can then be interpreted in terms of changing the relative weights of these two resonance structures, as is qualitatively confirmed with raMO analysis. This combination of raMO analysis with the resonance concept offers an avenue to extend the 18-n rule into other transition metal-rich structures.
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.
Garvieacin Q, a Novel Class II Bacteriocin from Lactococcus garvieae BCC 43578
Zendo, Takeshi; Visessanguan, Wonnop; Roytrakul, Sittiruk; Pumpuang, Laphaslada; Jaresitthikunchai, Janthima; Sonomoto, Kenji
2012-01-01
Lactococcus garvieae BCC 43578 produces a novel class II bacteriocin, garvieacin Q (GarQ), 70 amino acids in length and containing a 20-amino-acid N-terminal leader peptide. It is cleaved at the Gly-Gly site to generate the mature GarQ (5,339 Da), which is especially inhibitory against Listeria monocytogenes ATCC 19115 and other L. garvieae strains. PMID:22210221
Isaka, Masahiko; Yangchum, Arunrat; Supothina, Sumalee; Boonpratuang, Thitiya; Choeyklin, Rattaket; Kongsaeree, Palangpon; Prabpai, Samran
2015-10-01
Twelve aromadendrane sesquiterpenoids, inonotins A-L, and a previously unknown cyclofarnesane, i.e., inonofarnesane, together with two known compounds, were isolated from cultures of the wood-rotting basidiomycete Inonotus sp. BCC 23706. Inonotin I is identical to a previously reported compound with an incorrect structure. Structures of the compounds were elucidated by spectroscopic analysis and X-ray crystallography. The absolute configurations of inonotin D and inonofarnesane were determined by application of the modified Mosher's method.
Chaikaew, Siriporn; Powtongsook, Sorawit; Boonpayung, Somphop; Benjakul, Soottawat; Visessanguan, Wonnop
2015-01-01
The production of histamine dehydrogenase (HADH) by Natrinema gari BCC 24369, a halophilic archeaon isolated from fish sauce, was optimized and scaled up under a non-sterile condition. Through statistical design by Plackett-Burman design (PBD), casamino acid, NaCl, MgSO4·7H2O and FeCl2·4H2O were identified as the significant medium compositions influencing HADH production. Central composite design (CCD) was employed to identify the optimal values of individual composition yielding the maximum HADH production. The analysis indicated that the optimal medium was composed of 15 g/l casamino acid, 75 g/l MgSO4·7H2O, 273 g/l NaCl, 2.5 mg/l FeCl2·4H2O, 10 g/l yeast extract, 5 g/l sodium glutamate and 5 g/l KCl. Based on the one-factor-at-a-time (OFAT) method, the optimum initial pH of the culture medium and the incubation temperature for HADH production were 7.5 and 37 °C, respectively. The production of HADH under optimal conditions was 2.2-fold higher than that under un-optimized conditions. Owing to the halophilic nature of Nnm. gari BCC 24369, a more economical and eco-friendlier HADH production was developed under a completely non-sterile condition. In a 16-l batch cultivation of Nnm. gari BCC 24369, HADH productivity under a non-sterile condition (858 ± 12 U/g cell biomass) was comparable to that under a sterile condition (878 ± 15 U/g cell biomass). These results demonstrate the feasibility and simplicity of HADH production using Nnm. gari BCC 24369 under a non-sterile condition without compromising enzyme yield and any changes in Km value.
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.
Origin of the thermoreversible fcc-bcc transition in block copolymer solutions.
Lodge, Timothy P; Bang, Joona; Park, Moon Jeong; Char, Kookheon
2004-04-09
The thermoreversible fcc-bcc transition in concentrated block copolymer micellar solutions is shown to be driven by decreases in the aggregation number as the solvent penetrates the core, leading to a softer intermicelle potential. Small-angle neutron scattering measurements in a dilute solution are used to quantify the temperature-dependent micellar characteristics. The observed phase boundary is in excellent agreement with recent simulations of highly branched star polymers.
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.
Ismail-Beigi; Arias
2000-02-14
We report the first ab initio density-functional study of <111> screw dislocation cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to the presently accepted picture based on continuum and interatomic potentials. Core energy scales in this new picture are in much better agreement with the Peierls energy barriers to dislocation motion suggested by experiments.
Response of FCC and BCC Metals to High-Amplitude Dynamic Compression
NASA Astrophysics Data System (ADS)
Meyers, Marc; Remington, Bruce; Maddox, Brian; Bringa, Eduardo; Park, Hye-Sook; Lu, Chia-Hui
2013-06-01
The experimentally observed response of FCC and BCC metals to high-amplitude compressive waves is compared with analytical predictions using constitutive models based on dislocations and twinning and with molecular dynamics simulations. In FCC metals (Cu and Ni), the predictions of dislocation densities from a homogeneous nucleation model are close to those of molecular dynamics simulations. Both are orders of magnitude higher than experimentally observed residual dislocation densities. MD calculations predict a drastic decrease in dislocation densities upon unloading, bringing the values in agreement with measurements. For BCC metals (Ta), on the residual densities are close to predictions of Orowan dislocation multiplication. Due to the much higher Peierls-Nabarro stress, the MD simulations predict much lower dislocation densities than in FCC metals subjected to similar pressures. At higher amplitudes, both FCC and BCC metals experience extensive twinning. The threshold pressure for twinning is successfully modeled by constitutive model based on a critical shear stress for twinning, at the imposed strain rate and temperature. Research funded by UCOP/UC Labs Program.
Coulomb interaction parameters in bcc iron: an LDA+DMFT study.
Belozerov, A S; Anisimov, V I
2014-09-17
We study the influence of Coulomb interaction parameters on electronic structure and magnetic properties of paramagnetic bcc Fe by means of the local density approximation plus dynamical mean-field theory approach. We consider the local Coulomb interaction in the density-density form as well as in the form with spin rotational invariance approximated by averaging over all directions of the quantization axis. Our results indicate that the magnetic properties of bcc Fe are mainly affected by the Hund's rule coupling J rather than by the Hubbard U. By employing the constrained density functional theory approach in the basis of Wannier functions of spd character, we obtain U = 4 eV and J = 0.9 eV. In spite of the widespread belief that U = 4 eV is too large for bcc Fe, our calculations with the obtained values of U and J result in a satisfactory agreement with the experiment. The correlation effects caused by U are found to be weak even for large U = 6 eV. The agreement between the calculated and experimental Curie temperatures is further improved if J is reduced to 0.8 eV. However, with the decrease of J, the effective local magnetic moment moves further away from the experimental value.
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
2015-06-07
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%.
Castle, Toen; Sussman, Daniel M; Tanis, Michael; Kamien, Randall D
2016-09-01
Kirigami uses bending, folding, cutting, and pasting to create complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying 2D lattice in the form of points of nonzero Gaussian curvature. A set of simple rules was previously used to generate a wide variety of stepped structures; we now pare back these rules to their minimum. This allows us to describe a set of techniques that unify a wide variety of cut-and-paste actions under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. We also explore the use of more complex lattices and the different structures that consequently arise. Regardless of the choice of lattice, creating complex structures may require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts, providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes.
Castle, Toen; Sussman, Daniel M.; Tanis, Michael; Kamien, Randall D.
2016-01-01
Kirigami uses bending, folding, cutting, and pasting to create complex three-dimensional (3D) structures from a flat sheet. In the case of lattice kirigami, this cutting and rejoining introduces defects into an underlying 2D lattice in the form of points of nonzero Gaussian curvature. A set of simple rules was previously used to generate a wide variety of stepped structures; we now pare back these rules to their minimum. This allows us to describe a set of techniques that unify a wide variety of cut-and-paste actions under the rubric of lattice kirigami, including adding new material and rejoining material across arbitrary cuts in the sheet. We also explore the use of more complex lattices and the different structures that consequently arise. Regardless of the choice of lattice, creating complex structures may require multiple overlapping kirigami cuts, where subsequent cuts are not performed on a locally flat lattice. Our additive kirigami method describes such cuts, providing a simple methodology and a set of techniques to build a huge variety of complex 3D shapes. PMID:27679822
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.
Crossing on hyperbolic lattices
NASA Astrophysics Data System (ADS)
Gu, Hang; Ziff, Robert M.
2012-05-01
We divide the circular boundary of a hyperbolic lattice into four equal intervals and study the probability of a percolation crossing between an opposite pair as a function of the bond occupation probability p. We consider the {7,3} (heptagonal), enhanced or extended binary tree (EBT), the EBT-dual, and the {5,5} (pentagonal) lattices. We find that the crossing probability increases gradually from 0 to 1 as p increases from the lower pl to the upper pu critical values. We find bounds and estimates for the values of pl and pu for these lattices and identify the self-duality point p* corresponding to where the crossing probability equals 1/2. Comparison is made with recent numerical and theoretical results.
NASA Astrophysics Data System (ADS)
Weisz, Peter; Majumdar, Pushan
2012-03-01
Lattice gauge theory is a formulation of quantum field theory with gauge symmetries on a space-time lattice. This formulation is particularly suitable for describing hadronic phenomena. In this article we review the present status of lattice QCD. We outline some of the computational methods, discuss some phenomenological applications and a variety of non-perturbative topics. The list of references is severely incomplete, the ones we have included are text books or reviews and a few subjectively selected papers. Kronfeld and Quigg (2010) supply a reasonably comprehensive set of QCD references. We apologize for the fact that have not covered many important topics such as QCD at finite density and heavy quark effective theory adequately, and mention some of them only in the last section "In Brief". These topics should be considered in further Scholarpedia articles.
David Richards
2004-10-01
This talk describes progress at understanding the properties of the nucleon and its excitations from lattice QCD. I begin with a review of recent lattice results for the lowest-lying states of the excited baryon spectrum. The need to approach physical values of the light quark masses is emphasized, enabling the effects of the pion cloud to be revealed. I then outline the development of techniques that will enable the extraction of the masses of the higher resonances, and describe how such calculations provide insight into the structure of the hadrons. Finally, I discuss direct probes of the quark and gluon structure of baryons through the lattice measurement of the moments of quark distributions and of Generalized Parton Distributions.
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.
NASA Astrophysics Data System (ADS)
Oates, Chris
2012-06-01
Since they were first proposed in 2003 [1], optical lattice clocks have become one of the leading technologies for the next generation of atomic clocks, which will be used for advanced timing applications and in tests of fundamental physics [2]. These clocks are based on stabilized lasers whose frequency is ultimately referenced to an ultra-narrow neutral atom transition (natural linewidths << 1 Hz). To suppress the effects of atomic motion/recoil, the atoms in the sample (˜10^4 atoms) are confined tightly in the potential wells of an optical standing wave (lattice). The wavelength of the lattice light is tuned to its ``magic'' value so as to yield a vanishing net AC Stark shift for the clock transition. As a result lattice clocks have demonstrated the capability of generating high stability clock signals with small absolute uncertainties (˜ 1 part in 10^16). In this presentation I will first give an overview of the field, which now includes three different atomic species. I will then use experiments with Yb performed in our laboratory to illustrate the key features of a lattice clock. Our research has included the development of state-of-the-art optical cavities enabling ultra-high-resolution optical spectroscopy (1 Hz linewidth). Together with the large atom number in the optical lattice, we are able to achieve very low clock instability (< 0.3 Hz in 1 s) [3]. Furthermore, I will show results from some of our recent investigations of key shifts for the Yb lattice clock, including high precision measurements of ultracold atom-atom interactions in the lattice and the dc Stark effect for the Yb clock transition (necessary for the evaluation of blackbody radiation shifts). [4pt] [1] H. Katori, M. Takamoto, V. G. Pal'chikov, and V. D. Ovsiannikov, Phys. Rev. Lett. 91, 173005 (2003). [0pt] [2] Andrei Derevianko and Hidetoshi Katori, Rev. Mod. Phys. 83, 331 (2011). [0pt] [3] Y. Y. Jiang, A. D. Ludlow, N. D. Lemke, R. W. Fox, J. A. Sherman, L.-S. Ma, and C. W. Oates
Li, Yang; Li, JiaHao; Liu, BaiXin
2015-02-14
Applying the constructed Ti-Nb potentials, molecular dynamics simulations were conducted to investigate the martensitic transformation of Ti100-xNbx alloys (x = 5, 10…25) from the α' phase (hcp) to the β phase (bcc). It is found that the transformation involved four phases, i.e. α', α'', fco (face-centered orthorhombic), and β phases. The structures of the obtained phases exhibit consistency with experimental data, verifying the validity of atomic simulations. The simulations not only revealed the processes of atomic displacements during the transformation, but also elucidated the underlying mechanism of the martensitic transformation at the atomic level. The martensitic transformation incorporates three types of coinstantaneous deformations i.e. slide, shear as well as extension, and the subsequent lattice constant relaxation. Furthermore, according to the proposed mechanism, the crystallographic correlation between the initial α' phase and the final β phase has been deduced. The simulation results provide a clear landscape on the martensitic transformation mechanism, facilitating our comprehensive understanding on the phase transition in the Ti-Nb system.
Moving embedded lattice solitons.
Malomed, B A; Fujioka, J; Espinosa-Cerón, A; Rodríguez, R F; González, S
2006-03-01
It was recently proved that solitons embedded in the spectrum of linear waves may exist in discrete systems, and explicit solutions for isolated unstable embedded lattice solitons (ELS) of a differential-difference version of a higher-order nonlinear Schrodinger equation were found [Gonzalez-Perez-Sandi, Fujioka, and Malomed, Physica D 197, 86 (2004)]. The discovery of these ELS gives rise to relevant questions such as the following: (1) Are there continuous families of ELS? (2) Can ELS be stable? (3) Is it possible for ELS to move along the lattice? (4) How do ELS interact? The present work addresses these questions by showing that a novel equation (a discrete version of a complex modified Korteweg-de Vries equation that includes next-nearest-neighbor couplings) has a two-parameter continuous family of exact ELS. These solitons can move with arbitrary velocities across the lattice, and the numerical simulations demonstrate that these ELS are completely stable. Moreover, the numerical tests show that these ELS are robust enough to withstand collisions, and the result of a collision is only a shift in the positions of the solitons. The model may apply to the description of a Bose-Einstein condensate with dipole-dipole interactions between the atoms, trapped in a deep optical-lattice potential.
Generalizing Word Lattice Translation
2008-02-01
demonstrate substantial gains for Chinese -English and Arabic -English translation. Keywords: word lattice translation, phrase-based and hierarchical...introduce in reordering models. Our experiments evaluating the approach demonstrate substantial gains for Chinese -English and Arabic -English translation. 15...Section 4 presents two applications of the noisier channel paradigm, demonstrating substantial performance gains in Arabic -English and Chinese -English
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.
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.
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.
Phenomenology Using Lattice QCD
NASA Astrophysics Data System (ADS)
Gupta, R.
2005-08-01
This talk provides a brief summary of the status of lattice QCD calculations of the light quark masses and the kaon bag parameter BK. Precise estimates of these four fundamental parameters of the standard model, i.e., mu, md, ms and the CP violating parameter η, help constrain grand unified models and could provide a window to new physics.
Phenomenology Using Lattice QCD
NASA Astrophysics Data System (ADS)
Gupta, R.
This talk provides a brief summary of the status of lattice QCD calculations of the light quark masses and the kaon bag parameter BK. Precise estimates of these four fundamental parameters of the standard model, i.e., mu, md, ms and the CP violating parameter η, help constrain grand unified models and could provide a window to new physics.
NASA Technical Reports Server (NTRS)
Savelyev, V. A.
1979-01-01
The means of ensuring total rigidity of lattice domes, using comparison with solid shells of 1-3 layers are discussed. Irregularities of manufacture, processing, and other factors are considered, as they relate to diminution of rigidity. The discussion uses the concepts of upper and lower critical loads on the structure in question.
NASA Astrophysics Data System (ADS)
Spencer, Russell K. W.; Curry, Paul F.; Wickham, Robert A.
2016-10-01
We examine nucleation of the stable body-centred-cubic (BCC) phase from the metastable uniform disordered phase in an asymmetric diblock copolymer melt. Our comprehensive, large-scale simulations of the time-dependent, mean-field Landau-Brazovskii model find that spherical droplets of the BCC phase nucleate directly from disorder. Near the order-disorder transition, the critical nucleus is large and has a classical profile, attaining the bulk BCC phase in an interior that is separated from disorder by a sharp interface. At greater undercooling, the amplitude of BCC order in the interior decreases and the nucleus interface broadens, leading to a diffuse critical nucleus. This diffuse nucleus becomes large as the simulation approaches the disordered phase spinodal. We show that our simulation follows the same nucleation pathway that Cahn and Hilliard found for an incompressible two-component fluid, across the entire metastable region. In contrast, a classical nucleation theory calculation based on the free energy of a planar interface between coexisting BCC and disordered phases agrees with simulation only in the limit of very small undercooling; we can expand this region of validity somewhat by accounting for the curvature of the droplet interface. A nucleation pathway involving a classical droplet persists, however, to deep undercooling in our simulation, but this pathway is energetically unfavourable. As a droplet grows in the simulation, its interface moves with a constant speed, and this speed is approximately proportional to the undercooling.
Spencer, Russell K W; Curry, Paul F; Wickham, Robert A
2016-10-14
We examine nucleation of the stable body-centred-cubic (BCC) phase from the metastable uniform disordered phase in an asymmetric diblock copolymer melt. Our comprehensive, large-scale simulations of the time-dependent, mean-field Landau-Brazovskii model find that spherical droplets of the BCC phase nucleate directly from disorder. Near the order-disorder transition, the critical nucleus is large and has a classical profile, attaining the bulk BCC phase in an interior that is separated from disorder by a sharp interface. At greater undercooling, the amplitude of BCC order in the interior decreases and the nucleus interface broadens, leading to a diffuse critical nucleus. This diffuse nucleus becomes large as the simulation approaches the disordered phase spinodal. We show that our simulation follows the same nucleation pathway that Cahn and Hilliard found for an incompressible two-component fluid, across the entire metastable region. In contrast, a classical nucleation theory calculation based on the free energy of a planar interface between coexisting BCC and disordered phases agrees with simulation only in the limit of very small undercooling; we can expand this region of validity somewhat by accounting for the curvature of the droplet interface. A nucleation pathway involving a classical droplet persists, however, to deep undercooling in our simulation, but this pathway is energetically unfavourable. As a droplet grows in the simulation, its interface moves with a constant speed, and this speed is approximately proportional to the undercooling.
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
2015-06-05
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.
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.
Ab initio calculations of the melting temperatures of refractory bcc metals.
Wang, L G; van de Walle, A
2012-01-28
We present ab initio calculations of the melting temperatures for bcc metals Nb, Ta and W. The calculations combine phase coexistence molecular dynamics (MD) simulations using classical embedded-atom method potentials and ab initio density functional theory free energy corrections. The calculated melting temperatures for Nb, Ta and W are, respectively, within 3%, 4%, and 7% of the experimental values. We compare the melting temperatures to those obtained from direct ab initio molecular dynamics simulations and see if they are in excellent agreement with each other. The small remaining discrepancies with experiment are thus likely due to inherent limitations associated with exchange-correlation energy approximations within density-functional theory.
Observations on the deformation-induced beta internal friction peak in bcc metals
NASA Technical Reports Server (NTRS)
Dicarlo, J. A.
1974-01-01
During a study of the effects of electron irradiation on the tungsten alpha mechanism, internal friction data were obtained. The data indicate that the mechanism underlying the beta peak does not possess the relaxation parameters generally associated with a simple dislocation process. The significance of the experimental results in the light of beta observations in other metals is discussed. It is suggested that the beta peaks in deformed bcc metals are the anelastic result of the thermally-activated relaxation of deformation-induced imperfections.
Radhakrishnan, Balasubramaniam; Gorti, Sarma B
2008-01-01
Thermo-mechanical processing to produce optimum grain structure and texture is key to the successful utilization of commercial aluminum alloys and steels as sheet products. Several modeling techniques have been developed in the past with a reasonably good predictive capability for bulk deformation textures. However, prediction of texture evolution during recrystallization remains very challenging because of uncertainties involved in predicting the mechanisms that lead to nuclei formation and crystallographic orientations of the nuclei, and the uncertainties involved in predicting the grain boundary properties that determine the growth kinetics of the nuclei. We present some of our recent work in modeling the recrystallization textures following hot deformation in polycrystalline BCC and FCC metals.
