A robust fingerprint matching algorithm based on compatibility of star structures

NASA Astrophysics Data System (ADS)

Cao, Jia; Feng, Jufu

2009-10-01

In fingerprint verification or identification systems, most minutiae-based matching algorithms suffered from the problems of non-linear distortion and missing or faking minutiae. Local structures such as triangle or k-nearest structure are widely used to reduce the impact of non-linear distortion, but are suffered from missing and faking minutiae. In our proposed method, star structure is used to present local structure. A star structure contains various number of minutiae, thus, it is more robust with missing and faking minutiae. Our method consists of four steps: 1) Constructing star structures at minutia level; 2) Computing similarity score for each structure pair, and eliminating impostor matched pairs which have the low scores. As it is generally assumed that there is only linear distortion in local area, the similarity is defined by rotation and shifting. 3) Voting for remained matched pairs according to the compatibility between them, and eliminating impostor matched pairs which gain few votes. The concept of compatibility is first introduced by Yansong Feng [4], the original definition is only based on triangles. We define the compatibility for star structures to adjust to our proposed algorithm. 4) Computing the matching score, based on the number of matched structures and their voting scores. The score also reflects the fact that, it should get higher score if minutiae match in more intensive areas. Experiments evaluated on FVC 2004 show both effectiveness and efficiency of our methods.

Simulation of Weld Mechanical Behavior to Include Welding-Induced Residual Stress and Distortion: Coupling of SYSWELD and Abaqus Codes

DTIC Science & Technology

2015-11-01

induced residual stresses and distortions from weld simulations in the SYSWELD software code in structural Finite Element Analysis ( FEA ) simulations...performed in the Abaqus FEA code is presented. The translation of these results is accomplished using a newly developed Python script. Full details of...Local Weld Model in Structural FEA ....................................................15 CONCLUSIONS

Local structure distortion induced by Ti dopants boosting the pseudocapacitance of RuO2-based supercapacitors.

PubMed

Chen, I-Li; Wei, Yu-Chen; Lu, Kueih-Tzu; Chen, Tsan-Yao; Hu, Chi-Chang; Chen, Jin-Ming

2015-10-07

Binary oxides with atomic ratios of Ru/Ti = 90/10, 70/30, and 50/50 were fabricated using H2O2-oxidative precipitation with the assistance of a cetyltrimethylammonium bromide (CTAB) template, followed by a thermal treatment at 200 °C. The characteristics of electron structure and local structure extracted from X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM) analyses indicate that incorporation of Ti into the RuO2 lattice produces not only the local structural distortion of the RuO6 octahedra in (Ru-Ti)O2 with an increase in the central Ru-Ru distance but also a local crystallization of RuO2. Among the three binary oxides studied, (Ru70-Ti30)O2 exhibits a capacitance improvement of about 1.4-fold relative to the CTAB-modified RuO2, mainly due to the enhanced crystallinity of the distorted RuO6 structure rather than the surface area effect. Upon increasing the extent of Ti doping, the deteriorated supercapacitive performance of (Ru50-Ti50)O2 results from the formation of localized nano-clusters of TiO2 crystallites. These results provide insight into the important role of Ti doping in RuO2 that boosts the pseudocapacitive performance for RuO2-based supercapacitors. The present result is crucial for the design of new binary oxides for supercapacitor applications with extraordinary performance.

Local and average structure of Mn- and La-substituted BiFeO3

NASA Astrophysics Data System (ADS)

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space group symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.

Local and average structure of Mn- and La-substituted BiFeO 3

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

Jiang, Bo; Selbach, Sverre M.

2017-06-01

The local and average structure of solid solutions of the multiferroic perovskite BiFeO 3 is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO 3. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions.« less

Special Features of Strain Localization and Nanodipoles of Partial Disclinations in the Region of Elastic Distortions

NASA Astrophysics Data System (ADS)

Tyumentsev, A. N.; Ditenberg, I. A.; Sukhanov, I. I.