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)].
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.
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.
Critical currents in A-15 structure Nb3Al converted from cold-worked bcc structure
NASA Technical Reports Server (NTRS)
Woollam, J. A.; Alterovitz, S. A.; Haugland, E.; Webb, G. W.
1980-01-01
The paper considers critical currents in A-15 structure Nb3Al converted from a cold-worked bcc structure. Nb3Al prepared in the ductile phase by quenching and mechanical working followed by conversion to the A-15 structure could carry currents above 10 to the 9th power A/sq m in fields near 20 T. These critical currents are comparable to those of Nb3Ge and V3Ga which are closest competing materials for use in high fields; further enhancement of the critical current is possible if thermal treatments are optimized.
Isaka, Masahiko; Palasarn, Somporn; Sappana, Malipan; Srichomthong, Kitlada; Karunarathna, Samantha C; Hyde, Kevin D
2015-08-01
Two new prenylhydroquinone-derived compounds, Ientinospirol (1) and 1-(2,5-dihydroxyphenyl)-4-hydroxy-3-methyl-l-butanone (2), were isolated from cultures of the basidiomycete Lentinus similis BCC 52578, together with the known compounds panepoxydone (3), panepoxydione (4), isopanepoxydone (5), 2,2-dimethyl-6-hydroxy-2H-chromene (6), and (3R,4S)-3,4-dihydroxy-2,2-dimethyl-6-methoxychroman (7). Compounds 3 and 4 exhibited cytotoxicity against all cell-lines tested, while the other compounds were inactive.
Ascochlorin derivatives from the leafhopper pathogenic fungus Microcera sp. BCC 17074.
Isaka, Masahiko; Yangchum, Arunrat; Supothina, Sumalee; Laksanacharoen, Pattiyaa; Jennifer Luangsa-Ard, J; Hywel-Jones, Nigel L
2015-01-01
Two new ascochlorin derivatives, nectchlorins A (1) and B (2), together with eight known compounds (3-10), were isolated from cultures of the leafhopper pathogen Microcera sp. BCC 17074. The structures were elucidated on the basis of NMR spectroscopic and mass spectrometry data. The absolute configuration of 2 was determined by application of the modified Mosher's method. The absolute configuration of LL-Z 1272α epoxide (9), which is a plausible biosynthetic precursor of ascochlorins, was established by chemical correlations. Cytotoxic activities of these ascochlorin derivatives were evaluated.
EXAFS measurement of iron bcc-to-hcp phase transformation in nanosecond-laser shocks.
Yaakobi, B; Boehly, T R; Meyerhofer, D D; Collins, T J B; Remington, B A; Allen, P G; Pollaine, S M; Lorenzana, H E; Eggert, J H
2005-08-12
Extended x-ray absorption fine structure (EXAFS) measurements have demonstrated the phase transformation from body-centered-cubic (bcc) to hexagonal-close-packed (hcp) iron due to nanosecond, laser-generated shocks. The EXAFS spectra are also used to determine the compression and temperature in the shocked iron, which are consistent with hydrodynamic simulations and with the compression inferred from velocity interferometry. This is a direct, atomic-level, and in situ proof of shock-induced transformation in iron, as opposed to the previous indirect proof based on shock-wave splitting.
Comparison of void strengthening in fcc and bcc metals : large-scale atomic-level modelling.
Osetskiy, Yury N; Bacon, David J
2005-01-01
Strengthening due to voids can be a significant radiation effect in metals. Treatment of this by elasticity theory of dislocations is difficult when atomic structure of the obstacle and dislocation is influential. In this paper, we report results of large-scale atomic-level modelling of edge dislocation-void interaction in fcc (copper) and bcc (iron) metals. Voids of up to 5 nm diameter were studied over the temperature range from 0 to 600 K. We demonstrate that atomistic modelling is able to reveal important effects, which are beyond the continuum approach. Some arise from features of the dislocation core and crystal structure, others involve dislocation climb and temperature effects.
Localization oscillation in antidot lattices
NASA Astrophysics Data System (ADS)
Uryu, S.; Ando, T.
1998-06-01
The Anderson localization in square and hexagonal antidot lattices is numerically studied with the use of a Thouless number method. It is revealed that localization is very sensitive to the aspect ratio between the antidot diameter and the lattice constant. In a hexagonal lattice, both the Thouless number and the localization length oscillate with the period equal to the Al’tshuler-Aronov-Spivak oscillation. The oscillation is quite weak in a square lattice.
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.
Wang, B T; Shao, J L; Zhang, G C; Li, W D; Zhang, P
2009-12-02
Molecular dynamics simulations have been performed to study the structural transition in bcc iron under uniaxial strain loading. We found that the transition pressures are less dependent on the crystal orientations, ∼14 GPa for [001], [011], and [111] loadings. However, the pressure interval of a mixed phase for [011] loading is much shorter than loading along other orientations. In addition, the temperature increased amplitude for [001] loading is evidently lower than other orientations. The nucleation and growth of the hcp/fcc phases, and their crystal orientation dependence, were analyzed in detail, where the atom structure was presented by the topological medium-range-order analysis. For [001] compression, the hcp structure occurs first and grows into a laminar morphology in the (011)(bcc) plane with some fcc atoms as an intermediate structure. For loading along [011] and [111] directions, both hcp and fcc structure nucleation and growth along the {110}(bcc) planes are observed; their morphology is also discussed.
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
Saddle-point equilibrium lines between fcc and bcc phases in Al and Ca from first principles
NASA Astrophysics Data System (ADS)
Qiu, S. L.; Marcus, P. M.
2013-10-01
Phase equilibrium lines (denoted ph-eq lines) of face-centered-cubic (fcc) and body-centered-cubic (bcc) phases, as well as saddle-point equilibrium lines (denoted sp-eq lines) in Al and Ca are studied by first-principles total-energy calculations. For a non-vibrating crystal of Al we determine the transition pressure p t = 2.62 Mbar from fcc to bcc phase. The sp-eq line lies between the two ph-eq lines, merges with the bcc-eq line at V = 61 au3/atom ( p = 1.64 Mbar) and with the fcc-eq line at V = 42.4 au3/atom ( p = 5.50 Mbar), gives the Gibbs free energy barrier ΔG = 0.64 mRy/atom at p t . The bcc phase is unstable below 1.64 Mbar, while the fcc phase is unstable above 5.50 Mbar. In a non-vibrating crystal of Ca two sp-eq lines (denoted sp1-eq line and sp2-eq line, respectively) are found corresponding to two phase transitions: one is from fcc to bcc at p t1 = 89.6 kbar, the other is from bcc to fcc at p t2 = 787 kbar. The sp1-eq line merges with the bcc-eq line at V = 231 au3/atom ( p = 50 kbar) and with the fcc-eq line at V = 183 au3/atom ( p = 174 kbar), gives a barrier of Δ G 1 = 0.62 mRy/atom at p t1. The sp2-eq line merges with the bcc-eq line at V = 90 au3/atom ( p = 981 kbar) and with the fcc-eq line at V = 110 au3/atom ( p = 624 kbar), gives a barrier of Δ G 2 = 1.1 mRy/atom at p t2. The bcc phase is stable in the range from 50 kbar to 981 kbar but unstable outside this range, while the fcc phase is unstable in the range from 174 to 624 kbar but stable outside this range. This work confirms all the features of the sp-eq line described in our recent work [S.L. Qiu, P.M. Marcus, J. Phys.: Condens. Matter 24, 225501 (2012)] and finds two additional features: (1) there are two sp-eq lines corresponding to the two phase transitions between fcc and bcc phases in Ca; (2) fcc phase of Ca is unstable between the two merge points on the fcc-eq line but stable beyond them, while bcc phase of Ca is stable between the two merge points on the bcc-eq line but
Solving the puzzle of <100> interstitial loop formation in bcc Iron.
Xu, Haixuan; Stoller, Roger E; Osetsky, Yury N; Terentyev, Dmitry
2013-06-28
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.
Nanovoid growth in BCC α-Fe: influences of initial void geometry
NASA Astrophysics Data System (ADS)
Xu, Shuozhi; Su, Yanqing
2016-12-01
The growth of voids has a great impact on the mechanical properties of ductile materials by altering their microstructures. Exploring the process of void growth at the nanoscale helps in understanding the dynamic fracture of metals. While some very recent studies looked into the effects of the initial geometry of an elliptic void on the plastic deformation of face-centered cubic metals, a systematic study of the initial void ellipticity and orientation angle in body-centered cubic (BCC) metals is still lacking. In this paper, large scale molecular dynamics simulations with millions of atoms are conducted, investigating the void growth process during tensile loading of metallic thin films in BCC α-Fe. Our simulations elucidate the intertwined influences on void growth of the initial ellipticity and initial orientation angle of the void. It is shown that these two geometric parameters play an important role in the stress-strain response, the nucleation and evolution of defects, as well as the void size/outline evolution in α-Fe thin films. Results suggest that, together with void size, different initial void geometries should be taken into account if a continuum model is to be applied to nanoscale damage progression.
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.
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.
Surface energy and work function of fcc and bcc crystals: Density functional study
NASA Astrophysics Data System (ADS)
Wang, Jian; Wang, Shao-Qing
2014-12-01
The surface energies and work functions for six close-packed surfaces of 19 common fcc and bcc metals in the periodic table have been systematically calculated by means of the density functional theory (DFT) method. The accuracy of the results is established in comparison with the experimental and other theoretical values. The variations of work functions with the surface crystallographic orientation display a good regularity. For alkali metals, the work functions follow the sequence Φ(110) > Φ(133) > Φ(311) > Φ(120) > Φ(100) > Φ(111). But for the same crystal structure of bcc transition metals (Nb, Mo, Ta, W), the order is Φ(110) > Φ(133) > Φ(120) > Φ(111) > Φ(311) > Φ(100). The work functions for 3d, 4d and 5d transition fcc metals also display an obvious regularity and ordered as Φ(111) > Φ(100) > Φ(211) > Φ(123) > Φ(310) > Φ(110). Particular attention is paid to the surface energies anisotropy with the same crystal structure metals and the variations present a good regularity, too. Especially, a roughly inverse proportional relationship between the surface energy and work function is found.
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).
Fractional lattice charge transport
Flach, Sergej; Khomeriki, Ramaz
2017-01-01
We consider the dynamics of noninteracting quantum particles on a square lattice in the presence of a magnetic flux α and a dc electric field E oriented along the lattice diagonal. In general, the adiabatic dynamics will be characterized by Bloch oscillations in the electrical field direction and dispersive ballistic transport in the perpendicular direction. For rational values of α and a corresponding discrete set of values of E(α) vanishing gaps in the spectrum induce a fractionalization of the charge in the perpendicular direction - while left movers are still performing dispersive ballistic transport, the complementary fraction of right movers is propagating in a dispersionless relativistic manner in the opposite direction. Generalizations and the possible probing of the effect with atomic Bose-Einstein condensates and photonic networks are discussed. Zak phase of respective band associated with gap closing regime has been computed and it is found converging to π/2 value. PMID:28102302
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.
Jozef Dudek
2007-08-05
Charmonium is an attractive system for the application of lattice QCD methods. While the sub-threshold spectrum has been considered in some detail in previous works, it is only very recently that excited and higher-spin states and further properties such as radiative transitions and two-photon decays have come to be calculated. I report on this recent progress with reference to work done at Jefferson Lab.
Digital lattice gauge theories
NASA Astrophysics Data System (ADS)
Zohar, Erez; Farace, Alessandro; Reznik, Benni; Cirac, J. Ignacio
2017-02-01
We propose a general scheme for a digital construction of lattice gauge theories with dynamical fermions. In this method, the four-body interactions arising in models with 2 +1 dimensions and higher are obtained stroboscopically, through a sequence of two-body interactions with ancillary degrees of freedom. This yields stronger interactions than the ones obtained through perturbative methods, as typically done in previous proposals, and removes an important bottleneck in the road towards experimental realizations. The scheme applies to generic gauge theories with Lie or finite symmetry groups, both Abelian and non-Abelian. As a concrete example, we present the construction of a digital quantum simulator for a Z3 lattice gauge theory with dynamical fermionic matter in 2 +1 dimensions, using ultracold atoms in optical lattices, involving three atomic species, representing the matter, gauge, and auxiliary degrees of freedom, that are separated in three different layers. By moving the ancilla atoms with a proper sequence of steps, we show how we can obtain the desired evolution in a clean, controlled way.
NASA Astrophysics Data System (ADS)
Bietenholz, W.; Gerber, U.; Pepe, M.; Wiese, U.-J.
2010-12-01
We consider lattice field theories with topological actions, which are invariant against small deformations of the fields. Some of these actions have infinite barriers separating different topological sectors. Topological actions do not have the correct classical continuum limit and they cannot be treated using perturbation theory, but they still yield the correct quantum continuum limit. To show this, we present analytic studies of the 1-d O(2) and O(3) model, as well as Monte Carlo simulations of the 2-d O(3) model using topological lattice actions. Some topological actions obey and others violate a lattice Schwarz inequality between the action and the topological charge Q. Irrespective of this, in the 2-d O(3) model the topological susceptibility {χ_t} = {{{left< {{Q^2}} rightrangle }} left/ {V} right.} is logarithmically divergent in the continuum limit. Still, at non-zero distance the correlator of the topological charge density has a finite continuum limit which is consistent with analytic predictions. Our study shows explicitly that some classically important features of an action are irrelevant for reaching the correct quantum continuum limit.
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
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.
ERIC Educational Resources Information Center
Bronx Community Coll., NY.
This report describes the Bronx Community College (B.C.C.) freshmen class entering in September 1975, in terms of high school grade average and scores on reading-English and mathematics placement tests. As of the fall of 1974, B.C.C. enrolled a markedly higher proportion of students with high school averages below 70 percent than any other college…
Uhmann, Anja; Heß, Ina; Frommhold, Anke; König, Simone; Zabel, Sebastian; Nitzki, Frauke; Dittmann, Kai; Lühder, Fred; Christiansen, Hans; Reifenberger, Julia; Schulz-Schaeffer, Walter; Hahn, Heidi
2014-10-01
The development of basal cell carcinoma (BCC), the most frequently diagnosed tumor among persons with European ancestry, is closely linked to mutations in the Hedgehog (Hh) receptor and tumor suppressor Patched1 (Ptch). Using Ptch(flox/flox)CD4Cre(+/-) mice, in which Ptch was ablated in CD4Cre-expressing cells, we demonstrate that the targeted cells can give rise to BCC after treatment with DMBA (7,12-dimethylbenz(a)anthracene)/TPA (12-O-tetradecanoylphorbol-13-acetate), but not after wounding of the skin. In addition, in this model, BCC are not caused by malfunctioning of Ptch-deficient T cells, as BCC did not develop when bone marrow (BM) of Ptch(flox/flox)CD4Cre(+/-) mice was transplanted into Ptch wild-type mice. Instead, lineage-tracing experiments and flow cytometric analyses suggest that the tumors are initiated from rare Ptch-deficient stem cell-like cells of the epidermis that express CD4. As DMBA/TPA is a prerequisite for BCC development in this model, the initiated cells need a second stimulus for expansion and tumor formation. However, in contrast to papilloma, this stimulus seems to be unrelated to alterations in the Ras signaling cascade. Together, these data suggest that biallelic loss of Ptch in CD4(+) cells does not suffice for BCC formation and that BCC formation requires a second so far unknown event, at least in the Ptch(flox/flox)CD4Cre(+/-) BCC mouse model.
ERIC Educational Resources Information Center
Eagle, Norman
Profiles of freshmen students entering Bronx Community College (BCC) in September, 1976 and September, 1977 are presented in terms of their academic and remedial placement. For both years, nearly 70% of those who took placement tests in the reading/English area and subsequently enrolled were recommended for at least one remedial course; 75% of…
2010-01-01
Background Biopolymers have various applications in medicine, food and petroleum industries. The ascomycetous fungus Ophiocordyceps dipterigena BCC 2073 produces an exobiopolymer, a (1→3)-β-D-glucan, in low quantity under screening conditions. Optimization of O. dipterigena BCC 2073 exobiopolymer production using experimental designs, a scale-up in 5 liter bioreactor, analysis of molecular weight at different cultivation times, and levels of induction of interleukin-8 synthesis are described in this study. Results In order to improve and certify the productivity of this strain, a sequential approach of 4 steps was followed. The first step was the qualitative selection of the most appropriate carbon and nitrogen sources (general factorial design) and the second step was quantitative optimization of 5 physiological factors (fractional factorial design). The best carbon and nitrogen source was glucose and malt extract respectively. From an initial production of 2.53 g·L-1, over 13 g·L-1 could be obtained in flasks under the improved conditions (5-fold increase). The third step was cultivation in a 5 L bioreactor, which produced a specific growth rate, biomass yield, exobiopolymer yield and exobiopolymer production rate of 0.014 h-1, 0.32 g·g-1 glucose, 2.95 g·g biomass-1 (1.31 g·g-1 sugar), and 0.65 g.(L·d)-1, respectively. A maximum yield of 41.2 g·L-1 was obtained after 377 h, a dramatic improvement in comparison to the initial production. In the last step, the basic characteristics of the biopolymer were determined. The molecular weight of the polymer was in the range of 6.3 × 105 - 7.7 × 105 Da. The exobiopolymer, at 50 and 100. μg·mL-1, induced synthesis in normal dermal human fibroblasts of 2227 and 3363 pg·mL-1 interleukin-8 respectively. Conclusions High exobiopolymer yield produced by O. dipterigena BCC 2073 after optimization by qualitative and quantitative methods is attractive for various applications. It induced high IL-8 production by
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.
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.
Vaks, V. G. Zhuravlev, I. A.; Zabolotskii, A. D.
2012-03-15
The frequencies of the phonon branches that correspond to the vibrations of the close-packed atomic planes in bcc, fcc, and hcp crystals with short-range interatomic interaction are shown to be described by a universal relationship, which only contains two parameters for each branch, for any polarization {lambda}. These phonon branches correspond to the ({xi}, {xi}, 0) direction in bcc crystals, the ({xi}, {xi}, {xi}) direction in fcc crystals, and the (0, 0, {xi}) direction in hcp crystals. This universal relationship can only be violated by long-range interactions, namely, the interactions outside the sixth coordination shell in a bcc crystal, the fifth coordination shell in an fcc crystal, and the eleventh or tenth coordination shell in an hcp crystal. The effect of these long-range interactions for each phonon branch can be quantitatively characterized by certain parameters {Delta}{sub n{lambda}}, which are simply expressed in terms of the frequencies of three phonons of the branch. The values of these parameters are presented for all bcc, fcc, and hcp metals whose phonon spectra are measured. In most cases, the proposed relationships for the frequencies are found to be fulfilled accurate to several percent. In the cases where the {Delta}{sub n{lambda}} parameters are not small, they can give substantial information on the type and scale of long-range interaction effects in various metals.
Qin, Yi; Ye, Jichao; Wang, Peng; Gao, Liangbin; Jiang, Jianming; Wang, Suwei; Shen, Huiyong
2016-01-01
Polymethylmethacrylate (PMMA) bone cement, which is used as a filler material in vertebroplasty, is one of the major sources of pulmonary embolism in patients who have undergone vertebroplasty. In the present study, we established and evaluated two animal models of pulmonary embolism by injecting PMMA or biphasic calcium composite (BCC) bone cement with a negative surface charge. A total of 12 adults and healthy Wuzhishan minipigs were randomly divided into two groups, the PMMA and BBC groups, which received injection of PMMA bone cement and BBC bone cement with a negative surface charge in the circulation system through the pulmonary trunk, respectively, to construct animal models of pulmonary embolism. The hemodynamics, arterial blood gas, and plasma coagulation were compared between these two groups. In addition, morphological changes of the lung were examined using three-dimensional computed tomography. The results showed that both PMMA and BCC injections induced pulmonary embolisms in minipigs. Compared to the PMMA group, the BCC group exhibited significantly lower levels of arterial pressure, pulmonary artery pressure, blood oxygen pressure, blood carbon dioxide pressure, blood bicarbonate, base excess, antithrombin III and D-dimer. In conclusion, BCC bone cement with a negative surface charge is a promising filler material for vertebroplasty.