2018-02-01

In the zones of strain localization in the region of elastic distortions and nanodipoles of partial disclinations representing the defects of elastically deformed medium, a theoretical analysis of the elastically stressed state and the energy of these defects, including the cases of their transformation into more complex ensembles of interrelated disclinations, is performed. Using the analytical results, the mechanisms of strain localization are discussed in the stages of nucleation and propagation of the bands of elastic and plastic strain localization formed in these zones (including the cases of nanocrystalline structure formation).

Semiautomatic approaches to account for 3-D distortion of the electric field from local, near-surface structures in 3-D resistivity inversions of 3-D regional magnetotelluric data

USGS Publications Warehouse

Rodriguez, Brian D.

2017-03-31

This report summarizes the results of three-dimensional (3-D) resistivity inversion simulations that were performed to account for local 3-D distortion of the electric field in the presence of 3-D regional structure, without any a priori information on the actual 3-D distribution of the known subsurface geology. The methodology used a 3-D geologic model to create a 3-D resistivity forward (“known”) model that depicted the subsurface resistivity structure expected for the input geologic configuration. The calculated magnetotelluric response of the modeled resistivity structure was assumed to represent observed magnetotelluric data and was subsequently used as input into a 3-D resistivity inverse model that used an iterative 3-D algorithm to estimate 3-D distortions without any a priori geologic information. A publicly available inversion code, WSINV3DMT, was used for all of the simulated inversions, initially using the default parameters, and subsequently using adjusted inversion parameters. A semiautomatic approach of accounting for the static shift using various selections of the highest frequencies and initial models was also tested. The resulting 3-D resistivity inversion simulation was compared to the “known” model and the results evaluated. The inversion approach that produced the lowest misfit to the various local 3-D distortions was an inversion that employed an initial model volume resistivity that was nearest to the maximum resistivities in the near-surface layer.

Detailed relationship between local structure, polarons, and magnetizationfor La1-xCaxMnO3 (0.21≤x≤0.45)

NASA Astrophysics Data System (ADS)

Bridges, F.; Downward, L.; Neumeier, J. J.; Tyson, T. A.

2010-05-01

We present detailed local structure measurements (using the extended x-ray absorption fine structure technique) for the colossal magnetoresistive material La1-xCaxMnO3 (0.21

Structural distortion-induced magnetoelastic locking in Sr(2)IrO(4) revealed through nonlinear optical harmonic generation.

PubMed

Torchinsky, D H; Chu, H; Zhao, L; Perkins, N B; Sizyuk, Y; Qi, T; Cao, G; Hsieh, D

2015-03-06

We report a global structural distortion in Sr_{2}IrO_{4} using spatially resolved optical second and third harmonic generation rotational anisotropy measurements. A symmetry lowering from an I4_{1}/acd to I4_{1}/a space group is observed both above and below the Néel temperature that arises from a staggered tetragonal distortion of the oxygen octahedra. By studying an effective superexchange Hamiltonian that accounts for this lowered symmetry, we find that perfect locking between the octahedral rotation and magnetic moment canting angles can persist even in the presence of large noncubic local distortions. Our results explain the origin of the forbidden Bragg peaks recently observed in neutron diffraction experiments and reconcile the observations of strong tetragonal distortion and perfect magnetoelastic locking in Sr_{2}IrO_{4}.

Local structure distortion induced by Ti dopants boosting the pseudocapacitance of RuO2-based supercapacitors

NASA Astrophysics Data System (ADS)

Chen, I.-Li; Wei, Yu-Chen; Lu, Kueih-Tzu; Chen, Tsan-Yao; Hu, Chi-Chang; Chen, Jin-Ming

2015-09-01

Binary oxides with atomic ratios of Ru/Ti = 90/10, 70/30, and 50/50 were fabricated using H2O2-oxidative precipitation with the assistance of a cetyltrimethylammonium bromide (CTAB) template, followed by a thermal treatment at 200 °C. The characteristics of electron structure and local structure extracted from X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM) analyses indicate that incorporation of Ti into the RuO2 lattice produces not only the local structural distortion of the RuO6 octahedra in (Ru-Ti)O2 with an increase in the central Ru-Ru distance but also a local crystallization of RuO2. Among the three binary oxides studied, (Ru70-Ti30)O2 exhibits a capacitance improvement of about 1.4-fold relative to the CTAB-modified RuO2, mainly due to the enhanced crystallinity of the distorted RuO6 structure rather than the surface area effect. Upon increasing the extent of Ti doping, the deteriorated supercapacitive performance of (Ru50-Ti50)O2 results from the formation of localized nano-clusters of TiO2 crystallites. These results provide insight into the important role of Ti doping in RuO2 that boosts the pseudocapacitive performance for RuO2-based supercapacitors. The present result is crucial for the design of new binary oxides for supercapacitor applications with extraordinary performance.Binary oxides with atomic ratios of Ru/Ti = 90/10, 70/30, and 50/50 were fabricated using H2O2-oxidative precipitation with the assistance of a cetyltrimethylammonium bromide (CTAB) template, followed by a thermal treatment at 200 °C. The characteristics of electron structure and local structure extracted from X-ray absorption spectroscopy (XAS) and transmission electron microscopy (TEM) analyses indicate that incorporation of Ti into the RuO2 lattice produces not only the local structural distortion of the RuO6 octahedra in (Ru-Ti)O2 with an increase in the central Ru-Ru distance but also a local crystallization of RuO2. Among the three binary oxides studied, (Ru70-Ti30)O2 exhibits a capacitance improvement of about 1.4-fold relative to the CTAB-modified RuO2, mainly due to the enhanced crystallinity of the distorted RuO6 structure rather than the surface area effect. Upon increasing the extent of Ti doping, the deteriorated supercapacitive performance of (Ru50-Ti50)O2 results from the formation of localized nano-clusters of TiO2 crystallites. These results provide insight into the important role of Ti doping in RuO2 that boosts the pseudocapacitive performance for RuO2-based supercapacitors. The present result is crucial for the design of new binary oxides for supercapacitor applications with extraordinary performance. Electronic supplementary information (ESI) available: A series of Ru K-edge EXAFS spectra fitting results for RuO2 together with oxides with different Ru-Ti atomic ratios treated at 200 °C. See DOI: 10.1039/c5nr03660g

Theoretical studies of the dependence of EPR parameters on local structure for the tetragonal Er(3+) centres in YVO4 and ScVO4.

PubMed

Chai, Rui-Peng; Hao, Dan-Hui; Kuang, Xiao-Yu; Liang, Liang

2015-11-05

The dependences of the EPR parameters on the local distortion parameters Δθ and ΔR as well as the crystal-field parameters have been studied by diagonalizing the 364×364 complete energy matrices for a tetragonal Er(3+) centre in the YVO4 and ScVO4 crystals. The results show that the local distortion angle Δθ and the fourth-order crystal-field parameter Ā4 are most sensitive to the EPR g-factors g// and g⊥, whereas the local distortion length ΔR and the second-order parameter Ā2 are less sensitive to the g-factors. Furthermore, we found that the abnormal EPR g-factors for the Er(3+) ion in the ScVO4 may be ascribed to the stronger nephelauxetic effect and covalent bonding effect, as a result of an expanded local distortion for the Er(3+) centre in the ScVO4 crystal. Simultaneously, the contributions of the J-J mixing effects from the terms of excited states to the EPR parameters have been evaluated quantitatively. Copyright © 2015 Elsevier B.V. All rights reserved.

Local Lattice Distortion in the Giant Negative Thermal Expansion Material Mn3Cu1-xGexN

NASA Astrophysics Data System (ADS)

Iikubo, S.; Kodama, K.; Takenaka, K.; Takagi, H.; Takigawa, M.; Shamoto, S.