NASA Astrophysics Data System (ADS)
Lim, Hojun; Battaile, Corbett C.; Carroll, Jay D.; Boyce, Brad L.; Weinberger, Christopher R.
2015-01-01
In this work, we develop a crystal plasticity finite element model (CP-FEM) that constitutively captures the temperature and strain rate dependent flow stresses in pure BCC refractory metals. This model is based on the kink-pair theory developed by Seeger (1981) and is calibrated to available data from single crystal experiments to produce accurate and convenient constitutive laws that are implemented into a BCC crystal plasticity model. The model is then used to predict temperature and strain rate dependent yield stresses of single and polycrystal BCC refractory metals (molybdenum, tantalum, tungsten and niobium) and compared with existing experimental data. To connect to larger length scales, classical continuum-scale constitutive models are fit to the CP-FEM predictions of polycrystal yield stresses. The results produced by this model, based on kink-pair theory and with origins in dislocation mechanics, show excellent agreement with the Mechanical Threshold Stress (MTS) model for temperature and strain-rate dependent flow. This framework provides a method to bridge multiple length scales in modeling the deformation of BCC metals.
Ramirez, Dora P; Kurachi, Cristina; Inada, Natalia M; Moriyama, Lilian T; Salvio, Ana G; Vollet Filho, José D; Pires, Layla; Buzzá, Hilde H; de Andrade, Cintia Teles; Greco, Clovis; Bagnato, Vanderlei S
2014-03-01
Non-melanoma skin cancer is the most prevalent cancer type in Brazil and worldwide. Photodynamic therapy (PDT) is a noninvasive technique with excellent cosmetic outcome and good curative results, when used for the initial stages of skin cancer. A Brazilian program was established to determine the efficacy of methyl aminolevulinate (MAL)-PDT, using Brazilian device and drug. The equipment is a dual device that combines the photodiagnosis, based on widefield fluorescence, and the treatment at 630nm. A protocol was defined for the treatment of basal cell carcinoma with 20% MAL cream application. The program also involves the training of the medical teams at different Brazilian regions, and with distinct facilities and previous PDT education. In this report we present the partial results of 27 centers with 366 treated BCC lesions in 294 patients. A complete response (CR) was observed in 76.5% (280/366). The better response was observed for superficial BCC, with CR 160 lesions (80.4%), when compared with nodular or pigmented BCC. Experienced centers presented CR of 85.8% and 90.6% for superficial and nodular BCC respectively. A high influence of the previous doctor experience on the CR values was observed, especially due to a better tumor selection.
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, σ(0,bcc), between the bcc-crystal phase and the coexisting equilibrium fluid. Values obtained for σ(0,bcc) are on the order of a few k(B)T. 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, σ(0) 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.
Investigation of helium at a Y2Ti2O7 nanocluster embedded in a BCC Fe matrix.
Danielson, Thomas; Tea, Eric; Hin, Celine
2016-11-02
Nanostructured ferritic alloys (NFAs) are prime candidates for structural and first wall components of fission and fusion reactors. The main reason for this is their ability to effectively withstand high concentrations of the transmutation product helium. A high number density of oxide nanoclusters dispersed throughout a BCC Fe matrix act as trapping sites for helium and prevent its eventual delivery to high risk nucleation sites. The current study uses density functional theory to investigate the helium trapping mechanisms at the boundary between BCC iron and Y2Ti2O7, a common stoichiometry of the oxide nanoclusters in NFAs. The investigation is carried out on a structure matched oxide nanocluster that is embedded within a BCC Fe supercell. Investigation of the electronic structure and a mapping of the potential energy landscape reveals that the localized iono-covalent bonds present within the oxides create a potential energy-well within the metallically bonded BCC Fe matrix, so that trapping of helium at the oxide nanocluster is thermodynamically and kinetically favorable.
Thermodynamics of the Relationship between Lattice Energy and Lattice Enthalpy
NASA Astrophysics Data System (ADS)
Jenkins, H. Donald B.
2005-06-01
Incorporation of lattice potential energy, U POT , within a Born Fajans Haber thermochemical cycle based on enthalpy changes necessitates correction of the energy of the lattice to an enthalpy term, Δ H L . For a lattice containing p i ions of type i in the formula unit, the lattice enthalpy is given by Δ H L = U POT + ∑ s i [( c i /2) - 2] RT where R is the gas constant (= 8.314 J K -1 mol -1 ), T is the absolute temperature, and c i is defined according as to whether the ion i is monatomic ( c i = 3), linear polyatomic ( c i = 5), or polyatomic ( c i = 6), respectively.
NASA Astrophysics Data System (ADS)
Beane, Silas
2016-09-01
Over the last several decades, theoretical nuclear physics has been evolving from a very-successful phenomenology of the properties of nuclei, to a first-principles derivation of the properties of visible matter in the Universe from the known underlying theories of Quantum Chromodynamics (QCD) and Electrodynamics. Many nuclear properties have now been calculated using lattice QCD, a method for treating QCD numerically with large computers. In this talk, some of the most recent results in this frontier area of nuclear theory will be reviewed.
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.
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 heights are computed at free surfaces and compared to relevant experiments.
A molecular dynamics study of the phase transition in bcc metal nanoparticles.
Shibuta, Yasushi; Suzuki, Toshio
2008-10-14
The phase transition between liquid and solid phases in body-centered cubic (bcc) metal nanoparticles of iron, chromium, molybdenum, and tungsten with size ranging from 2000 to 31,250 atoms was investigated using a molecular dynamics simulation. The nucleation from an undercooled liquid droplet was observed during cooling in all nanoparticles considered. It was found that a nucleus was generated near one side of the particle and solidification spread toward the other side the during nucleation process. On the other hand, the surface melting and subsequent inward melting of the solid core of the nanoparticles were observed during heating. The depression of the melting point was proportional to the inverse of the particle radius due to the Gibbs-Thomson effect. On the other hand, the depression of the nucleation temperature during cooling was not monotonic with respect to the particle radius since the nucleation from an undercooled liquid depends on the event probability of an embryo or a nucleus.
Stability in bcc transition metals: Madelung and band-energy effects due to alloying.
Landa, A; Söderlind, P; Ruban, A V; Peil, O E; Vitos, L
2009-12-04
The phase stability of 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 body-centered-cubic phase relative to low-symmetry rhombohedral phases. We show that band-structure effects determine phase 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 higher d-transition series, electrostatic Madelung energy dominates and stabilizes the body-centered-cubic phase. This surprising prediction invalidates current understanding of simple d-electron bonding that dictates high-symmetry cubic and hexagonal phases.
NASA Astrophysics Data System (ADS)
Nguyen-Minh, T.; Sidor, J. J.; Petrov, R. H.; Kestens, L. A. I.
2015-04-01
Due to progressive deformation, the dislocation densities in crystals are accumulated and the resistance of grains to further deformation increases. Homogeneous deformation becomes energetically less favorable, which may result for some orientations in strain localization. In-grain shear banding, a typical kind of localized deformation in metals with BCC crystal structure, has been accounted for by the geometric softening of crystals. In this study, the occurrence of shear bands in rotated Goss ({110}<110>) orientations of Fe-Si steel is predicted by crystal plasticity simulations and validated by EBSD measurements. It was observed and confirmed by crystal plasticity modeling that such shear bands exhibit stable cube orientations The orientation evolution of crystals in shear bands and its impact on annealing texture of materials are also described.
Magnetic properties of bcc-Fe(001)/C₆₀ interfaces for organic spintronics.
Tran, T Lan Anh; Cakır, Deniz; Wong, P K Johnny; Preobrajenski, Alexei B; Brocks, Geert; van der Wiel, Wilfred G; de Jong, Michel P
2013-02-01
The magnetic structure of the interfaces between organic semiconductors and ferromagnetic contacts plays a key role in the spin injection and extraction processes in organic spintronic devices. We present a combined computational (density functional theory) and experimental (X-ray magnetic circular dichroism) study on the magnetic properties of interfaces between bcc-Fe(001) and C(60) molecules. C(60) is an interesting candidate for application in organic spintronics due to the absence of hydrogen atoms and the associated hyperfine fields. Adsorption of C(60) on Fe(001) reduces the magnetic moments on the top Fe layers by ∼6%, while inducing an antiparrallel magnetic moment of ∼-0.2 μ(B) on C(60). Adsorption of C(60) on a model ferromagnetic substrate consisting of three Fe monolayers on W(001) leads to a different structure but to very similar interface magnetic properties.
Vacancy-mediated fcc/bcc phase separation in Fe1-xNix ultrathin films
Mentes, T. O.; Stojic, N.; Vescovo, E.; ...
2016-08-01
The phase separation occurring in Fe-Ni thin lms 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 lms 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 di using species in forming the chemical heterogeneity. The experimentally-determined energy barrier of 1.59 0.09 eV is identi ed as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process ismore » attributed to vacancy creation without interstitials.« less
Compositional Variation of the Phonon Dispersion Curves of bcc Fe-Ga Alloys
Zarestky, Jerel L; Garlea, Vasile O; Lograsso, Tom; Schlagel, D. L.; Stassis, C.
2005-01-01
Inelastic neutron scattering techniques have been used to measure the phonon dispersion curves of bcc Fe1?xGax x=10.8, 13.3, 16.0, 22.5 alloys as a function of Ga concentration. The phonon frequencies of every branch were found to decrease significantly with increasing Ga concentration. The softening was most pronounced for the T2 0 branch and, to a lesser extent, the L branch in the vicinity of = 2 3. The concentration dependence of the shear elastic constant C =1/2 C11?C12 , calculated from the slope of the T2 0 branch, was found to agree with the results of sound velocity measurements. For the higher concentration sample measured, 22.5 at. % Ga, new branches appeared, an effect associated with the increase in the number of atoms per unit cell.
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.
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
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.
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.
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.
Atomic-level interaction of an edge dislocation and localized obstacles in fcc and bcc metals.
Osetskiy, Yury N; Bacon, David J
2004-01-01
Interaction between a moving dislocation and localized obstacles determines microstructure-induced hardening. The mechanisms and parameters of such interactions are necessary inputs to large scale dislocation dynamics modelling. We have developed a model to investigate these characteristics at the atomic level for dislocation-obstacle interactions under both static (T=0K) and dynamic (T>0K) conditions. We present results on hardening due to pinning of edge dislocations at obstacles such as voids, coherent precipitates and stacking fault tetrahedra in bcc-iron and fcc-copper at temperatures from 0 to 600K. It is demonstrated that atomic-scale simulation is required to determine the effects of stress, strain rate and temperature and that such effects cannot always be rationalized within continuum theory.
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.
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.
Lattice harmonics expansion revisited
NASA Astrophysics Data System (ADS)
Kontrym-Sznajd, G.; Holas, A.
2017-04-01
The main subject of the work is to provide the most effective way of determining the expansion of some quantities into orthogonal polynomials, when these quantities are known only along some limited number of sampling directions. By comparing the commonly used Houston method with the method based on the orthogonality relation, some relationships, which define the applicability and correctness of these methods, are demonstrated. They are verified for various sets of sampling directions applicable for expanding quantities having the full symmetry of the Brillouin zone of cubic and non-cubic lattices. All results clearly show that the Houston method is always better than the orthogonality-relation one. For the cubic symmetry we present a few sets of special directions (SDs) showing how their construction and, next, a proper application depend on the choice of various sets of lattice harmonics. SDs are important mainly for experimentalists who want to reconstruct anisotropic quantities from their measurements, performed at a limited number of sampling directions.
Orthocomplemented complete lattices and graphs
NASA Astrophysics Data System (ADS)
Ollech, Astrid
1995-08-01
The problem I consider originates from Dörfler, who found a construction to assign an Orthocomplemented lattice H(G) to a graph G. By Dörfler it is known that for every finite Orthocomplemented lattice L there exists a graph G such that H(G)=L. Unfortunately, we can find more than one graph G with this property, i.e., orthocomplemented lattices which belong to different graphs can be isomorphic. I show some conditions under which two graphs have the same orthocomplemented lattice.
S.R. Beane; P.F.Bedaque; A. Parreno; M.J. Savage
2004-04-01
The two-nucleon sector is near an infrared fixed point of QCD and as a result the S-wave scattering lengths are unnaturally large compared to the effective ranges and shape parameters. It is usually assumed that a lattice QCD simulation of the two-nucleon sector will require a lattice that is much larger than the scattering lengths in order to extract quantitative information. In this paper we point out that this does not have to be the case: lattice QCD simulations on much smaller lattices will produce rigorous results for nuclear physics.
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.
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.
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.
Recent progress in lattice QCD
Sharpe, S.R.
1992-12-01
A brief overview of the status of lattice QCD is given, with emphasis on topics relevant to phenomenology. The calculation of the light quark spectrum, the lattice prediction of {alpha} {sub {ovr MS}} (M {sub Z}), and the calculation of f{sub B} are discussed. 3 figs., 3 tabs., 40 refs.
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.
Study of lattice defect vibration
NASA Technical Reports Server (NTRS)
Elliott, R. J.
1969-01-01
Report on the vibrations of defects in crystals relates how defects, well localized in a crystal but interacting strongly with the other atoms, change the properties of a perfect crystal. The methods used to solve defect problems relate the properties of an imperfect lattice to the properties of a perfect lattice.
Branes and integrable lattice models
NASA Astrophysics Data System (ADS)
Yagi, Junya
2017-01-01
This is a brief review of my work on the correspondence between four-dimensional 𝒩 = 1 supersymmetric field theories realized by brane tilings and two-dimensional integrable lattice models. I explain how to construct integrable lattice models from extended operators in partially topological quantum field theories, and elucidate the correspondence as an application of this construction.
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"
Spin-lattice coupling in molecular dynamics simulation of ferromagnetic iron
NASA Astrophysics Data System (ADS)
Ma, Pui Wai
A model for magnetic iron where atoms are treated as classical particles with intrinsic spins is developed. The atoms interact via scalar many-body forces as well as via spin-dependent forces of the Heisenberg form. The coupling between the lattice and spin degrees of freedom is described by a coordinate-dependent exchange function, where the spin-orientation-dependent forces are proportional to the gradient of this function. A spin-lattice dynamics simulation approach extends the existing magnetic-potential treatment to the case where the strength of interaction between the atoms depends on the relative non-collinear orientations of their spins. An algorithm for integrating the linked spin-coordinate equations of motion is based on the 2nd order Suzuki-Trotter decomposition for the non-commuting evolution operators for both coordinates and spins. The notions of the spin thermostat and the spin temperature are introduced through the combined application of the Langevin spin dynamics and the fluctuation-dissipation theorem. We investigate several applications of the method, performing microcanonical ensemble simulations of adiabatic spin-lattice relaxation of periodic arrays of 180° domain-walls, and isothermal-isobaric ensemble dynamical simulations of thermally equilibrated homogeneous systems at various temperatures. The isothermal magnetization curve evaluated using the spin-lattice dynamics algorithm is well described by the mean-field approximation and agrees satisfactorily with the experimental data for a broad range of temperatures. The equilibrium time-correlation functions of spin orientations exhibit the presence of short-range magnetic order above the Curie temperature. Short-range order spin fluctuations are shown to contribute to the thermal expansion of the material. Simulations on thermal expansion and elastic response of bulk bcc iron, and magnetization in bcc iron thin films are also performed and the results discussed. Our analysis illustrates
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.
ERIC Educational Resources Information Center
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…
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.
First principles based multiscale modeling of single crystal plasticity: Application to BCC tantalum
NASA Astrophysics Data System (ADS)
Wang, Guofeng
We developed and exercised a first principles based multiscale approach to model plastic behaviors of high-purity Tantalum (Ta) single crystals. Our approach consists of three hierarchical parts. (1) Derive the atomistic interaction potential for Ta based on the data obtained from the accurate quantum mechanics (QM) calculation. (2) Predict the properties and behaviors of dislocations in the atomistic simulations using the derived first principles potential. (3) Describe the material plasticity in the kink pair mechanism based mesoscopic model with the input of the predicted atomistic level dislocation properties. In this thesis work, we accurately determined the core structure, core energy, Peierls energy barriers, Peierls stresses, kink formation energy, kink migration energy, and kink structures for 1/2a<111> screw dislocations in bcc Ta using molecular dynamics (MD) simulations. The major results are as follows. (1) The core energy is 1.400 eV/b for the asymmetric screw dislocation cores, which spread out along three <112> directions in the {110} planes. (2) The dislocation core is formed by the 12 atoms with higher strain energies around the dislocation center. (3) The twinning and anti-twinning asymmetry of shears is the main cause for the non-Schmid behavior of screw dislocations in bcc metals. (4) For 1/2a<111> screw dislocations in Ta, the Peierls energy barrier is 0.032 eV/b under twinning shears and 0.068 eV/b under anti-twinning shears. The Peierls stress is 790 MPa under twinning shears and 1430 MPa under anti-twinning shears. (5) The minimal energy cost to form a kink pair along the dislocation is 0.794 eV. (6) The effective kink pair nucleation length is 16 b. (7) There are two kinds of elementary kinks and six kinds of composite kinks. We further input these atomistic simulation results to a mesoscopic plasticity model [A. M. Cuitino, L. Stainer and M. Ortiz, Journal of the Mechanics and Physics of Solids, 2001]. The resulting atomistically informed
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
Park, Jin; Cho, Yong-Sun; Song, Ki-Hun; Lee, Jong-Sun; Yun, Seok-Kweon; Kim, Han-Uk
2011-08-01
Basal cell carcinoma (BCC) is one of the most commonly diagnosed malignant skin tumors and develops characteristically on sun-exposed areas, such as the head and neck. Ultraviolet light exposure is an important etiologic factor in BCCs, and BCCs arising from non-sun- exposed areas are, therefore, very rare. In particular, the axilla, nipple, the genital and perianal areas are not likely to be exposed to ultraviolet light; thus, if BCC develops in these areas, other predisposing factors should be considered. Herein, we report a case of BCC arising on the pubic area in a 70-year-old man. We also performed a survey of the literature and discussed the 19 cases of BCC from non-sun-exposed areas reported to date in Korea.
Park, Jin; Cho, Yong-Sun; Song, Ki-Hun; Lee, Jong-Sun; Kim, Han-Uk
2011-01-01
Basal cell carcinoma (BCC) is one of the most commonly diagnosed malignant skin tumors and develops characteristically on sun-exposed areas, such as the head and neck. Ultraviolet light exposure is an important etiologic factor in BCCs, and BCCs arising from non-sun- exposed areas are, therefore, very rare. In particular, the axilla, nipple, the genital and perianal areas are not likely to be exposed to ultraviolet light; thus, if BCC develops in these areas, other predisposing factors should be considered. Herein, we report a case of BCC arising on the pubic area in a 70-year-old man. We also performed a survey of the literature and discussed the 19 cases of BCC from non-sun-exposed areas reported to date in Korea. PMID:21909220
A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals.
Wilson, S R; Mendelev, M I
2016-04-14
We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).
A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals
NASA Astrophysics Data System (ADS)
Wilson, S. R.; Mendelev, M. I.
2016-04-01
We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals).
A Ti-V-based bcc phase alloy for use as metal hydride electrode with high discharge capacity.
Yu, X B; Wu, Z; Xia, B J; Xu, N X
2004-07-08
The electrochemical characteristics of single bcc phase Ti-30V-15Cr-15Mn alloy were investigated. It was demonstrated that the single bcc phase alloy has high electrochemical discharge performance at high temperature. Its discharge capacity is closely related with temperature and discharge current. The first discharge capacities of 580-814 mAh g(-1) of the alloy powder were obtained at discharge current of 45-10 mA g(-1) in 6 M KOH solution at 353 K. Although the electrochemical cycle life of the alloy is unsatisfactory at present, it opens up prospects for developing a new hydrogen storage alloy with high hydrogen capacity for use as high performance metal hydride electrodes in rechargeable Ni-MH battery.