2008-11-01

Giant negative thermal expansion is achieved in antiperovskite manganese nitrides when the sharp volume change associated with magnetic ordering is broadened by substitution. In this Letter, we address the unique role of the ‘‘magic” element, Ge, for such broadening in Mn3Cu1-xGexN. We present evidence for a local lattice distortion well described by the low-temperature tetragonal (T4) structure of Mn3GeN for a range of x, where the overall structure remains cubic. This structural instability shows a strong correlation with the broadness of the growth of the ordered magnetic moment and, hence, is considered to trigger the broadening of the volume change.

Ellipsoidal analysis of coordination polyhedra

PubMed Central

Cumby, James; Attfield, J. Paul

2017-01-01

The idea of the coordination polyhedron is essential to understanding chemical structure. Simple polyhedra in crystalline compounds are often deformed due to structural complexity or electronic instabilities so distortion analysis methods are useful. Here we demonstrate that analysis of the minimum bounding ellipsoid of a coordination polyhedron provides a general method for studying distortion, yielding parameters that are sensitive to various orders in metal oxide examples. Ellipsoidal analysis leads to discovery of a general switching of polyhedral distortions at symmetry-disallowed transitions in perovskites that may evidence underlying coordination bistability, and reveals a weak off-centre ‘d5 effect' for Fe3+ ions that could be exploited in multiferroics. Separating electronic distortions from intrinsic deformations within the low temperature superstructure of magnetite provides new insights into the charge and trimeron orders. Ellipsoidal analysis can be useful for exploring local structure in many materials such as coordination complexes and frameworks, organometallics and organic molecules. PMID:28146146

Effects of local and global mechanical distortions to hypervelocity boundary layers

NASA Astrophysics Data System (ADS)

Flaherty, William P.

The response of hypervelocity boundary layers to global mechanical distortions due to concave surface curvature is examined. Surface heat transfer, visual boundary layer thickness, and pressure sensitive paint (PSP) data are obtained for a suite of models with different concave surface geometries. Results are compared to predictions using existing approximate methods. Near the leading edge, good agreement is observed, but at larger pressure gradients, predictions diverge significantly from the experimental data. Up to a factor of five underprediction is reported in regions with greatest distortion. Curve fits to the experimental data are compared with surface equations. It is demonstrated that reasonable estimates of the laminar heat flux augmentation may be obtained as a function of the local turning angle for all model geometries, even at the conditions of greatest distortion. As a means of introducing additional local distortions, vortex generators are used to impose streamwise structures into the boundary layer. The response of the large scale vortical structures to an adverse pressure gradient is investigated. For a flat plate baseline case, heat transfer augmentation at similar levels to turbulent flow is measured. For the concave geometries, increases in heat transfer by factors up to 2.6 are measured over the laminar values, though for higher turning angle cases, a relaxation to below undisturbed values is reported at turning angles between 10 and 15 degrees. The scaling of heat transfer with turning angle that is identified for the laminar boundary layer response is found to be robust even in the presence of the imposed vortex structures. PSP measurements indicated that natural streaks form over concave models even when imposed vorticity is present. Correlations found between the heat transfer and natural streak formation are discussed and indicate possible vortex interactions.

Base damage, local sequence context and TP53 mutation hotspots: a molecular dynamics study of benzo[a]pyrene induced DNA distortion and mutability

PubMed Central

Menzies, Georgina E.; Reed, Simon H.; Brancale, Andrea; Lewis, Paul D.

2015-01-01

The mutational pattern for the TP53 tumour suppressor gene in lung tumours differs to other cancer types by having a higher frequency of G:C>T:A transversions. The aetiology of this differing mutation pattern is still unknown. Benzo[a]pyrene,diol epoxide (BPDE) is a potent cigarette smoke carcinogen that forms guanine adducts at TP53 CpG mutation hotspot sites including codons 157, 158, 245, 248 and 273. We performed molecular modelling of BPDE-adducted TP53 duplex sequences to determine the degree of local distortion caused by adducts which could influence the ability of nucleotide excision repair. We show that BPDE adducted codon 157 has greater structural distortion than other TP53 G:C>T:A hotspot sites and that sequence context more distal to adjacent bases must influence local distortion. Using TP53 trinucleotide mutation signatures for lung cancer in smokers and non-smokers we further show that codons 157 and 273 have the highest mutation probability in smokers. Combining this information with adduct structural data we predict that G:C>T:A mutations at codon 157 in lung tumours of smokers are predominantly caused by BPDE. Our results provide insight into how different DNA sequence contexts show variability in DNA distortion at mutagen adduct sites that could compromise DNA repair at well characterized cancer related mutation hotspots. PMID:26400171