The fcc-bcc Bain path in In-Sn and related alloys at ambient and high pressure.
Degtyareva, Valentina F
2009-03-04
Experimental high-pressure structural studies on an In-Sn alloy containing 8 at.% Sn reveal an isostructural transition of a face-centered tetragonal phase at pressures above 15 GPa with a switch of the axial ratio from c/a>1 to c/a<1. Such tetragonal phases in binary alloys based on In and Sn are analyzed in relation to the Bain path, i.e. a transformation between a face-centered cubic (fcc) and a body-centered cubic (bcc) structure. Variation of the axial ratio c/a in these phases correlates with the average number of valence electrons per atom in an alloy. A common Bain path from fcc to bcc is discussed within a nearly-free-electron model of Brillouin-zone-Fermi-sphere interactions.
A systematic study on the interfacial energy of O-line interfaces in fcc/bcc systems
NASA Astrophysics Data System (ADS)
Dai, Fuzhi; Zhang, Wenzheng
2013-10-01
Habit planes between face-centered cubic (fcc)/body-centered cubic (bcc) phases usually exhibit irrational orientations, which often agree with the O-line criterion. Previously, energy calculation was made to test whether the habit planes were energetically favorable, but the values of the energy were found very sensitive to the initial atomic configuration in an irrationally orientated interface. In this paper, under the O-line condition, simple selection criteria are proposed to define and remove interfacial interstitials and vacancies in the initial atomic configuration. The criteria are proved to be effective in obtaining robust energy results. Interfacial energies of two types of O-line interfaces in fcc/bcc systems are calculated following the criteria. The observed transformation crystallography of precipitates in Ni-Cr and Cu-Cr systems can be explained consistently as the irrational habit plane in each system is associated with the lowest energy O-line interface.
Large-scale Molecular Dynamics Simulations of Shock-induced Plasticity and Twinning in bcc Nb and Ta
NASA Astrophysics Data System (ADS)
Germann, Timothy; Zhang, Ruifeng; Ravelo, Ramon
2013-06-01
Large-scale classical molecular dynamics (MD) simulations are used to investigate dislocation slip and twinning activity in bcc metals under shock compression. We will discuss both the orientation-dependent response of Nb and Ta single crystals, as well as the more complex response of nanocrystalline samples. Of particular importance as MD simulations are becoming applied to model more complex materials, we will discuss issues related to the interatomic potential description and the analysis of the deformation response. Embedded atom method (EAM) potentials for shock compression studies must properly describe the energy landscape under the pressure range of interest; and an orientation imaging map technique is described for following the plastic response of fcc and bcc metals.
Adhesion at the interfaces between BCC metals and {alpha}-Al{sub 2}O{sub 3}
Melnikov, V. V. Kulkova, S. E.
2012-02-15
Ab initio calculations of the atomic and electronic structures of Me(111)/{alpha}-Al{sub 2}O{sub 3}(0001) interfaces (Me = V, Cr, Nb, Mo, Ta, W) in the framework of density functional theory are reported. The energies of separation of metal films from oxide surfaces have been calculated. The structural and electronic factors responsible for the strong adhesion of bcc metal films on the oxygen termination of the surface of aluminum oxide have been analyzed.
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.
Isaka, Masahiko; Haritakun, Rachada; Intereya, Kamolphan; Thanakitpipattana, Donnaya; Hywel-Jones, Nigel L
2014-05-01
Torrubiellone E (1), a new N-hydroxypyridone alkaloid, was isolated from the spider pathogenic fungus Torrubiella longissima BCC 2022, together with the known compounds, torrubiellones A (2) and B (3), and JBIR-130 (4). Compound 1 exhibited antimalarial activity against Plasmodium falciparum K1 with an IC5 value of 3.2 microg/mL, while it also showed weak cytotoxic activities.
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.
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: Status and Prospect
Ukawa, Akira
2006-02-08
A brief review is given of the current status and near-future prospect of lattice QCD studies of the Standard Model. After summarizing a bit of history, we describe current attempts toward inclusion of dynamical up, down and strange quarks. Recent results on the light hadron mass spectrum as well as those on the heavy quark quantities are described. Recent work on lattice pentaquark search is summarized. We touch upon the PACS-CS Project for building our next machine for lattice QCD, and conclude with a summary of computer situation and the physics possibilities over the next several years.
Yang, Yi-feng; Fisk, Zachary; Lee, Han-Oh; Thompson, J D; Pines, David
2008-07-31
The origin of magnetic order in metals has two extremes: an instability in a liquid of local magnetic moments interacting through conduction electrons, and a spin-density wave instability in a Fermi liquid of itinerant electrons. This dichotomy between 'local-moment' magnetism and 'itinerant-electron' magnetism is reminiscent of the valence bond/molecular orbital dichotomy present in studies of chemical bonding. The class of heavy-electron intermetallic compounds of cerium, ytterbium and various 5f elements bridges the extremes, with itinerant-electron magnetic characteristics at low temperatures that grow out of a high-temperature local-moment state. Describing this transition quantitatively has proved difficult, and one of the main unsolved problems is finding what determines the temperature scale for the evolution of this behaviour. Here we present a simple, semi-quantitative solution to this problem that provides a basic framework for interpreting the physics of heavy-electron materials and offers the prospect of a quantitative determination of the physical origin of their magnetic ordering and superconductivity. It also reveals the difference between the temperature scales that distinguish the conduction electrons' response to a single magnetic impurity and their response to a lattice of local moments, and provides an updated version of the well-known Doniach diagram.
NASA Astrophysics Data System (ADS)
Narayanan, Sankar; McDowell, David L.; Zhu, Ting
2014-04-01
The mobility of dislocation in body-centered cubic (BCC) metals is controlled by the thermally activated nucleation of kinks along the dislocation core. By employing a recent interatomic potential and the Nudged Elastic Band method, we predict the atomistic saddle-point state of 1/2<111> screw dislocation motion in BCC iron that involves the nucleation of correlated kinkpairs and the resulting double superkinks. This unique process leads to a single-humped minimum energy path that governs the one-step activation of a screw dislocation to move into the adjacent {110} Peierls valley, which contrasts with the double-humped energy path and the two-step transition predicted by other interatomic potentials. Based on transition state theory, we use the atomistically computed, stress-dependent kinkpair activation parameters to inform a coarse-grained crystal plasticity flow rule. Our atomistically-informed crystal plasticity model quantitatively predicts the orientation dependent stress-strain behavior of BCC iron single crystals in a manner that is consistent with experimental results. The predicted temperature and strain-rate dependencies of the yield stress agree with experimental results in the 200-350 K temperature regime, and are rationalized by the small activation volumes associated with the kinkpair-mediated motion of screw dislocations.
Yeo, Sang Chul; Han, Sang Soo; Lee, Hyuck Mo
2013-04-14
We report first-principles calculations of adsorption, dissociation, penetration, and diffusion for the complete nitridation mechanism of nitrogen molecules on a pure Fe surface (bcc, ferrite phase). The mechanism of the definite reaction path was calculated by dividing the process into four steps. We investigated various reaction paths for each step including the energy barrier based on the climb image nudged elastic band (CI-NEB) method, and the complete reaction pathway was computed as the minimum energy path (MEP). The adsorption characteristics of nitrogen (N) and molecular nitrogen (N2) indicate that nitrogen atoms and molecules are energetically favorable at the hollow sites on pure Fe(100) and (110). The dissociation of the nitrogen molecule (N2) was theoretically supported by electronic structure calculations. The penetration of nitrogen from the surface to the sub-surface has a large energy barrier compared with the other steps. The activation energy calculated for nitrogen diffusion in pure bcc Fe was in good agreement with the experimental results. Finally, we confirmed the rate-determining step for the full nitridation reaction pathway. This study provides fundamental insight into the nitridation mechanism for nitrogen molecules in pure bcc Fe.
Fugthong, Anusorn; Boonyapakron, Katewadee; Sornlek, Warasirin; Tanapongpipat, Sutipa; Eurwilaichitr, Lily; Pootanakit, Kusol
2010-03-01
A mature phytase cDNA, encoding 441 amino acids, from Eupenicillium parvum (BCC17694) was cloned into a Pichia pastoris expression vector, pPICZ alpha A, and was successfully expressed as active extracellular glycosylated protein. The recombinant phytase contained the active site RHGXRXP and HD sequence motifs, a large alpha/beta domain and a small alpha-domain that are typical of histidine acid phosphatase. Glycosylation was found to be important for enzyme activity which is most active at 50 degrees C and pH 5.5. The recombinant phytase displayed broad substrate specificity toward p-nitrophenyl phosphate, sodium-, calcium-, and potassium-phytate. The enzyme lost its activity after incubating at 50 degrees C for 5 min and is 50% inhibited by 5mM Cu(2+). However, the enzyme exhibits broad pH stability from 2.5 to 8.0 and is resistant to pepsin. In vitro digestibility test suggested that BCC17694 phytase is at least as effective as another recombinant phytase (r-A170) which is comparable to Natuphos, a commercial phytase, in releasing phosphate from corn-based animal feed, suggesting that BCC17694 phytase is suitable for use as phytase supplement in the animal diet.
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.
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
Phase-field simulation of stripe arrays on metal bcc(110) surfaces.
Yu, Yan-Mei; Backofen, Rainer; Voigt, Axel
2008-05-01
By using a phase-field model, we simulate formation and growth of stripe arrays starting with anisotropic growth of islands under the Ehrlich-Schwoebel barrier on metal bcc(110) surfaces. The anisotropy is incorporated in terms of attachment kinetics that is locally limited at the island edge aligned to the y axis (or 100 ) and instantaneous at the island edge aligned to the x axis (or 110 ). By reproducing the stripe arrays under various anisotropy magnitudes, we investigate dynamics of formation and growth of the stripe arrays. While enhancing coarsening in the y direction, the anisotropy suppresses coarsening in the x direction at the early stage, which contributes to formation of stripe arrays. At long times, the stripe arrays develop the quasiperiodic uniaxial structure with the selected transversal slope and the decreasing longitudinal slope as consequence of competition between coarsening and roughening. At the case of the large anisotropy magnitude, the fast roughening is caused by the strongly limited attachment kinetics, where the transversal coarsening turns fast and then the uniaxial growth is broken finally. For the weak roughening at the case of the reduced anisotropy magnitude, the slow transversal coarsening is achieved with the fast longitudinal coarsening, which contributes to the stripe arrays of the regular period and the increasing uniaxial length. Such arrays have the potential to be used as templates to grow one-dimensional nanostructures.
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.
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).
Change of regime of decay of elastic precursor wave in BCC metals
NASA Astrophysics Data System (ADS)
Zaretsky, Eugene; Kanel, Gennady
2015-06-01
Our studies of decay of elastic precursor wave with propagation distance in five BCC metals, namely V, Ta, Fe, Nb, and Mo show that at propagation distances of about h * = 1 mm the regime of the decay is changed. At propagation distances smaller than h * the decay is fast and the spatial variation of the elastic wave amplitude σHEL is described by the power function σHEL =σ0(h /h0)-α with α ranged between 0.3 and 0.7 for different metals at different temperatures. Beyond the distance h * the decay is much slower and is characterized by much lower values of α, of about 0.1 or less. The stresses τ* at which the transition occurs at room temperature is close to the Peierls stresses τP of the studied metals. This allows us to conclude that the change of the decay regime at τ* is caused by the change of the mode of the dislocations motion from the over-barrier glide controlled by the phonon viscous drag above τ* to that controlled by thermally activated generation/motion of the dislocation double-kinks below τ*. The decline of τ* with temperature (~ 50% over 1000-K interval) agrees with the growing with temperature support of dislocation motion by thermal fluctuation.
Sivak, Alexander B.; Chernov, Viatcheslav M.; Romanov, Vladimir A.
2008-04-10
The formation energy, the relaxation volume, the dipole-force tensor, the self strain tensor and strain fields of interstitial dislocation loops in bcc iron (clusters of self interstitial atoms) have been calculated by molecular statics. Hexagonal and square dislocation loops of different types with different Burgers vectors, directions of dislocation segments and habit planes containing up to {approx}2500 self-interstitials have been considered. Analytical expressions describing size dependence of the formation energy, the relaxation volume and the self strain tensor for the loops stated have been obtained. The most energetically favorable loops are hexagonal loops with Burgers vector a/2<111> and habit plane {l_brace}11x{r_brace}, where x takes values in the range from 0 to 1 depending on the loop size. The formation energy of a<100> loops with <100> and <110> dislocation segments is {approx}14% and 23% greater than that of hexagonal a/2<111> loops at N>500, respectively. The analysis of the formation energies of a/2<111> and a<100> loops demonstrated that the nucleation of an a<100> loop by joining of two a/2<111> loops is possible when the total number of constituent self-interstitials in these loops is larger than 13.
Zhou, Dongwen; Visessanguan, Wonnop; Chaikaew, Siriporn; Benjakul, Soottawat; Oda, Kohei; Wlodawer, Alexander
2014-07-01
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.
Vacancy-solute interactions in ferromagnetic and paramagnetic bcc iron: Ab initio calculations
NASA Astrophysics Data System (ADS)
Gorbatov, O. I.; Korzhavyi, P. A.; Ruban, A. V.; Johansson, B.; Gornostyrev, Yu. N.
2011-12-01
Vacancy-solute interactions play a crucial role in diffusion-controlled processes, such as ordering or decomposition, which occur in alloys under heat treatment or under irradiation. Detailed knowledge of these interactions is important for predicting long-term behavior of nuclear materials (such as reactor steels and nuclear-waste containers) as well as for advancing our general understanding of kinetic processes in alloys. Using first-principles calculations based on the density functional theory and employing the locally self-consistent Green's function technique, we develop a database of vacancy-solute interactions in dilute alloys of bcc Fe with 3p (Al, Si, P, S), 3d (Sc-Cu), and 4d (Y-Ag) elements. Unrelaxed interactions within the first three coordination shells have been computed in the ferromagnetic state as well as in the paramagnetic (disordered local moment) state of the iron matrix. Magnetism is found to have a strong effect on the vacancy-solute interactions. Implications of the obtained results for interpreting the effects of vacancy trapping and enhanced impurity diffusion are discussed.
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.
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
2016-09-01
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.
The electronic structure and bonding of H pairs at Σ=5 BCC Fe grain boundary
NASA Astrophysics Data System (ADS)
Gesari, S. B.; Pronsato, M. E.; Juan, A.
2002-02-01
The H-Fe interaction at a grain boundary (GB) in BCC Fe was studied using qualitative electronic structure calculations in the framework of the atom superposition and electron delocalization molecular orbital (ASED-MO) theory. Calculations were performed using an Fe 196 cluster to simulate the 36.9° [1 0 0] {0 1 3} symmetrical tilt GB structure. The most stable positions for one H atom and two H atoms at the GB core were determined. The total energy of the cluster decreases when the H atoms are at that location, making it a possible site for H accumulation. An analysis of the orbital interaction reveals that H-Fe bonding involves mainly the Fe 4s and H 1s orbitals. In general, H drain charge from the first neighbor Fe atoms. The crystal orbital overlap population (COOP) curves gives a measure of Fe-Fe bond weakening due to H segregate at GB. Some Fe-Fe bonds in the GB plane shows a 60% decrease in the overlap population when H is present. H-H interaction was also analyzed. Although some H-H association is reveled no bond is formed between the impurity atoms.
Atomic-Scale Mechanisms of Void Hardening in BCC and FCC Metals
Osetskiy, Yury N; Bacon, David J
2010-01-01
Strengthening due to voids can be a significant effect of radiation damage in metals, but treatment of this by elasticity theory of dislocations is difficult when the mechanisms controlling the obstacle strength are atomic in nature. Results are reported of atomic-scale modelling to compare edge dislocation-void interaction in fcc copper and bcc iron. Voids of up to 6 nm diameter in iron and 8 nm diameter in copper were studied over the temperature range 0 to 600 K at different applied strain rates. Voids in iron are strong obstacles, for the dislocation has to adopt a dipole-like configuration at the void before breaking away. The dipole unzips at the critical stress when the dislocation is able to climb by absorbing vacancies and leave the void surface. Dislocation dissociation into Shockley partials in copper prevents dislocation climb and affects the strength of small and large voids differently. Small voids are much weaker obstacles than those in iron because the partials break from a void individually. Large voids are at least as strong as those in iron, but the controlling mechanism depends on temperature.
Influence of grain boundary character on point defect formation energies in BCC Fe
Tschopp, Mark A.; Horstemeyer, Mark; Gao, Fei; Sun, Xin; Khaleel, Mohammad A.
2012-03-01
The objective of this research is to understand how grain boundary character influences formation of vacancies and interstitials to grain boundaries in BCC Fe. In this study, molecular statics simulations were used to obtain a large number of minimum energy grain boundary structures in the <100> and <110> symmetric tilt grain boundary system. Then, simulations were used to calculate the formation energies associated with vacancies and self-interstitial atoms at atomic positions within 20 Angstroms of the boundary. As a first analysis, the vacancy formation energies are examined here. The simulation results show how the vacancy formation energies are influenced by grain boundary structure. Low angle boundaries are found to be an effective sink for vacancies along planes adjacent to grain boundary dislocations, while high angle low sigma grain boundaries are less effective sinks for vacancies. The grain boundary sink strength is postulated to depend upon the minimum vacancy formation energy and the influence of grain boundary character on this is shown. Interestingly, low sigma boundaries in the <100> symmetric tilt grain boundary system have higher minimum vacancy formation energies, while this quantity does not seem to be influenced by misorientation angle or grain boundary energy. The significance of this research is that atomistic simulations of this kind may ultimately help inform damage evolution via grain boundaries in multiscale models for irradiated materials as well as its implications for grain boundary engineering.
Counting Lattice-Gas Invariants
2007-11-02
Dominique d’Humières, Brosl Hasslacher, Pierre Lallemand, Yves Pomeau, and Jean-Pierre Rivet . Lattice gas hydrodynamics in two and three dimensions...177. Springer -Verlag, Februrary 1989. Proceedings of the Winter School, Les Houches, France. 6
LATTICE QCD AT FINITE TEMPERATURE.
PETRECZKY, P.
2005-03-12
I review recent progress in lattice QCD at finite temperature. Results on the transition temperature will be summarized. Recent progress in understanding in-medium modifications of interquark forces and quarkonia spectral functions at finite temperatures is discussed.
Lattice Multiplication: Old and New.
ERIC Educational Resources Information Center
Givan, Betty; Karr, Rosemary
1988-01-01
The author presents two examples of lattice multiplication followed by a computer algorithm to perform this multiplication. The algorithm is given in psuedocode but could easily be given in Pascal. (PK)
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.
Lattice Studies of Hyperon Spectroscopy
Richards, David G.
2016-04-01
I describe recent progress at studying the spectrum of hadrons containing the strange quark through lattice QCD calculations. I emphasise in particular the richness of the spectrum revealed by lattice studies, with a spectrum of states at least as rich as that of the quark model. I conclude by prospects for future calculations, including in particular the determination of the decay amplitudes for the excited states.
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.
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.
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.
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.
Lattice QCD: A Brief Introduction
NASA Astrophysics Data System (ADS)
Meyer, H. B.
A general introduction to lattice QCD is given. The reader is assumed to have some basic familiarity with the path integral representation of quantum field theory. Emphasis is placed on showing that the lattice regularization provides a robust conceptual and computational framework within quantum field theory. The goal is to provide a useful overview, with many references pointing to the following chapters and to freely available lecture series for more in-depth treatments of specifics topics.
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.
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.
Advances in Lattice Quantum Chromodynamics
NASA Astrophysics Data System (ADS)
McGlynn, Greg
In this thesis we make four contributions to the state of the art in numerical lattice simulations of quantum chromodynamics (QCD). First, we present the most detailed investigation yet of the autocorrelations of topological observations in hybrid Monte Carlo simulations of QCD and of the effects of the boundary conditions on these autocorrelations. This results in a numerical criterion for deciding when open boundary conditions are useful for reducing these autocorrelations, which are a major barrier to reliable calculations at fine lattice spacings. Second, we develop a dislocation-enhancing determinant, and demonstrate that it reduces the autocorrelation time of the topological charge. This alleviates problems with slow topological tunneling at fine lattice spacings, enabling simulations on fine lattices to be completed with much less computational effort. Third, we show how to apply the recently developed zMobius technique to hybrid Monte Carlo evolutions with domain wall fermions, achieving nearly a factor of two speedup in the light quark determinant, the single most expensive part of the calculation. The dislocation-enhancing determinant and the zMobius technique have enabled us to begin simulations of fine ensembles with four flavors of dynamical domain wall quarks. Finally, we show how to include the previously-neglected G1 operator in nonperturbative renormalization of the DeltaS = 1 effective weak Hamiltonian on the lattice. This removes an important systematic error in lattice calculations of weak matrix elements, in particular the important K → pipi decay.
Optimal lattice-structured materials
NASA Astrophysics Data System (ADS)
Messner, Mark C.
2016-11-01
This work 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 describing 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.
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
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 describing 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.
Phyllotaxis of flux lattices in layered superconductors
Levitov, L.S. )
1991-01-14
The geometry of a flux lattice pinned by superconducting layers is studied. Under variation of magnetic field the lattice undergoes an infinite sequence of continuous transitions corresponding to different ways of selection of shortest distances. All possible lattices form a hierarchical structure identified as the hierarchy of Farey numbers. It is shown that dynamically accessible lattices are characterized by pairs of consecutive Fibonacci numbers.
Phase stability of ternary fcc and bcc Fe-Cr-Ni alloys
NASA Astrophysics Data System (ADS)
Wróbel, Jan S.; Nguyen-Manh, Duc; Lavrentiev, Mikhail Yu.; Muzyk, Marek; Dudarev, Sergei L.
2015-01-01
The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, and Cr-Ni alloys, and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), cluster expansion (CE), and magnetic cluster expansion (MCE) approaches. Energies, magnetic moments, and volumes of more than 500 alloy structures have been evaluated using DFT, and the predicted most stable configurations are compared with experimental observations. Deviations from the Vegard law in fcc Fe-Cr-Ni alloys, resulting from the nonlinear variation of atomic magnetic moments as functions of alloy composition, are observed. The accuracy of the CE model is assessed against the DFT data, where for ternary Fe-Cr-Ni alloys the cross-validation error is found to be less than 12 meV/atom. A set of cluster interaction parameters is defined for each alloy, where it is used for predicting new ordered alloy structures. The fcc Fe2CrNi phase with Cu2NiZn -like crystal structure is predicted to be the global ground state of ternary Fe-Cr-Ni alloys, with the lowest chemical ordering temperature of 650 K. DFT-based Monte Carlo (MC) simulations are applied to the investigation of order-disorder transitions in Fe-Cr-Ni alloys. The enthalpies of formation of ternary alloys predicted by MC simulations at 1600 K, combined with magnetic correction derived from MCE, are in excellent agreement with experimental values measured at 1565 K. The relative stability of fcc and bcc phases is assessed by comparing the free energies of alloy formation. The evaluation of the free energies involved the application of a dedicated algorithm for computing the configurational entropies of the alloys. Chemical order is analyzed, as a function of temperature and composition, in terms of the Warren-Cowley short-range order (SRO) parameters and effective chemical pairwise interactions. In addition to compositions close to binary intermetallic phases CrNi2, FeNi, FeNi3, and FeNi8, pronounced chemical order is found
A Thermostable phytase from Neosartorya spinosa BCC 41923 and its expression in Pichia pastoris.
Pandee, Patcharaporn; Summpunn, Pijug; Wiyakrutta, Suthep; Isarangkul, Duangnate; Meevootisom, Vithaya
2011-04-01
A phytase gene was cloned from Neosartorya spinosa BCC 41923. The gene was 1,455 bp in size, and the mature protein contained a polypeptide of 439 amino acids. The deduced amino acid sequence contains the consensus motif (RHGXRXP) which is conserved among phytases and acid phosphatases. Five possible disulfide bonds and seven potential N-glycosylation sites have been predicted. The gene was expressed in Pichia pastoris KM71 as an extracellular enzyme. The purified enzyme had specific activity of 30.95 U/mg at 37°C and 38.62 U/mg at 42°C. Molecular weight of the deglycosylated recombinant phytase, determined by SDS-PAGE, was approximately 52 kDa. The optimum pH and temperature for activity were pH 5.5 and 50°C. The residual phytase activity remained over 80% of initial activity after the enzyme was stored in pH 3.0 to 7.0 for 1 h, and at 60% of initial activity after heating at 90°C for 20 min. The enzyme exhibited broad substrate specificity, with phytic acid as the most preferred substrate. Its K (m) and V (max) for sodium phytate were 1.39 mM and 434.78 U/mg, respectively. The enzyme was highly resistant to most metal ions tested, including Fe(2+), Fe(3+), and Al(3+). When incubated with pepsin at a pepsin/phytase ratio of 0.02 (U/U) at 37°C for 2 h, 92% of its initial activity was retained. However, the enzyme was very sensitive to trypsin, as 5% of its initial activity was recovered after treating with trypsin at a trypsin/phytase ratio of 0.01 (U/U).
Investigation on antimicrobial agents of the terrestrial Streptomyces sp. BCC71188.
Supong, Khomsan; Sripreechasak, Paranee; Tanasupawat, Somboon; Danwisetkanjana, Kannawat; Rachtawee, Pranee; Pittayakhajonwut, Pattama
2017-01-01
The terrestrial actinomycete strain BCC71188 was identified as Streptomyces by its morphology (having spiral chain spore on the aerial mycelium), chemotaxonomy (containing LL-diaminopimelic acid in the cell wall), and 16S rRNA gene sequence analysis [showing high similarity values compared with Streptomyces samsunensis M1463(T) (99.85 %) and Streptomyces malaysiensis NBRC 16446(T) (99.40 %)]. The crude extract exhibited antimalarial against Plasmodium falciparum (IC50 0.19 μg/ml), anti-TB against Mycobacterial tuberculosis (MIC 6.25 μg/ml), and antibacterial against Bacillus cereus (MIC 1.56 μg/ml) activities. Therefore, chemical investigation was conducted by employing bioassay-guided method and led to the isolation of 19 compounds including two cyclic peptides (1-2), five macrolides (3-7), new naphthoquinone (8), nahuoic acid C (9), geldanamycin derivatives (10-13), cyclooctatin (14), germicidins A (15) and C (16), actinoramide A (17), abierixin, and 29-O-methylabierixin. These isolated compounds were evaluated for antimicrobial activity, such as antimalarial, anti-TB, and antibacterial activities, and for cytotoxicity against both cancerous (MCF-7, KB, NCI-H187) and non-cancerous (Vero) cells. Compounds 1-7, 10-14 exhibited antimalarial (IC50 0.22-7.14 μg/ml), and elaiophylin analogs (4-6) displayed anti-TB (MIC 0.78-12.00 μg/ml) and B. cereus (MIC 0.78-3.13 μg/ml) activities. Compounds 1, 2, 14, and abierixin displayed weak cytotoxicity, indicating a potential for antimicrobial agents.
NASA Astrophysics Data System (ADS)
Şarlı, Numan
2015-01-01
The effects of the magnetic atom number in the unit volume on the magnetic properties are investigated by using sc (n=8), bcc (n=9) and fcc (n=14) Ising NLs within the effective field theory with correlations. We find that the magnetic properties expand as the magnetic atom number increases in the unit volume and this expanding constitutes an elliptical path at TC. The effect of the magnetic atom number (n) in the unit volume on the magnetic properties (mp) appear as nsc
Anisotropy and roughness of the solid-liquid interface of BCC Fe.
Sun, Yongli; Wu, Yongquan; Lu, Xiuming; Li, Rong; Xiao, Junjiang
2015-02-01
Melting point T m and kinetic coefficient μ (a proportional constant between the interfacial velocity ν and undercooling ΔT), along with the structural roughness of the solid-liquid interface for body centered cubic (BCC) Fe were calculated by molecular dynamics (MD) simulation. All simulations applied the Sutton-Chen potential, and adopted average bond orientational order (ABOO) parameters together with Voronoi polyhedron method to characterize atomic structure and calculate atomic volume. Anisotropy of T m was found through about 20~40 K decreasing from [100] to [110] and continuously to [111]. Anisotropy of μ with three low index orientations was found as: μ s,[100] > > μ s,[110] > μ s,[111] for solidifying process and μ m,[100] > > μ m,[111] > μ m,[110] for melting process. Slight asymmetry between melting and solidifying was discovered from that the ratios of μ m/μ s are all slightly larger than 1. To explain these, interfacial roughness R int and area ratio S/S 0 (ratio of realistic interfacial area S and the ideal flat cross-sectional area S 0) were defined to verify the anisotropy of interfacial roughness under different supercoolings/superheatings. The results indicated interfacial roughness anisotropies were approximately [100] > [111] > [110]; the interface in melting process is rougher than that in solidifying process; asymmetry of interfacial roughness was larger when temperature deviation ΔT was larger. Anisotropy and asymmetry of interfacial roughness fitted the case of kinetic coefficient μ very well, which could give some explanations to the anisotropies of T m and μ.
Dissolving, trapping and detrapping mechanisms of hydrogen in bcc and fcc transition metals
NASA Astrophysics Data System (ADS)
You, Yu-Wei; Kong, Xiang-Shan; Wu, Xue-Bang; Xu, Yi-Chun; Fang, Q. F.; Chen, J. L.; Luo, G.-N.; Liu, C. S.; Pan, B. C.; Wang, Zhiguang
2013-01-01
First-principles calculations are performed to investigate the dissolving, trapping and detrapping of H in six bcc (V, Nb, Ta, Cr, Mo, W) and six fcc (Ni, Pd, Pt, Cu, Ag, Au) metals. We find that the zero-point vibrations do not change the site-preference order of H at interstitial sites in these metals except Pt. One vacancy could trap a maximum of 4 H atoms in Au and Pt, 6 H atoms in V, Nb, Ta, Cr, Ni, Pd, Cu and Ag, and 12 H atoms in Mo and W. The zero-point vibrations never change the maximum number of H atoms trapped in a single vacancy in these metals. By calculating the formation energy of vacancy-H (Vac-Hn) complex, the superabundant vacancy in V, Nb, Ta, Pd and Ni is demonstrated to be much more easily formed than in the other metals, which has been found in many metals including Pd, Ni and Nb experimentally. Besides, we find that it is most energetically favorable to form Vac-H1 complex in Pt, Cu, Ag and Au, Vac-H4 in Cr, Mo and W, and Vac-H6 in V, Nb, Ta, Pd and Ni. At last, we examine the detrapping behaviors of H atoms in a single vacancy and find that with the heating rate of 10 K/min a vacancy could accommodate 4, 5 and 6 H atoms in Cr, Mo and W at room temperature, respectively. The detrapping temperatures of all H atoms in a single vacancy in V, Nb, Ta, Ni, Pd, Cu and Ag are below room temperature.
Discrete vortices on anisotropic lattices
NASA Astrophysics Data System (ADS)
Chen, Gui-Hua; Wang, Hong-Cheng; Chen, Zi-Fa
2015-08-01
We consider the effects of anisotropy on two types of localized states with topological charges equal to 1 in two-dimensional nonlinear lattices, using the discrete nonlinear Schrödinger equation as a paradigm model. We find that on-site-centered vortices with different propagation constants are not globally stable, and that upper and lower boundaries of the propagation constant exist. The region between these two boundaries is the domain outside of which the on-site-centered vortices are unstable. This region decreases in size as the anisotropy parameter is gradually increased. We also consider off-site-centered vortices on anisotropic lattices, which are unstable on this lattice type and either transform into stable quadrupoles or collapse. We find that the transformation of off-sitecentered vortices into quadrupoles, which occurs on anisotropic lattices, cannot occur on isotropic lattices. In the quadrupole case, a propagation-constant region also exists, outside of which the localized states cannot stably exist. The influence of anisotropy on this region is almost identical to its effects on the on-site-centered vortex case.
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.
Lee, Stephen; Hoffmann, Roald
2002-05-01
Transition metal elements, alloys, and intermetallic compounds often adopt the body centered cubic (bcc) and face centered cubic (fcc) structures. By comparing quantitative density functional with qualitative tight-binding calculations, we analyze the electronic factors which make the bcc and fcc structures energetically favorable. To do so, we develop a tight-binding function, DeltaE(star), a function that measures the energetic effects of transferring electrons within wave vector stars. This function allows one to connect distortions in solids to the Jahn-Teller effect in molecules and to provide an orbital perspective on structure determining deformations in alloys. We illustrate its use by considering first a two-dimensional square net. We then turn to three-dimensional fcc and bcc structures, and distortions of these. Using DeltaE(star), we rationalize the differences in energy of these structures. We are able to deduce which orbitals are responsible for instabilities in seven to nine valence electron per atom (e(-)/a) bcc systems and five and six e(-)/a fcc structures. Finally we demonstrate that these results account for the bcc and fcc type structures found in both the elements and binary intermetallic compounds of group 4 through 9 transition metal atoms. The outline of a theory of metal structure deformations based on loss of point group operation rather than translational symmetry is presented.
Murphy, Mark P.; Caraher, Emma
2015-01-01
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
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.
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.
Tetraquark states from lattice QCD
Mathur, Nilmani
2011-10-24
Recently there have been considerable interests in studying hadronic states beyond the usual two and three quark configurations. With the renewed experimental interests in {sigma}(600) and the inability of quark model to incorporate too many light scalar mesons, it is quite appropriate to study hadronic states with four quark configurations. Moreover, some of the newly observed charmed hadrons may well be described by four quark configurations. Lattice QCD is perhaps the most desirable tool to adjudicate the theoretical controversy of the scalar mesons and to interpret the structures of the newly observed charmed states. Here we briefly reviewed the lattice studies of four-quark hadrons.
Negative-viscosity lattice gases
Rothman, D.H. )
1989-08-01
A new irreversible collision rule is introduced for lattice-gas automata. The rule maximizes the flux of momentum in the direction of the local momentum gradient, yielding a negative shear viscosity. Numerically results in 2D show that the negative viscosity leads to the spontaneous ordering of the velocity field, with vorticity resolvable down to one lattice-link length. The new rule may be used in conjunction with previously proposed collision rules to yield a positive shear viscosity lower than the previous rules provide. In particular, Poiseuille flow tests demonstrate a decrease in viscosity by more than a factor of 2.
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.
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.
Chiral symmetry on the lattice
Creutz, M.
1994-11-01
The author reviews some of the difficulties associated with chiral symmetry in the context of a lattice regulator. The author discusses the structure of Wilson Fermions when the hopping parameter is in the vicinity of its critical value. Here one flavor contrasts sharply with the case of more, where a residual chiral symmetry survives anomalies. The author briefly discusses the surface mode approach, the use of mirror Fermions to cancel anomalies, and finally speculates on the problems with lattice versions of the standard model.
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.
A Study of Diffusivity in the BCC Solid Solution of Nb-Al and Nb-Ti-Al System
1990-01-01
A STUDY OF DIFFUSIVITY IN THE BCC SOLID SOLUTION OF Nb-Al AND Nb-Ti-Al SYSTEM P DTIC ELECTE NOV 3o01993 A- J.BY JOSE GUADALUPE LUIS RUIZ APARICIO A...analysis was employed for the evaluation of composition profiles in all the diffusion couples. Tne interdiffusion coefficient for the 0 solid solution of Nb...system suggest that Ti is the fastest element in the J0 solid solution . Qualitatively the penetration tendencies correlate with the melting point of
Thermodynamic properties of carbon in b.c.c. and f.c.c. iron-silicon-carbon solid solutions.
NASA Technical Reports Server (NTRS)
Chraska, P.; Mclellan, R. B.
1971-01-01
The equilibrium between hydrogen-methane gas mixtures and Fe-Si-C solid solutions has been investigated both as a function of temperature and carburizing gas composition. The thermodynamic properties of the carbon atoms in both b.c.c. and f.c.c. solid solution have been derived from the equilibrium measurements. The results found have been compared with those of earlier investigations and with the predictions of recent theoretical models on ternary solid solutions containing both substitutional and interstitial solute atoms.
Wang, Zhongwu; Schliehe, Constanze; Bian, Kaifu; Dale, Darren; Bassett, William A; Hanrath, Tobias; Klinke, Christian; Weller, Horst
2013-03-13
Assemblies of 3.5 nm PbS nanoparticles (NPs) nucleate in three dominant superlattice polymorphs: amorphous, body-centered-cubic (bcc) and face-centered-cubic (fcc) phase. This superlattice relationship can be controlled by the inter-NP distance without changing the NP size. Upon increase of inter-NP distance, the packing density decreases, and the capping molecules at NP surfaces change in structure and accordingly modify the surface energy. The driving force for NP assembly develops from an entropic maximization to a reduction of total free energy through multiple interactions between surface molecules and NPs and resulting variation of surface molecules. Upon long-term aging and additional thermal treatment, fcc undergoes a tetragonal distortion and subsequently transforms to bcc phase, and simultaneously, the NPs embedded in supercrystals reduce surface energy primarily in {200} facets. Linking molecule-NP interactions with a series of changes of packing density and surface lattice spacings of NPs allows for an interpretation of principles governing the nucleation, structure stability, and transformation of PbS NP-assembled supercrystals.
Formation energy and lattice relaxation for point defects in Li and Al
NASA Astrophysics Data System (ADS)
Benedek, R.; Yang, L. H.; Woodward, C.; Min, B. I.
1992-02-01
Calculations were performed for both a vacancy and an Al solute atom in bcc Li and for a vacancy in fcc Al. The purpose of this work was (i) to test optimization algorithms that allow a unified determination of ground-state electronic structure and lattice relaxation, and (ii) to compare calculated properties with experiment and with previous pair-potential simulations. 16- and 54-site supercells were employed in the Li-host calculations and a 32-site supercell was employed for the Al vacancy. The self-consistent Kohn-Sham orbitals, expanded in a plane-wave basis, were obtained using the modified steepest-descents algorithm of Williams and Soler and the band-by-band iteration method of Teter, Payne, and Allan. Electron-ion interactions were represented by generalized norm-conserving psuedopotentials cast in separable form. The relative performance of the two optimization algorithms is discussed. The equilibrium lattice relaxation was calculated by the Newton-Raphson method, with the Hessian matrix determined from numerical derivatives of the Hellman-Feynman forces. Calculated vacancy-formation energies are in excellent agreement with experiment.
Moya, Xavier; Gonzalez-Alonso, David; Manosa, Lluis; Planes, A.; Lograsso, Tom; Schlagel, D. L.; Zarestky, Jerel L.; Acet, Mehmet; Garlea, Vasile O
2009-01-01
Neutron scattering and ultrasonic methods have been used to study the lattice dynamics of two single crystals of Ni-Mn-In Heusler alloys close to Ni50Mn34In16 magnetic superelastic composition. The paper reports the experimental determination of the low-lying phonon dispersion curves and the elastic constants for this alloy system. We found that the frequencies of the TA2 branch are relatively low and it exhibits a small dip anomaly at a wave number n= 1/3, which softens with decreasing temperature. Associated with the softening of this phonon, we also observed the softening of the shear elastic constant C0 = (C11 C12)=2. Both temperature softenings are typical for bcc based solids which undergo martensitic transformations and re ect the dynamical instability of the cubic lattice against shearing of f110g planes along h1 10i directions. Additionally, we measured low-lying phonon dispersion branches and elastic constants in applied magnetic fields aimed to characterize the magnetoelastic coupling.
Lattice continuum and diffusional creep
NASA Astrophysics Data System (ADS)
Mesarovic, Sinisa Dj.