Correlations between Transition Metal Chemistry, Local Structure and Global Structure in Li 2Ru 0.5Mn 0.5O 3 Investigated in a Wide Voltage Window

DOE PAGES

Lyu, Yingchun; Hu, Enyuan; Xiao, Dongdong; ...

2017-10-20

Li 2Ru 0.5Mn 0.5O 3, a high capacity lithium rich layered cathode material for lithium-ion batteries, was subject to comprehen-sive diagnostic studies including in situ/ex situ X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), pair distribu-tion function (PDF) and high resolution scanning transmission electron microscopy (STEM) analysis, to understand the cor-relations between transition metal chemistry, structure and lithium storage electrochemical behavior. Ru-Ru dimers have been identified in the as-prepared sample and found to be preserved upon prolonged cycling. Presence of these dimers, which are likely caused by the delocalized nature of 4d electrons, is found to favor the stabilization of themore » structure in a lay-ered phase. The in situ XAS results confirm the participation of oxygen redox into the charge compensation at high charge voltage, and the great flexibility of the covalent bond between Ru and O may provide great reversibility of the global struc-ture despite of the significant local distortion around Ru. In contrast, the local distortion around Mn occurs at low discharge voltage and is accompanied by a “layered to 1T” phase transformation, which is found to be detrimental to the cycle per-formances. It is clear that the changes of local structure around individual transition metal cations respond separately and differently to lithium intercalation/deintercalation. Here, cations with the capability to tolerate the lattice distortion will benefit for maintaining the integrality of the crystal structure and therefore is able to enhance the long-term cycling performance of the electrode materials.« less

Correlations between Transition Metal Chemistry, Local Structure and Global Structure in Li 2Ru 0.5Mn 0.5O 3 Investigated in a Wide Voltage Window

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

Lyu, Yingchun; Hu, Enyuan; Xiao, Dongdong

Li 2Ru 0.5Mn 0.5O 3, a high capacity lithium rich layered cathode material for lithium-ion batteries, was subject to comprehen-sive diagnostic studies including in situ/ex situ X-ray diffraction (XRD), X-ray absorption spectroscopy (XAS), pair distribu-tion function (PDF) and high resolution scanning transmission electron microscopy (STEM) analysis, to understand the cor-relations between transition metal chemistry, structure and lithium storage electrochemical behavior. Ru-Ru dimers have been identified in the as-prepared sample and found to be preserved upon prolonged cycling. Presence of these dimers, which are likely caused by the delocalized nature of 4d electrons, is found to favor the stabilization of themore » structure in a lay-ered phase. The in situ XAS results confirm the participation of oxygen redox into the charge compensation at high charge voltage, and the great flexibility of the covalent bond between Ru and O may provide great reversibility of the global struc-ture despite of the significant local distortion around Ru. In contrast, the local distortion around Mn occurs at low discharge voltage and is accompanied by a “layered to 1T” phase transformation, which is found to be detrimental to the cycle per-formances. It is clear that the changes of local structure around individual transition metal cations respond separately and differently to lithium intercalation/deintercalation. Here, cations with the capability to tolerate the lattice distortion will benefit for maintaining the integrality of the crystal structure and therefore is able to enhance the long-term cycling performance of the electrode materials.« less

Atomic-scale distortion of optically activated Sm dopants identified with site-selective X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Ishii, Masashi; Crowe, Iain F.; Halsall, Matthew P.; Hamilton, Bruce; Hu, Yongfeng; Sham, Tsun-Kong; Harako, Susumu; Zhao, Xin-Wei; Komuro, Shuji

2013-10-01

The local structure of luminescent Sm dopants was investigated using an X-ray absorption fine-structure technique with X-ray-excited optical luminescence. Because this technique evaluates X-ray absorption from luminescence, only optically active sites are analyzed. The Sm L3 near-edge spectrum contains split 5d states and a shake-up transition that are specific to luminescent Sm. Theoretical calculations using cluster models identified an atomic-scale distortion that can reproduce the split 5d states. The model with C4v local symmetry and compressive bond length of Sm-O of a six-fold oxygen (SmO6) cluster is most consistent with the experimental results.