2016-04-01
Diffusional creep is characterized by growth/disappearance of lattice planes at the crystal boundaries that serve as sources/sinks of vacancies, and by diffusion of vacancies. The lattice continuum theory developed here represents a natural and intuitive framework for the analysis of diffusion in crystals and lattice growth/loss at the boundaries. The formulation includes the definition of the Lagrangian reference configuration for the newly created lattice, the transport theorem and the definition of the creep rate tensor for a polycrystal as a piecewise uniform, discontinuous field. The values associated with each crystalline grain are related to the normal diffusional flux at grain boundaries. The governing equations for Nabarro-Herring creep are derived with coupled diffusion and elasticity with compositional eigenstrain. Both, bulk diffusional dissipation and boundary dissipation accompanying vacancy nucleation and absorption, are considered, but the latter is found to be negligible. For periodic arrangements of grains, diffusion formally decouples from elasticity but at the cost of a complicated boundary condition. The equilibrium of deviatorically stressed polycrystals is impossible without inclusion of interface energies. The secondary creep rate estimates correspond to the standard Nabarro-Herring model, and the volumetric creep is small. The initial (primary) creep rate is estimated to be much larger than the secondary creep rate.
Lattice continuum and diffusional creep
2016-01-01
Diffusional creep is characterized by growth/disappearance of lattice planes at the crystal boundaries that serve as sources/sinks of vacancies, and by diffusion of vacancies. The lattice continuum theory developed here represents a natural and intuitive framework for the analysis of diffusion in crystals and lattice growth/loss at the boundaries. The formulation includes the definition of the Lagrangian reference configuration for the newly created lattice, the transport theorem and the definition of the creep rate tensor for a polycrystal as a piecewise uniform, discontinuous field. The values associated with each crystalline grain are related to the normal diffusional flux at grain boundaries. The governing equations for Nabarro–Herring creep are derived with coupled diffusion and elasticity with compositional eigenstrain. Both, bulk diffusional dissipation and boundary dissipation accompanying vacancy nucleation and absorption, are considered, but the latter is found to be negligible. For periodic arrangements of grains, diffusion formally decouples from elasticity but at the cost of a complicated boundary condition. The equilibrium of deviatorically stressed polycrystals is impossible without inclusion of interface energies. The secondary creep rate estimates correspond to the standard Nabarro–Herring model, and the volumetric creep is small. The initial (primary) creep rate is estimated to be much larger than the secondary creep rate. PMID:27274696
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.
Confinement and lattice gauge theory
Creutz, M
1980-06-01
The motivation for formulating gauge theories on a lattice to study non-perturbative phenomena is reviewed, and recent progress supporting the compatibility of asymptotic freedom and quark confinement in the standard SU(3) Yang-Mills theory of the strong interaction is discussed.
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.
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.
THERMAL STABILITY AND MECHANICAL BEHAVIOR OF ULTRA-FINE BCC TA AND V COATINGS
Jankowski, A F; Go, J; Hayes, J P
2006-11-03
Ultra-refined microstructures of both tantalum (Ta) and vanadium (V) are produced using electron-beam evaporation and magnetron sputtering deposition. The thermal stability of the micron-to-submicron grain size foils is examined to quantify the kinetics and activation energy of diffusion, as well as identify the temperature transition in dominant mechanism from grain boundary to lattice diffusion. The activation energies for boundary diffusion in Ta and V determined from grain growth are 0.3 and 0.2 eV{center_dot}atom{sup -1}, respectively, versus lattice diffusion values of 4.3 and 3.2 eV{center_dot}atom{sup -1}, respectively. The mechanical behavior, as characterized by strength and hardness, is found to inversely scale with square-root grain size according to the Hall-Petch relationship. The strength of Ta and V increases two-fold from 400 MPa, as the grain size decreases from 2 to 0.75 {micro}m.
Constitutive activation of the shh-ptc1 pathway by a patched1 mutation identified in BCC.
Barnes, Elizabeth A; Heidtman, Keely J; Donoghue, Daniel J
2005-01-27
Mutations in the transmembrane receptor patched1 (ptc1) are responsible for the majority of basal cell carcinoma (BCC) cases. Many of these mutations, including ptc1-Q688X, result in premature truncation of the ptc1 protein. ptc1-Q688X has been identified in patients with both BCC and nevoid basal cell carcinoma syndrome, an inheritable disorder causing a predisposition to cancer susceptibility. Here we describe a mechanism by which ptc1-Q688X causes constitutive cellular signaling. Cells expressing ptc1-Q688X demonstrate an increase in cell cycle progression and induce cell transformation. The ptc1-Q688X mutant enhances Gli1 activity, a downstream reporter of sonic hedgehog (shh)-ptc1 signaling, independent of shh stimulation. In contrast to wild-type ptc1, ptc1-Q688X fails to associate with endogenous cyclin B1. Expression of nuclear-targeted cyclin B1 derivatives promotes Gli1-dependent transcription, which correlates temporally with cyclin B1-cdk1 kinase activity. Coexpression of wild-type ptc1 with a nuclear-targeted cyclin B1 derivative, mutated to mimic constitutive phosphorylation, dramatically decreases Gli1 activity. In addition, the coexpression of this constitutively nuclear cyclin B1 derivative with ptc1-Q688X substantially enhances foci formation. These studies therefore describe a molecular mechanism for the aberrant activity of ptc1-Q688X that includes the premature activation of the transcription factor Gli1.
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.
Pelleg, Joshua; Segel, V
2009-04-08
In this paper the solute and solvent enhancement factors in a hypothetical body centered cubic (b.c.c) structure having fourteen first nearest neighbors are calculated by using a statistical model for diffusion in dilute alloys. Inherent to the model is the assumption of the equality of the first and second nearest neighbor jump distances, since in the b.c.c structure the difference between these distances, respectively, is only ∼13.5%. The number of parameters required for fitting to evaluate the enhancement factors (b and B) is substantially reduced in comparison to existing models and therefore fewer experiments are necessary. Correlation effects are implicit in the calculated values of b and B. The results of the fitting provide values for the frequency ratios, the additional energies required to form a vacancy in the vicinity of a solute and for the binding energies between solute pairs, i.e., between the reference and tracer solute. Values of b and B in several dilute alloys were calculated at different temperatures. In general there is a good agreement between experimental and calculated values of b and B in the alloys tested. The equations for b and B can be used for temperatures where no experimental data exist.
NASA Astrophysics Data System (ADS)
Van Hung, Nguyen; Hue, Trinh Thi; Khoa, Ha Dang; Vuong, Dinh Quoc
2016-12-01
High-order expanded interatomic effective potential and Debye-Waller factors (DWFs) for local vibrational amplitudes in X-ray absorption fine structure (XAFS) of bcc crystals have been studied based on the anharmonic correlated Debye model. DWFs are presented in terms of cumulant expansion up to the fourth order and the many-body effects are taken into account in the present one-dimensional model based on the first shell near neighbor contribution approach used in the derivations of the anharmonic effective potential and XAFS cumulants where Morse potential is assumed to describe the single-pair atomic interaction. Analytical expressions for the dispersion relation, correlated Debye frequency and temperature and four first temperature-dependent XAFS cumulants have been derived based on the many-body perturbation approach. Thermodynamic properties and anharmonic effects in XAFS of bcc crystals described by the obtained cumulants have been in detail discussed. The advantage and efficiency of the present theory are illustrated by good agreement of the numerical results for Mo, Fe and W with experiment.
Chiral four-dimensional heterotic covariant lattices
NASA Astrophysics Data System (ADS)
Beye, Florian
2014-11-01
In the covariant lattice formalism, chiral four-dimensional heterotic string vacua are obtained from certain even self-dual lattices which completely decompose into a left-mover and a right-mover lattice. The main purpose of this work is to classify all right-mover lattices that can appear in such a chiral model, and to study the corresponding left-mover lattices using the theory of lattice genera. In particular, the Smith-Minkowski-Siegel mass formula is employed to calculate a lower bound on the number of left-mover lattices. Also, the known relationship between asymmetric orbifolds and covariant lattices is considered in the context of our classification.
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.
NASA Astrophysics Data System (ADS)
Cecile, D. J.
In Quantum Chromodynamics (QCD), the pions are the lightest bound states. Current lattice QCD calculations are not able to study pions at realistic masses due to algorithmic difficulties. Instead, lattice studies are limited to unphysically large pion masses, and Chiral Perturbation Theory (ChPT) is often relied upon to extrapolate lattice results to the phenomenological regime and to the chiral limit, where quarks are massless. One of the outstanding problems in the field is to determine the range of quark masses where ChPT is valid and to understand the nonperturbative physics that may cause ChPT to break down. Given the difficulty of studying QCD, it is interesting and useful to construct a lattice field theory model of pions, which would allow a direct lattice calculation without the need for chiral extrapolations. This model can be used to evaluate the reliability of chiral extrapolations as applied to lattice data in the context of a lattice field theory that is exactly solvable numerically even at small quark masses and in the chiral limit. In this light, to create a model of pions of two-flavor Quantum Chromodynamics (QCD), a lattice field theory involving two flavors of staggered quarks interacting strongly with Abelian gauge fields is constructed. In the chiral limit, this theory exhibits a SUL(2) x SU R(2) x UA(1) symmetry. The UA(1) symmetry can be broken by introducing a four-fermion term into the action, thereby incorporating the physics of the QCD anomaly. To qualify as a meaningful model of QCD, this lattice model must exhibit spontaneous chiral symmetry breaking and confinement and must have a continuum limit. An interesting mechanism is introduced to address the continuum limit. In particular, an extra dimension allows one to tune a fictitious temperature in order to access a phase of broken symmetry and to find a range where the pion decay constant is much smaller than the lattice cutoff, i.e. Fpi ≪1a . Unlike lattice QCD, a major advantage of
NASA Astrophysics Data System (ADS)
Filippov, A. V.
2016-10-01
The interaction of two charged point macroparticles located in Wigner-Seitz cells of simple cubic (SC), body-centered cubic (BCC), or face-centered cubic (FCC) lattices in an equilibrium plasma has been studied within the Debye approximation or, more specifically, based on the linearized Poisson-Boltzmann model. The shape of the outer boundary is shown to exert a strong influence on the pattern of electrostatic interaction between the two macroparticles, which transforms from repulsion at small interparticle distances to attraction as the interparticle distance approaches half the length of the computational cell. The macroparticle pair interaction potential in an equilibrium plasma is shown to be nevertheless the Debye one and purely repulsive for likely charged macroparticles.
Baker, H E; Berry-Brincat, A; Zaki, I; Cheung, D
2008-01-01
Morpheaform basal cell carcinoma (BCC) can cause diagnostic difficulty due to an atypical clinical presentation. Successful treatment requires a high index of clinical suspicion together with an early confirmatory biopsy. We present the case of an 81-year-old lady with a delayed diagnosis of morphoeic BCC due to an unusual presentation of evolving lid malposition, and we highlight the limitations of a punch biopsy in diagnosing atypical lesions. An appropriate biopsy technique is vital, with consideration for repeat biopsies when necessary, especially if the clinical picture is changing over time.
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.
Long-Range Lattice-Gas Algorithm
2007-11-02
lattice-gases, and therefore inherits exact computabil- ity on a discrete spacetime lattice. Our contribution is the use of nonlocal interactions that...gases, and therefore inherits exact computability on a discrete spacetime lattice. Our contribution is the use of nonlocal interactions that allow us to
Lattice Boltzmann solver of Rossler equation
NASA Astrophysics Data System (ADS)
Yan, Guangwu; Ruan, Li
2000-06-01
We proposed a lattice Boltzmann model for the Rossler equation. Using a method of multiscales in the lattice Boltzmann model, we get the diffusion reaction as a special case. If the diffusion effect disappeared, we can obtain the lattice Boltzmann solution of the Rossler equation on the mesescopic scale. The numerical results show the method can be used to simulate Rossler equation.
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.
Li, Youyong; Lin, Shiang-Tai; Goddard, William A
2004-02-18
Self-assembled supramolecular organic liquid crystal structures at nanoscale have potential applications in molecular electronics, photonics, and porous nanomaterials. Most of these structures are formed by aggregation of soft spherical supramolecules, which have soft coronas and overlap each other in the packing process. Our main focus here is to study the possible packing mechanisms via molecular dynamics simulations at the atomistic level. We consider the relative stability of various lattices packed by the soft dendrimer balls, first synthesized and characterized by Percec et al. (J. Am. Chem. Soc. 1997, 119, 1539) with different packing methods. The dendrons, which form the soft dendrimer balls, have the character of a hard aromatic region from the point of the cone to the edge with C(12) alkane "hair". After the dendrons pack into a sphere, the core of the sphere has the hard aromatic groups, while the surface is covered with the C(12) alkane "hair". In our studies, we propose three ways to organize the hair on the balls, Smooth/Valentino balls, Sticky/Einstein balls, and Asymmetric/Punk balls, which lead to three different packing mechanisms, Slippery, Sticky, and Anisotropic, respectively. We carry out a series of molecular dynamics (MD) studies on three plausible crystal structures (A15, FCC, and BCC) as a function of density and analyze the MD based on the vibrational density of state (DoS) method to extract the enthalpy, entropy, and free energies of these systems. We find that anisotropic packed A15 is favored over FCC, BCC lattices. Our predicted X-ray intensities of the best structures are in excellent agreement with experiment. "Anisotropic ball packing" proposed here plays an intermediate role between the enthalpy-favored "disk packing" and entropy-favored "isotropic ball packing", which explains the phase transitions at different temperatures. Free energies of various lattices at different densities are essentially the same, indicating that the
NASA Astrophysics Data System (ADS)
Castin, N.; Fernandez, J. R.; Terentyev, D.; Malerba, L.; Pasianot, R. C.
2014-06-01
We propose a novel approach for simulating, with atomistic kinetic Monte Carlo, the segregation or depletion of solute atoms at interfaces, via transport by vacancies. Differently from classical lattice KMC, no assumption is made regarding the crystallographic structure. The model can thus potentially be applied to any type of interfaces, e.g. grain boundaries. Fully off-lattice KMC models were already proposed in the literature, but are rather demanding in CPU time, mainly because of the necessity to perform static relaxation several times at every step of the simulation, and to calculate migration energies between different metastable states. In our LA-KMC model, we aim at performing static relaxation only once per step at the most, and define possible transitions to other metastable states following a generic predefined procedure. The corresponding migration energies can then be calculated using artificial neural networks, trained to predict them as a function of a full description of the local atomic environment, in term of both the exact location in space of atoms and in term of their chemical nature. Our model is thus a compromise between fully off-lattice and fully on-lattice models: (a) The description of the system is not bound to strict assumptions, but is readapted automatically performing the minimum required amount of static relaxation; (b) The procedure to define transition events is not guaranteed to find all important transitions, and is thereby potentially disregarding some mechanisms of system evolution. This shortcoming is in fact classical to non-fully off-lattice models, but is in our case limited thanks to the application of relaxation at every step; (c) Computing time is largely reduced thanks to the use of neural network to calculate the migration energies. In this presentation, we show the premises of this novel approach, in the case of grain-boundaries for bcc Fe-Cr alloys.
Quantum statistical vibrational entropy and enthalpy of formation of helium-vacancy complex in BCC W
NASA Astrophysics Data System (ADS)
Wen, Haohua; Woo, C. H.
2016-12-01
High-temperature advance-reactor design and operation require knowledge of in-reactor materials properties far from the thermal ground state. Temperature-dependence due to the effects of lattice vibrations is important to the understanding and formulation of atomic processes involved in irradiation-damage accumulation. In this paper, we concentrate on the formation of He-V complex. The free-energy change in this regard is derived via thermodynamic integration from the phase-space trajectories generated from MD simulations based on the quantum fluctuation-dissipation relation. The change of frequency distribution of vibration modes during the complex formation is properly accounted for, and the corresponding entropy change avoids the classical ln(T) divergence that violates the third law. The vibrational enthalpy and entropy of formation calculated this way have significant effects on the He kinetics during irradiation.
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 Simulations and Infrared Conformality
Appelquist, Thomas; Fleming, George T.; Lin, Meifeng; ...
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
The Fermilab lattice supercomputer project
NASA Astrophysics Data System (ADS)
Fischler, Mark; Atac, R.; Cook, A.; Deppe, J.; Gaines, I.; Husby, D.; Nash, T.; Pham, T.; Zmuda, T.; Hockney, George; Eichten, E.; Mackenzie, P.; Thacker, H. B.; Toussaint, D.
1989-06-01
The ACPMAPS system is a highly cost effective, local memory MIMD computer targeted at algorithm development and production running for gauge theory on the lattice. The machine consists of a compound hypercube of crates, each of which is a full crossbar switch containing several processors. The processing nodes are single board array processors based on the Weitek XL chip set, each with a peak power of 20 MFLOPS and supported by 8MBytes of data memory. The system currently being assembled has a peak power of 5 GFLOPS, delivering performance at approximately $250/MFLOP. The system is programmable in C and Fortran. An underpinning of software routines (CANOPY) provides an easy and natural way of coding lattice problems, such that the details of parallelism, and communication and system architecture are transparent to the user. CANOPY can easily be ported to any single CPU or MIMD system which supports C, and allows the coding of typical applications with very little effort.
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.
Tracking the SSC test lattices
Leemann, B.T.; Douglas, D.R.; Forest, E.
1990-01-01
The dynamic aperture and its determination emerged from the SSC reference design study as the single most important accelerator physics issue pertinent to the SSC. Beside the fundamental need of a finite dynamic aperture for any accelerator, it was considered to be a useful criterion for the magnet selection. An aperture workshop organized in November 1984 at LBL served the purpose to identify the various aspects of the aperture question and to organize the aperture task force accordingly. It was recognized that numerical models had to play an important role and the qualifications of several tracking codes were investigated. None of the existing codes could meet all of the criteria for an ideal tracking code and substantial program development became unavoidable. It was therefore decided to begin tracking SSC test lattices, which were provided by the aperture task force's lattice group and are described in an other paper to this conference, with existing tracking programs. 6 refs., 5 figs., 2 tabs.
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.
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}
Hadron physics from lattice QCD
NASA Astrophysics Data System (ADS)
Bietenholz, Wolfgang
2016-07-01
We sketch the basic ideas of the lattice regularization in Quantum Field Theory, the corresponding Monte Carlo simulations, and applications to Quantum Chromodynamics (QCD). This approach enables the numerical measurement of observables at the non-perturbative level. We comment on selected results, with a focus on hadron masses and the link to Chiral Perturbation Theory. At last, we address two outstanding issues: topological freezing and the sign problem.
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.
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.
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
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.
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.
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.
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.
Kim, Arianna L; Back, Jung Ho; Zhu, Yucui; Tang, Xiuwei; Yardley, Nathan P; Kim, Katherine J; Athar, Mohammad; Bickers, David R
2016-10-01
Patients with basal cell nevus syndrome (BCNS), also known as Gorlin syndrome, develop numerous basal cell carcinomas (BCC) due to germline mutations in the tumor suppressor PTCH1 and aberrant activation of Hedgehog (Hh) signaling. Therapies targeted at components of the Hh pathway, including the smoothened (SMO) inhibitor vismodegib, can ablate these tumors clinically, but tumors recur upon drug discontinuation. Using SKH1-Ptch1(+/-) as a model that closely mimics the spontaneous and accelerated growth pattern of BCCs in patients with BCNS, we show that AKT1, a serine/threonine protein kinase, is intrinsically activated in keratinocytes derived from the skin of newborn Ptch1(+/-) mice in the absence of carcinogenic stimuli. Introducing Akt1 haplodeficiency in Ptch1(+/-) mice (Akt1(+/-) Ptch1(+/-)) significantly abrogated BCC growth. Similarly, pharmacological inhibition of AKT with perifosine, an alkyl phospholipid AKT inhibitor, diminished the growth of spontaneous and UV-induced BCCs. Our data demonstrate an obligatory role for AKT1 in BCC growth, and targeting AKT may help reduce BCC tumor burden in BCNS patients. Cancer Prev Res; 9(10); 794-802. ©2016 AACR.
Anomalously high impact fracture toughness in B.C.C. Mg-Li between 4.2 K and 77 K
Russell, A.M.; Chumbley, L.S.; Xu, K.; Tian, Y.; Laabs, F.C.; Gantovnik, V.B.
1998-11-13
Mg-Li alloys` unique combination of low density and extraordinary ductility have interested engineers and scientists since the 1940`s. As a preliminary phase of a larger program to investigate the potential for strengthening Mg-Li with dispersed metallic reinforcing phases, this study was designed to measure the grain size dependence of the ductile-brittle transition temperature of a single-phase, body-centered cubic alloy of Mg-12 weight % Li. Most body-centered cubic (BCC) metals undergo a transition from ductile to brittle fracture as the temperature is lowered. These transition temperatures vary widely for different BCC metals; for example, plain carbon steel transition temperatures range from 200K for very low C content to 450K for high C content. Hexagonal close-packed metals often experience embrittlement at low temperatures, although the transition is usually not as abrupt. The ductile to brittle transition has been studied by tensile test in several HCP Mg alloys (8-9), but not in binary BCC Mg-Li. No impact test data for binary BCC Mg-Li alloys were found in the literature.
NASA Astrophysics Data System (ADS)
Gorbatov, O. I.; Okatov, S. V.; Gornostyrev, Yu. N.; Korzhavyi, P. A.; Ruban, A. V.
2013-08-01
The methods of quantum-mechanical simulation have been used to study alloys of bcc iron with 3 d transition metals in the ferromagnetic and paramagnetic states. It has been shown that the main factor that determines the solubility of the 3 d elements is their electronic structure. The energy of the solution, mixing, and effective interatomic interactions vary regularly depending on the position of the element in the Periodic Table and on the magnetic state of the matrix. In some cases, depending on the magnetic state, changes in these quantities lead to the violation of the Hume-Rothery rules that determine the solubility of substitutional elements in alloys. The results obtained help us to understand the microscopic mechanisms that determine the solubility of alloying elements and their effect on the phase stability and structural state of steels.
Niu, Liang-Liang; Zhang, Ying; Shu, Xiaolin; Jin, Shuo; Zhou, Hong-Bo; Gao, Fei; Lu, Guang-Hong
2015-07-01
We have used molecular statics in conjunction with an embedded atom method to explore the interplay between native point defects (vacancies and self-interstitials (SIAs)) and a low-angle grain boundary (GB) in bcc tungsten. The low-angle GB has biased absorption of SIAs over vacancies. We emphasize the significance of phenomena such as vacancy delocalization and SIA instant absorption around the GB dislocation cores in stabilizing the defect structures. Interstitial loading into the GB can dramatically enhance the interaction strength between the point defects and the GB due to SIA clustering (SIA cloud formation) or SIA vacancy recombination. We propose that the 'maximum atom displacement' can complement the 'vacancy formation energy' in evaluating unstable vacancy sites. Calculations of point defect migration barriers in the vicinity of GB dislocation cores show that vacancies and SIAs preferentially migrate along the pathways in the planes immediately above and below the core, respectively.
Buschbeck, J; Opahle, I; Richter, M; Rössler, U K; Klaer, P; Kallmayer, M; Elmers, H J; Jakob, G; Schultz, L; Fähler, S
2009-11-20
Strained coherent film growth is commonly either limited to ultrathin films or low strains. Here, we present an approach to achieve high strains in thicker films, by using materials with inherent structural instabilities. As an example, 50 nm thick epitaxial films of the Fe70Pd30 magnetic shape memory alloy are examined. Strained coherent growth on various substrates allows us to adjust the tetragonal distortion from c/a{bct}=1.09 to 1.39, covering most of the Bain transformation path from fcc to bcc crystal structure. Magnetometry and x-ray circular dichroism measurements show that the Curie temperature, orbital magnetic moment, and magnetocrystalline anisotropy change over broad ranges.
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.
Purwani, Endang Yuli; Purwadaria, Tresnawati; Suhartono, Maggy Thenawidjaja
2012-02-01
Resistant starch type 3 (RS3) is retrograded starch which is not digested by human starch degrading enzyme, and will thus undergo bacterial degradation in the colon. The main fermentation products are the Short Chain Fatty Acid (SCFA): acetate, propionate and butyrate. SCFA has significant benefit impact on the metabolism of the host. The objectives of this research were to study the SCFA profile produced by colonic butyrate producing bacteria grown in medium containing RS3. RS3 was made from sago or rice starch treated with amylase, pullulanase and the combination of amylase and pullulanase. Fermentation study was performed by using Clostridium butyricum BCC B2571 or Eubacterium rectale DSM 17629, which has been identified as capable of degradation of starch residue and also regarded as beneficial bacteria. Experimental result revealed that enzyme hydrolysis of retrograded sago or rice starch was beneficial to RS formation. RS3 derived from sago contained higher RS (31-38%) than those derived from rice starch (21-26%). This study indicated that C. butyricum BCC B2571 produced acetate, propionate and butyrate at molar ratio of 1.8 : 1 : 1, when the medium was supplemented with RSSA at concentration 1%. In the medium containing similar substrate, E. rectale DSM 17629 produced acetate, propionate and butyrate at molar ratio of 1.7 : 1 : 1.2. High levels of acetate, propionate and butyrate at molar ratio of 1.8 : 1 : 1.1 was also produced by E. rectale DSM 17629 in medium supplemented with RSSP at concentration 1%. The results showed that both bacteria responded differently to the RS3 supplementation. Such result provided insight into the possibility of designing RS3 as prebiotic with featured regarding SCFA released in the human colon with potential health implication.
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.
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.
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.
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.
Topological magnon bands in ferromagnetic star lattice.
Owerre, S A
2017-05-10
The experimental observation of topological magnon bands and thermal Hall effect in a kagomé lattice ferromagnet Cu(1-3, bdc) has inspired the search for topological magnon effects in various insulating ferromagnets that lack an inversion center allowing a Dzyaloshinskii-Moriya (DM) spin-orbit interaction. The star lattice (also known as the decorated honeycomb lattice) ferromagnet is an ideal candidate for this purpose because it is a variant of the kagomé lattice with additional links that connect the up-pointing and down-pointing triangles. This gives rise to twice the unit cell of the kagomé lattice, and hence more interesting topological magnon effects. In particular, the triangular bridges on the star lattice can be coupled either ferromagnetically or antiferromagnetically which is not possible on the kagomé lattice ferromagnets. Here, we study DM-induced topological magnon bands, chiral edge modes, and thermal magnon Hall effect on the star lattice ferromagnet in different parameter regimes. The star lattice can also be visualized as the parent material from which topological magnon bands can be realized for the kagomé and honeycomb lattices in some limiting cases.
NASA Astrophysics Data System (ADS)
Osman, Marisol; Alvarez, Mariano S.
2017-03-01
The prediction skill of subseasonal forecast models is evaluated for a strong and long-lasting heat wave occurred in December 2013 over Southern South America. Reforecasts from two models participating in the WCRP/WWRP Subseasonal to Seasonal project, the Bureau of Meteorology POAMA and Beijing Climate Center model BCC-CPS were considered to evaluate their skill in forecasting temperature and circulation anomalies during that event. The POAMA reforecast of 32-member ensemble size, initialized every five days, and BCC-CPS reforecast of 4-member ensemble size for the same date of POAMA plus the previous 4 days were considered. Weekly ensemble-mean forecasts were computed with leadtimes from 2 days up to 24 days every 5 days. Weekly anomalies were calculated for observations from 13th of December to 31st of December 2013. Anomalies for both observations and reforecast were calculated with respect to their own climatology. Results show that the ensemble mean warm anomalies forecasted for week 1 and 2 of the heat wave resulted more similar to the observations for the POAMA model, especially for longer leads. The BCC-CPS performed better for leads shorter than 7 (14) for week 1 (2). For week 3 the BCC-CPS outperformed the POAMA model, particularly at shorter leads, locating more accurately the maxima of the anomalies. In a probabilistic approach, POAMA predicted with a higher chance than BCC-CPS the excess of the upper tercile of temperature anomalies for almost every week and lead time. The forecast of the circulation anomalies over South America could be used to explain the location of the highest temperature anomalies. In summary, for this case, models skill in forecasting surface temperature in a context of a heat wave resulted moderate at lead times longer than the fortnight. However, this study is limited to model-to-model analysis and a multi-model ensemble strategy might increase the skill.
Fractional random walk lattice dynamics
NASA Astrophysics Data System (ADS)
Michelitsch, T. M.; Collet, B. A.; Riascos, A. P.; Nowakowski, A. F.; Nicolleau, F. C. G. A.
2017-02-01
We analyze time-discrete and time-continuous ‘fractional’ random walks on undirected regular networks with special focus on cubic periodic lattices in n = 1, 2, 3,.. dimensions. The fractional random walk dynamics is governed by a master equation involving fractional powers of Laplacian matrices {{L}\\fracα{2}}} where α =2 recovers the normal walk. First we demonstrate that the interval 0<α ≤slant 2 is admissible for the fractional random walk. We derive analytical expressions for the transition matrix of the fractional random walk and closely related the average return probabilities. We further obtain the fundamental matrix {{Z}(α )} , and the mean relaxation time (Kemeny constant) for the fractional random walk. The representation for the fundamental matrix {{Z}(α )} relates fractional random walks with normal random walks. We show that the matrix elements of the transition matrix of the fractional random walk exihibit for large cubic n-dimensional lattices a power law decay of an n-dimensional infinite space Riesz fractional derivative type indicating emergence of Lévy flights. As a further footprint of Lévy flights in the n-dimensional space, the transition matrix and return probabilities of the fractional random walk are dominated for large times t by slowly relaxing long-wave modes leading to a characteristic {{t}-\\frac{n{α}} -decay. It can be concluded that, due to long range moves of fractional random walk, a small world property is emerging increasing the efficiency to explore the lattice when instead of a normal random walk a fractional random walk is chosen.
Casimir effect for Dirac lattices
NASA Astrophysics Data System (ADS)
Bordag, M.; Pirozhenko, I. G.
2017-03-01
We consider polarizable sheets, which recently received some attention, especially in the context of the dispersion interaction of thin sheets like graphene. These sheets are modeled by a collection of delta function potentials and resemble zero-range potentials, which are known in quantum mechanics. We develop a theoretical description and apply the so-called TGTG formula to calculate the interaction of two such lattices. Thereby, we make use of the formulation of the scattering of waves off such sheets provided earlier. We consider all limiting cases, providing a link to earlier results. Also, we discuss the relation to the pairwise summation method.
Percolation in finite matching lattices
NASA Astrophysics Data System (ADS)
Mertens, Stephan; Ziff, Robert M.
2016-12-01
We derive an exact, simple relation between the average number of clusters and the wrapping probabilities for two-dimensional percolation. The relation holds for periodic lattices of any size. It generalizes a classical result of Sykes and Essam, and it can be used to find exact or very accurate approximations of the critical density. The criterion that follows is related to the criterion used by Scullard and Jacobsen to find precise approximate thresholds, and our work provides a different perspective on their approach.
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.
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.
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
Localization of Waves in Merged Lattices
NASA Astrophysics Data System (ADS)
Alagappan, G.; Png, C. E.
2016-08-01
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.
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.
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.
Bose-Einstein condensates in rotating lattices.
Bhat, Rajiv; Holland, M J; Carr, L D
2006-02-17
Strongly interacting bosons in a two-dimensional rotating square lattice are investigated via a modified Bose-Hubbard Hamiltonian. Such a system corresponds to a rotating lattice potential imprinted on a trapped Bose-Einstein condensate. Second-order quantum phase transitions between states of different symmetries are observed at discrete rotation rates. For the square lattice we study, there are four possible ground-state symmetries.
The Fermilab lattice supercomputer project
Fischler, M.; Atac, R.; Cook, A.; Deppe, J.; Gaines, I.; Husby, D.; Nash, T.; Pham, T.; Zmuda, T.; Hockney, G.
1989-02-01
The ACPMAPS system is a highly cost effective, local memory MIMD computer targeted at algorithm development and production running for gauge theory on the lattice. The machine consists of a compound hypercube of crates, each of which is a full crossbar switch containing several processors. The processing nodes are single board array processors based on the Weitek XL chip set, each with a peak power of 20 MFLOPS and supported by 8 MBytes of data memory. The system currently being assembled has a peak power of 5 GFLOPS, delivering performance at approximately $250/MFLOP. The system is programmable in C and Fortran. An underpinning of software routines (CANOPY) provides an easy and natural way of coding lattice problems, such that the details of parallelism, and communication and system architecture are transparent to the user. CANOPY can easily be ported to any single CPU or MIMD system which supports C, and allows the coding of typical applications with very little effort. 3 refs., 1 fig.
QCD thermodynamics on a lattice
NASA Astrophysics Data System (ADS)
Levkova, Ludmila A.
Numerical simulations of full QCD on anisotropic lattices provide a convenient way to study QCD thermodynamics with fixed physics scales and reduced lattice spacing errors. We report results from calculations with two flavors of dynamical staggered fermions, where all bare parameters and the renormalized anisotropy are kept constant and the temperature is changed in small steps by varying only the number of time slices. Including results from zero-temperature scale setting simulations, which determine the Karsch coefficients, allows for the calculation of the Equation of State at finite temperatures. We also report on studies of the chiral properties of dynamical domain-wall fermions combined with the DBW2 gauge action for different gauge couplings and fermion masses. For quenched theories, the DBW2 action gives a residual chiral symmetry breaking much smaller than what was found with more traditional choices for the gauge action. Our goal is to investigate the possibilities which this and further improvements provide for the study of QCD thermodynamics and other simulations at stronger couplings.
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.
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
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.
Lattices of processes in graphs with inputs
Shakhbazyan, K.V.
1995-09-01
This article is a continuation of others work, presenting a detailed analysis of finite lattices of processes in graphs with input nodes. Lattices of processes in such graphs are studied by representing the lattices in the form of an algebra of pairs. We define the algebra of pairs somewhat generalizing the definition. Let K and D be bounded distributive lattices. A sublattice {delta} {contained_in} K x D is called an algebra of pairs if for all K {element_of} K we have (K, 1{sub D}) {element_of} {delta} and for all d {element_of} D we have (O{sub K}).
Commissioning Simulations for the APS Upgrade Lattice
Sajaev, V.; Borland, M.
2015-01-01
A hybrid seven-bend-achromat lattice that features very strong focusing elements and a relatively small vacuum chamber has been proposed for the APS upgrade. Achieving design lattice parameters during commissioning will need to be accomplished quickly in order to minimize dark time for APS users. The paper will describe start-to-end simulation of the machine commissioning beginning from first-turn trajectory correction, progressing to orbit and lattice correction, and culminating in evaluation of the nonlinear performance of the corrected lattice
NASA Astrophysics Data System (ADS)
Costanza, E. F.; Costanza, G.
2017-02-01
Continuum partial differential equations are obtained from a set of discrete stochastic evolution equations of both non-Markovian and Markovian processes and applied to the diffusion within the context of the lattice gas model. A procedure allowing to construct one-dimensional lattices that are topologically equivalent to two-dimensional lattices is described in detail in the case of a hexagonal lattice which has the particular feature that need four types of dynamical variables. This example shows additional features to the general procedure and some extensions are also suggested in order to provide a wider insight in the present approach.
NASA Astrophysics Data System (ADS)
Costanza, E. F.; Costanza, G.
2016-12-01
Continuum partial differential equations are obtained from a set of discrete stochastic evolution equations of both non-Markovian and Markovian processes and applied to the diffusion within the context of the lattice gas model. A procedure allowing to construct one-dimensional lattices that are topologically equivalent to two-dimensional lattices is described in detail in the case of a triangular lattice. This example shows the general features that possess the procedure and extensions are also suggested in order to provide a wider insight in the present approach.
Polarization response of RHIC electron lens lattices
NASA Astrophysics Data System (ADS)
Ranjbar, V. H.; Méot, F.; Bai, M.; Abell, D. T.; Meiser, D.
2016-10-01
Depolarization response for a system of two orthogonal snakes at irrational tunes is studied in depth using lattice independent spin integration. In particular we consider the effect of overlapping spin resonances in this system, to understand the impact of phase, tune, relative location and threshold strengths of the spin resonances. These results are benchmarked and compared to two dimensional direct tracking results for the RHIC e-lens lattice and the standard lattice. Finally we consider the effect of longitudinal motion via chromatic scans using direct six dimensional lattice tracking.
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
Dark periodic lattices in nonlinear liquid media
NASA Astrophysics Data System (ADS)
Alvarado-Méndez, Edgar; Trejo-Durán, Mónica; Cano-Lara, Miroslava; Huerta-Mascotte, Eduardo; Castaňo, Víctor M.
2007-11-01
Experimental evidence of the formation of one- and two-dimensional dark periodic lattices in a negative Kerr-type nonlinear liquid media is presented. Bright periodic lattices propagate throughout two nonlinear liquids [alcohol with rhodamine (R6G), and acetone with R6G] as the negative nonlinear refractive index forms a dark periodic lattice. Our experiments demonstrate that the nonlinearity increases with the optical power and that a proper selection of the period leads to self-phase modulation of the lattice.
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.
NASA Astrophysics Data System (ADS)
Gębara, P.; Pawlik, P.; Hasiak, M.
2017-01-01
Inthe present work the temperature dependence of lattice parameters and magnetic properties of the LaFe11.14-xCo0.66NixSi1.2 (where x=0.1,0.2,0.3) alloys were investigated. X-ray diffraction studies of all specimens revealed coexistence of two crystalline phases: the dominant La(Fe, Si)13-type phase and minor fraction of bcc α-Fe. Furthermore changes in negative lattice expansion with the increase of Ni content in the alloy composition were also shown. The increase of Ni content caused rise of the Curie temperature and decrease of the amplitude of magnetic entropy changes.
Effect of impurities on the vortex lattice in Bose-Einstein condensates on optical lattice
NASA Astrophysics Data System (ADS)
Mithun, T.; Porsezian, K.; Dey, Bishwajyoti
2015-06-01
We numerically solve the Gross-Pitaeveskii equation to study the Bose-Einstein condensate in the rotating harmonical tarp and co-rotating optical lattice. The effect of a pinning site or impurity shows that it is able to move the vortex lattice center to either left or right depending on the position of the impurity. Also, it is observed that the impurity at the random positions can destroy the vortex lattice and the resulting disordered lattice has more energy.
NASA Astrophysics Data System (ADS)
Bhatkar, Harshawardhan Ramesh
Magnetic memory storage industry is always searching for materials that can store, read, and write data ever so faster, with lower power, with accuracy and on denser packaging. The material research was spurred with discovery and successful implementation of Giant Magnetoresistance phenomena into critical components of devices. GMR devices essentially were multilayered thin films of a set of magnetically ordered metals. Fe-Mn thin films were used to create one of its moment pinning layers. Fcc Fe-Mn thin films were studied enthusiastically for their AFM properties but very little was known about the rare bcc structured single crystals. Bcc Fe-Mn was found to be ferromagnetic in parts of phase diagram of Fe-Mn. The magnetic moment of alloys usually follows a regular linear trend based upon electronic configuration of constituent elements, known as Slater-Pauling curve. While most alloys follow the trend, bcc Fe-Mn binary alloys show a dramatic collapse in the bulk magnetic moment, as concentration of Mn is varied. In this work, we successfully fabricate bcc single crystal thin film of Fe-Mn on MgO(001) substrate by Molecular Beam Epitaxy method. We confirm using Reflection High Energy Electron Diffraction that, the bcc phase of Fe-Mn thin film is achieved, albeit being a forced structure, stable up to 35% of Mn concentration. X-ray absorption spectra of individual elements were used to confirm the compositions of Fe-Mn films and x-ray magnetic circular dichroism was used to track the elemental magnetic moment as the composition was varied. We found that the magnetic moment of Fe drops faster than expected and Mn has very small identical moment in all compositions. We also successfully created a compositionally graded Fe-Mn sample in MBE and spatially mapped its Fe moment by around the critical composition. The mechanism for collapse of magnetic moment over a spread of composition of Mn is a very complex problem yet we provide our experimental findings of
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
Bimaterial lattices as thermal adapters and actuators
NASA Astrophysics Data System (ADS)
Toropova, Marina M.; Steeves, Craig A.