Local atomic and electronic structures of epitaxial strained LaCoO3 thin films

NASA Astrophysics Data System (ADS)

Sterbinsky, G. E.; Ryan, P. J.; Kim, J.-W.; Karapetrova, E.; Ma, J. X.; Shi, J.; Woicik, J. C.

2012-01-01

We have examined the atomic and electronic structures of perovskite lanthanum cobaltite (LaCoO3) thin films using Co K-edge x-ray absorption fine structure (XAFS) spectroscopy. Extended XAFS (EXAFS) demonstrates that a large difference between in-plane and out-of-plane Co-O bond lengths results from tetragonal distortion in highly strained films. The structural distortions are strongly coupled to the hybridization between atomic orbitals of the Co and O atoms, as shown by x-ray absorption near edge spectroscopy (XANES). Our results indicate that increased hybridization is not the cause of ferromagnetism in strained LaCoO3 films. Instead, we suggest that the strain-induced distortions of the oxygen octahedra increase the population of eg electrons and concurrently depopulate t2g electrons beyond a stabilization threshold for ferromagnetic order.

An Optical Flow-Based Full Reference Video Quality Assessment Algorithm.

PubMed

K, Manasa; Channappayya, Sumohana S

2016-06-01

We present a simple yet effective optical flow-based full-reference video quality assessment (FR-VQA) algorithm for assessing the perceptual quality of natural videos. Our algorithm is based on the premise that local optical flow statistics are affected by distortions and the deviation from pristine flow statistics is proportional to the amount of distortion. We characterize the local flow statistics using the mean, the standard deviation, the coefficient of variation (CV), and the minimum eigenvalue ( λ min ) of the local flow patches. Temporal distortion is estimated as the change in the CV of the distorted flow with respect to the reference flow, and the correlation between λ min of the reference and of the distorted patches. We rely on the robust multi-scale structural similarity index for spatial quality estimation. The computed temporal and spatial distortions, thus, are then pooled using a perceptually motivated heuristic to generate a spatio-temporal quality score. The proposed method is shown to be competitive with the state-of-the-art when evaluated on the LIVE SD database, the EPFL Polimi SD database, and the LIVE Mobile HD database. The distortions considered in these databases include those due to compression, packet-loss, wireless channel errors, and rate-adaptation. Our algorithm is flexible enough to allow for any robust FR spatial distortion metric for spatial distortion estimation. In addition, the proposed method is not only parameter-free but also independent of the choice of the optical flow algorithm. Finally, we show that the replacement of the optical flow vectors in our proposed method with the much coarser block motion vectors also results in an acceptable FR-VQA algorithm. Our algorithm is called the flow similarity index.

Temperature-induced local and average structural changes in BaTiO3-xBi(Zn1/2Ti1/2)O3 solid solutions: The origin of high temperature dielectric permittivity

NASA Astrophysics Data System (ADS)

Hou, Dong; Usher, Tedi-Marie; Zhou, Hanhan; Raengthon, Natthaphon; Triamnak, Narit; Cann, David P.; Forrester, Jennifer S.; Jones, Jacob L.