2016-11-01
The goal of this paper is to demonstrate how anisotropic biomaterial lattices can be used in thermal actuation. Compared to other lattices with tailored thermal expansion, the anisotropy of these bimaterial lattices makes them uniquely suitable for use as thermal actuators. Each individual cell, and hence lattices consisting of such cells, can be designed with widely different predetermined coefficients of thermal expansion (CTE) in different directions, enabling complex shape changes appropriate for actuation with either passive or active control. The lattices are composed of planar non-identical cells that each consist of a skewed hexagon surrounding an irregular triangle. The cells and all members of any cell are connected to each other by pins so that they have no rotational constraints and are able to expand or contract freely. In this case, the skew angles of the hexagon and the ratio of the CTEs of the two component materials determine the overall performance of the lattice. At its boundaries, the lattice is connected to substrates by pins and configured such that the CTE between two neighboring lattice vertices coincides with the CTE of the adjacent substrate. Provided the boundary behavior of the lattice is matched to the thermal properties of the substrates, temperature changes in the structure produce thermal strains without producing any corresponding stresses. Such lattices can be used in three different ways: as adaptive elements for stress-free connection of components with different CTEs; for fine tuning of structures; and as thermally driven actuators. In this paper, we demonstrate some concepts for lattice configurations that produce thermally-driven displacements that enable several actuators: a switch, a valve and tweezers.
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.
FFAG lattice without opposite bends
NASA Astrophysics Data System (ADS)
Trbojevic, Dejan; Courant, Ernest D.; Garren, Al
2000-08-01
A future "neutrino factory" or Muon Collider requires fast muon acceleration before the storage ring. Several alternatives for fast muon acceleration have previously been considered. One of them is the FFAG (Fixed Field Alternating Gradient) synchrotron. The FFAG concept was developed in 1952 by K. R. Symon (ref. 1). The advantages of this design are the fixed magnetic field, large range of particle energy, simple RF; power supplies are simple, and there is no transition energy. But a drawback is that reverse bending magnets are included in the configuration; this increases the size and cost of the ring. Recently some modified FFAG lattice designs have been described where the amount of opposite bending was significantly reduced (ref. 2, ref. 3).
Realizing Parafermions in Optical Lattices
NASA Astrophysics Data System (ADS)
Liu, Fangli; Gorshkov, Alexey
2016-05-01
Parafermions, which are the fractional versions of Majorana fermions, possess more exotic braiding statistics than Majorana fermions and are therefore more powerful from the point of view of topological quantum computing. We propose a scheme to realize parafermionic zero modes in optical lattices, without the use of superconductive paring. With the help of laser assisted tunneling and on-site interactions, two layers of ultracold atoms in distinct hyperfine states can be engineered to host +/- 1 / m fractional quantum Hall states. We then introduce a finite-extent potential barrier that pierces both layers - this gives rise to two counter-propagating edge states that sit on top of each other. Finally, laser induced coupling is used to introduce backscattering between the two edge states and to gap them out. We show that the resulting defects give rise to the topological degeneracy associated with parafermions. We also discuss methods for preparation and detection.
Lattice mechanics of origami tessellations.
Evans, Arthur A; Silverberg, Jesse L; Santangelo, Christian D
2015-07-01
Origami-based design holds promise for developing materials whose mechanical properties are tuned by crease patterns introduced to thin sheets. Although there have been heuristic developments in constructing patterns with desirable qualities, the bridge between origami and physics has yet to be fully developed. To truly consider origami structures as a class of materials, methods akin to solid mechanics need to be developed to understand their long-wavelength behavior. We introduce here a lattice theory for examining the mechanics of origami tessellations in terms of the topology of their crease pattern and the relationship between the folds at each vertex. This formulation provides a general method for associating mechanical properties with periodic folded structures and allows for a concrete connection between more conventional materials and the mechanical metamaterials constructed using origami-based design.
Lattice mechanics of origami tessellations
NASA Astrophysics Data System (ADS)
Evans, Arthur A.; Silverberg, Jesse L.; Santangelo, Christian D.
2015-07-01
Origami-based design holds promise for developing materials whose mechanical properties are tuned by crease patterns introduced to thin sheets. Although there have been heuristic developments in constructing patterns with desirable qualities, the bridge between origami and physics has yet to be fully developed. To truly consider origami structures as a class of materials, methods akin to solid mechanics need to be developed to understand their long-wavelength behavior. We introduce here a lattice theory for examining the mechanics of origami tessellations in terms of the topology of their crease pattern and the relationship between the folds at each vertex. This formulation provides a general method for associating mechanical properties with periodic folded structures and allows for a concrete connection between more conventional materials and the mechanical metamaterials constructed using origami-based design.
Nuclear forces from lattice QCD
Ishii, Noriyoshi
2011-05-06
Lattice QCD construction of nuclear forces is reviewed. In this method, the nuclear potentials are constructed by solving the Schroedinger equation, where equal-time Nambu-Bethe-Salpeter (NBS) wave functions are regarded as quantum mechanical wave functions. Since the long distance behavior of equal-time NBS wave functions is controlled by the scattering phase, which is in exactly the same way as scattering wave functions in quantum mechanics, the resulting potentials are faithful to the NN scattering data. The derivative expansion of this potential leads to the central and the tensor potentials at the leading order. Some of numerical results of these two potentials are shown based on the quenched QCD.
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.
Reflooding of tight lattice bundles
Veteau, J.M.; Digonnet, A.; Deruaz, R. . Centre d'Etudes Nucleaires de Grenoble)
1994-07-01
Results regarding analytical bottom reflooding experiments in a 37- and a 127-heater rod bundle are presented for two different tight lattices. A comparison between these two geometries and with the standard pressurized water reactor (PWR) array shows a degradation of cooling efficiency when the cross section of the subchannels is decreased. The core heat sinks (guide thimbles and water tubes'') are seen to have a noticeable influence on the overall cooling of the bundle, and it is confirmed that a combined top/bottom injection does not significantly improve cooling efficiency. Calculations with CATHARE 1.3 code adjusted for the standard PWR array are presented (zero heat sinks), but results have to be confirmed over a wider range of parameters.
Tracking the SSC test lattices
Leemann, B.T.; Douglas, D.R.; Forest, E.
1985-10-01
The dynamic aperture and its determination emerged from the SSC reference design study as the single most important accelerator physics issue pertinent to the SSC. Beside the fundamental need of a finite dynamic aperture for any accelerator, it was considered to be a useful criterion for the magnet selection. An aperture workshop organized in November 1984 at LBL served the purpose to identify the various aspects of the aperture question and to organize the aperture task force accordingly. It was recognized that numerical models had to play an important role and the qualifications of several tracking codes were investigated. None of the existing codes could meet all of the criteria for an ideal tracking code and substantial program development became unavoidable. It was therefore decided to begin tracking SSC test lattices.
Entropy of Open Lattice Systems
NASA Astrophysics Data System (ADS)
Derrida, B.; Lebowitz, J. L.; Speer, E. R.
2007-03-01
We investigate the behavior of the Gibbs-Shannon entropy of the stationary nonequilibrium measure describing a one-dimensional lattice gas, of L sites, with symmetric exclusion dynamics and in contact with particle reservoirs at different densities. In the hydrodynamic scaling limit, L → ∞, the leading order ( O( L)) behavior of this entropy has been shown by Bahadoran to be that of a product measure corresponding to strict local equilibrium; we compute the first correction, which is O(1). The computation uses a formal expansion of the entropy in terms of truncated correlation functions; for this system the k th such correlation is shown to be O( L - k+1). This entropy correction depends only on the scaled truncated pair correlation, which describes the covariance of the density field. It coincides, in the large L limit, with the corresponding correction obtained from a Gaussian measure with the same covariance.
NASA Astrophysics Data System (ADS)
Chen, Zhaopin; Malomed, Boris A.
2017-03-01
We introduce a two-component one-dimensional system, which is based on two nonlinear Schrödinger or Gross-Pitaevskii equations (GPEs) with spatially periodic modulation of linear coupling ("Rabi lattice") and self-repulsive nonlinearity. The system may be realized in a binary Bose-Einstein condensate, whose components are resonantly coupled by a standing optical wave, as well as in terms of the bimodal light propagation in periodically twisted waveguides. The system supports various types of gap solitons (GSs), which are constructed, and their stability is investigated, in the first two finite bandgaps of the underlying spectrum. These include on- and off-site-centered solitons (the GSs of the off-site type are additionally categorized as spatially even and odd ones), which may be symmetric or antisymmetric, with respect to the coupled components. The GSs are chiefly stable in the first finite bandgap and unstable in the second one. In addition to that, there are narrow regions near the right edge of the first bandgap, and in the second one, which feature intricate alternation of stability and instability. Unstable solitons evolve into robust breathers or spatially confined turbulent modes. On-site-centered GSs are also considered in a version of the system that is made asymmetric by the Zeeman effect, or by birefringence of the optical waveguide. A region of alternate stability is found in the latter case too. In the limit of strong asymmetry, GSs are obtained in a semianalytical approximation, which reduces two coupled GPEs to a single one with an effective lattice potential.
Lattice studies of hadrons with heavy flavors
Christopher Aubin
2009-07-01
I will discuss recent developments in lattice studies of hadrons composed of heavy quarks. I will mostly cover topics which are at a state of direct comparison with experiment, but will also discuss new ideas and promising techniques to aid future studies of lattice heavy quark physics.
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.
Disorder solutions of lattice spin models
NASA Astrophysics Data System (ADS)
Batchelor, M. T.; van Leeuwen, J. M. J.
1989-01-01
It is shown that disorder solutions, which have been obtained by different methods, follow from a simple decimation method. The method is put in general form and new disorder solutions are constructed for the Blume-Emery-Griffiths model on a triangular lattice and for Potts and Ising models on square and fcc lattices.
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.
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.
The mystery of the fifteenth Bravais lattice
NASA Astrophysics Data System (ADS)
Nussbaum, Allen
2000-10-01
An understanding of the principles of crystal structure is necessary for the study of solids. There are contradictions in the literature dealing with the nature of crystal lattices, and there is also a miscounting of the number of possible lattices. This paper clarifies the situation in a systematic and simple way.
Numerical study of localization in antidot lattices
NASA Astrophysics Data System (ADS)
Uryu, Seiji; Ando, Tsuneya
1998-10-01
Localization effects in antidot lattices in weak magnetic fields are numerically studied with the use of a Thouless-number method. In hexagonal antidot lattices, both conductance and inverse localization length oscillate as a function of a magnetic flux with the same period as an Al'tshuler-Aronov-Spivak oscillation, in qualitative agreement with recent experiments.
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.
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.
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
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.
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.
Synthetic magnetic fluxes on the honeycomb lattice
NASA Astrophysics Data System (ADS)
Górecka, Agnieszka; Grémaud, Benoît; Miniatura, Christian
2011-08-01
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.
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.
Spin Chains with Dynamical Lattice Supersymmetry
NASA Astrophysics Data System (ADS)
Hagendorf, Christian
2013-02-01
Spin chains with exact supersymmetry on finite one-dimensional lattices are considered. The supercharges are nilpotent operators on the lattice of dynamical nature: they change the number of sites. A local criterion for the nilpotency on periodic lattices is formulated. Any of its solutions leads to a supersymmetric spin chain. It is shown that a class of special solutions at arbitrary spin gives the lattice equivalents of the {N}=(2,2) superconformal minimal models. The case of spin one is investigated in detail: in particular, it is shown that the Fateev-Zamolodchikov chain and its off-critical extension possess a lattice supersymmetry for all its coupling constants. Its supersymmetry singlets are thoroughly analysed, and a relation between their components and the weighted enumeration of alternating sign matrices is conjectured.
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.
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.
Extended applications of the vortex lattice method
NASA Technical Reports Server (NTRS)
Miranda, L. R.
1976-01-01
The application of the vortex lattice method to problems not usually dealt with by this technique is considered. It is shown that if the discrete vortex lattice is considered as an approximation to surface-distributed vorticity, then the concept of the generalized principal part of an integral yields a residual term to the vortex-induced velocity that renders the vortex lattice method valid for supersonic flow. Special schemes for simulating non-zero thickness lifting surfaces and fusiform bodies with vortex lattice elements are presented. Thickness effects of wing-like components are simulated by a double vortex lattice layer, and fusiform bodies are represented by a vortex grid arranged on a series of concentric cylindrical surfaces. Numerical considerations peculiar to the application of these techniques are briefly discussed.
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.
Lattice dynamics and phase diagram of aluminum at high temperatures
NASA Astrophysics Data System (ADS)
Kudasov, Yu. B.; Surdin, O. M.; Korshunov, A. S.; Pavlov, V. N.; Frolova, N. V.; Kuzin, R. S.
2013-10-01
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.
NASA Astrophysics Data System (ADS)
Saito, Seiki; Nakamura, Hiroaki; Tokitani, Masayuki
2017-01-01
Binary-collision-approximation simulation of hydrogen isotope (i.e., hydrogen, deuterium, and tritium) and noble gas (i.e., helium, neon, and argon) injections into tungsten materials is performed. Three tungsten structures (i.e., amorphous, bcc crystalline, and helium bubble-containing structures) are prepared as target materials. Then, the trajectories of incident atoms, the distribution of recoil atoms, the penetration depth range of incident atoms, the sputtering yield, and the reflection rate are carefully investigated for these target materials.
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.
Choi, In Ae; Li, Yan; Kim, Da Jeong; Pal, Mou; Cho, Jee-Hyun; Lee, Kyujoon; Jung, Myung-Hwa; Lee, Chulhyun; Seo, Won Seok
2013-01-01
We have synthesized ultra-small and uniform Fe(x)Co(1-x)/graphitic carbon shell (Fe(x)Co(1-x)/GC) nanocrystals (x=0.13, 0.36, 0.42, 0.50, 0.56, and 0.62, respectively) with average diameters of <4 nm by thermal decomposition of metal precursors in approximately 60 nm MCM-41 and methane CVD. The composition of the Fe(x)Co(1-x)/GC nanocrystals can be tuned by changing the Fe:Co ratios of the metal precursors. The Fe(x)Co(1-x)/GC nanocrystals show superparamagnetic properties at room temperature. The Fe(0.50)Co(0.50)/GC, Fe(0.56)Co(0.44)/GC, and Fe(0.62)Co(0.38)/GC nanocrystals have a single bcc FeCo structure, whereas the Fe(0.13)Co(0.87)/GC, Fe(0.36)Co(0.64)/GC, and Fe(0.42)Co(0.58)/GC nanocrystals have a mixed structure of bcc FeCo and fcc Co. The single bcc-phased Fe(x)Co(1-x)/GC nanocrystals functionalized with phospholipid-poly(ethylene glycol) (PL-PEG) in phosphate buffered saline (PBS) are demonstrated to be excellent T(1) MRI contrast agents.
Qureshi, Abdul Sattar; Khushk, Imrana; Ali, Chaudhry Haider; Lashari, Safia; Bhutto, Muhammad Aqeel; Mangrio, Ghulam Sughra; Lu, Changrui
2017-01-01
Amylase is an industrially important enzyme and applied in many industrial processes such as saccharification of starchy materials, food, pharmaceutical, detergent, and textile industries. This research work deals with the optimization of fermentation conditions for α-amylase production from thermophilic bacterial strain Bacillus sp. BCC 01-50 and characterization of crude amylase. The time profile of bacterial growth and amylase production was investigated in synthetic medium and maximum enzyme titer was observed after 60 h. In addition, effects of different carbon sources were tested as a substrate for amylase production and molasses was found to be the best. Various organic and inorganic compounds, potassium nitrate, ammonium chloride, sodium nitrate, urea, yeast extract, tryptone, beef extract, and peptone, were used and beef extract was found to be the best among the nitrogen sources used. Temperature, pH, agitation speed, and size of inoculum were also optimized. Highest enzyme activity was obtained when the strain was cultured in molasses medium for 60 h in shaking incubator (150 rpm) at 50°C and pH 8. Crude amylase showed maximal activity at pH 9 and 65°C. Enzyme remained stable in alkaline pH range 9-10 and 60–70°C. Crude amylase showed great potential for its application in detergent industry and saccharification of starchy materials. PMID:28168200
NASA Astrophysics Data System (ADS)
Xu, Ke; Niu, Liang-Liang; Jin, Shuo; Shu, Xiaolin; Xie, Hongxian; Wang, Lifang; Lu, Guang-Hong
2017-02-01
Atomistic simulations have been used to investigate the core structures, static properties of isolated 1/2 <1 1 1> screw dislocations, and their interaction with vacancies in bcc tungsten (W) based on three empirical interatomic potentials. Differential displacement maps show that only one embedded atom method potential is able to reproduce the compact non-degenerate core as evidenced by ab initio calculations. The obtained strain energy and stress distribution from atomistic simulations are, in general, consistent with elasticity theory predictions. In particular, one component of the calculated shear stress, which is not present according to elasticity theory, is non-negligible in the core region of our dislocation model. The differences between the results calculated from three interatomic potentials are in details, such as the specific value and the symmetry, but the trend of spatial distributions of static properties in the long range are close to each other. By calculating the binding energies between the dislocations and vacancies, we demonstrate that the dislocations act as vacancy sinks, which may be important for the nucleation and growth of hydrogen bubbles in W under irradiation.
Simair, Altaf Ahmed; Qureshi, Abdul Sattar; Khushk, Imrana; Ali, Chaudhry Haider; Lashari, Safia; Bhutto, Muhammad Aqeel; Mangrio, Ghulam Sughra; Lu, Changrui
2017-01-01
Amylase is an industrially important enzyme and applied in many industrial processes such as saccharification of starchy materials, food, pharmaceutical, detergent, and textile industries. This research work deals with the optimization of fermentation conditions for α-amylase production from thermophilic bacterial strain Bacillus sp. BCC 01-50 and characterization of crude amylase. The time profile of bacterial growth and amylase production was investigated in synthetic medium and maximum enzyme titer was observed after 60 h. In addition, effects of different carbon sources were tested as a substrate for amylase production and molasses was found to be the best. Various organic and inorganic compounds, potassium nitrate, ammonium chloride, sodium nitrate, urea, yeast extract, tryptone, beef extract, and peptone, were used and beef extract was found to be the best among the nitrogen sources used. Temperature, pH, agitation speed, and size of inoculum were also optimized. Highest enzyme activity was obtained when the strain was cultured in molasses medium for 60 h in shaking incubator (150 rpm) at 50°C and pH 8. Crude amylase showed maximal activity at pH 9 and 65°C. Enzyme remained stable in alkaline pH range 9-10 and 60-70°C. Crude amylase showed great potential for its application in detergent industry and saccharification of starchy materials.
Enhancement of the Co magnetic moment in bcc Co1-xMnx on MgO
NASA Astrophysics Data System (ADS)
Snow, Ryan; Bhatkar, Harsh; N'diaye, Alpha; Arenholz, Elke; Idzerda, Yves; Montana State University Team; Lawrence Berkeley National Laboratries Team
Using X-ray absorption spectroscopy (XAS) and X-ray magnetic circular dichroism (MCD), we show that the elemental Co moment for MBE grown thin films of bcc Co1-xMnx grown on MgO(001) is enhanced by 40% to a maximum value of 2.1 μB at x =0.24. The net Mn moment is found to align parallel with Co for all concentrations and remains roughly constant until x =0.3, then drops steadily, up to x =0.7, where the total moment of the film abruptly collapses to zero. Using a low-concentration Mn moment of 3.0 μB, the average magnetization lies directly on the Slater-Pauling (SP) curve for concentrations up to about x =.25, where it reaches a maximum moment of 2.3 μB /atom. This peak is slightly shifted and the slope is steeper on the high-Mn concentration side of the peak relative to the standard SP curve. This is in stark contrast to the fcc CoMn and hcp CoCr bulk behavior which shows only a rapid total moment reduction with Mn concentration. This material is based upon work supported by the National Science Foundation under Grant ECCS-1542210. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Con.
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.
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
Making the cut: lattice kirigami rules.
Castle, Toen; Cho, Yigil; Gong, Xingting; Jung, Euiyeon; Sussman, Daniel M; Yang, Shu; Kamien, Randall D
2014-12-12
In this Letter we explore and develop a simple set of rules that apply to cutting, pasting, and folding honeycomb lattices. We consider origami-like structures that are extrinsically flat away from zero-dimensional sources of Gaussian curvature and one-dimensional sources of mean curvature, and our cutting and pasting rules maintain the intrinsic bond lengths on both the lattice and its dual lattice. We find that a small set of rules is allowed providing a framework for exploring and building kirigami—folding, cutting, and pasting the edges of paper.