2017-08-01

The existence of local tetragonal distortions is evidenced in the BaTiO3-xBi(Zn1/2Ti1/2)O3 (BT-xBZT) relaxor dielectric material system at elevated temperatures. The local and average structures of BT-xBZT with different compositions are characterized using in situ high temperature total scattering techniques. Using the box-car fitting method, it is inferred that there are tetragonal polar clusters embedded in a non-polar pseudocubic matrix for BT-xBZT relaxors. The diameter of these polar clusters is estimated as 2-3 nm at room temperature. Sequential temperature series fitting shows the persistence of the tetragonal distortion on the local scale, while the average structure transforms to a pseudocubic paraelectric phase at high temperatures. The fundamental origin of the temperature stable permittivity of BT-xBZT and the relationship with the unique local scale structures are discussed. This systematic structural study of the BT-xBZT system provides both insight into the nature of lead-free perovskite relaxors, and advances the development of a wide range of electronics with reliable high temperature performance.

Temperature-induced local and average structural changes in BaTiO 3- xBi(Zn 1/2Ti 1/2)O 3 solid solutions: The origin of high temperature dielectric permittivity

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

Hou, Dong; Usher, Tedi -Marie; Zhou, Hanhan

The existence of local tetragonal distortions is evidenced in the BaTiO 3–xBi(Zn 1/2Ti 1/2)O 3 (BT–xBZT) relaxor dielectric material system at elevated temperatures. The local and average structures of BT-xBZT with different compositions are characterized using in situ high temperature total scattering techniques. Using the box-car fitting method, it is inferred that there are tetragonal polar clusters embedded in a non-polar pseudocubic matrix for BT-xBZT relaxors. The diameter of these polar clusters is estimated as 2–3 nm at room temperature. Sequential temperature series fitting shows the persistence of the tetragonal distortion on the local scale, while the average structure transformsmore » to a pseudocubic paraelectric phase at high temperatures. The fundamental origin of the temperature stable permittivity of BT-xBZT and the relationship with the unique local scale structures are discussed. This systematic structural study of the BT-xBZT system provides both insight into the nature of lead-free perovskite relaxors, and advances the development of a wide range of electronics with reliable high temperature performance.« less

Temperature-induced local and average structural changes in BaTiO 3- xBi(Zn 1/2Ti 1/2)O 3 solid solutions: The origin of high temperature dielectric permittivity

DOE PAGES

Hou, Dong; Usher, Tedi -Marie; Zhou, Hanhan; ...

2017-08-11

The existence of local tetragonal distortions is evidenced in the BaTiO 3–xBi(Zn 1/2Ti 1/2)O 3 (BT–xBZT) relaxor dielectric material system at elevated temperatures. The local and average structures of BT-xBZT with different compositions are characterized using in situ high temperature total scattering techniques. Using the box-car fitting method, it is inferred that there are tetragonal polar clusters embedded in a non-polar pseudocubic matrix for BT-xBZT relaxors. The diameter of these polar clusters is estimated as 2–3 nm at room temperature. Sequential temperature series fitting shows the persistence of the tetragonal distortion on the local scale, while the average structure transformsmore » to a pseudocubic paraelectric phase at high temperatures. The fundamental origin of the temperature stable permittivity of BT-xBZT and the relationship with the unique local scale structures are discussed. This systematic structural study of the BT-xBZT system provides both insight into the nature of lead-free perovskite relaxors, and advances the development of a wide range of electronics with reliable high temperature performance.« less

Director Field Analysis (DFA): Exploring Local White Matter Geometric Structure in Diffusion MRI.

PubMed

Cheng, Jian; Basser, Peter J

2018-01-01

In Diffusion Tensor Imaging (DTI) or High Angular Resolution Diffusion Imaging (HARDI), a tensor field or a spherical function field (e.g., an orientation distribution function field), can be estimated from measured diffusion weighted images. In this paper, inspired by the microscopic theoretical treatment of phases in liquid crystals, we introduce a novel mathematical framework, called Director Field Analysis (DFA), to study local geometric structural information of white matter based on the reconstructed tensor field or spherical function field: (1) We propose a set of mathematical tools to process general director data, which consists of dyadic tensors that have orientations but no direction. (2) We propose Orientational Order (OO) and Orientational Dispersion (OD) indices to describe the degree of alignment and dispersion of a spherical function in a single voxel or in a region, respectively; (3) We also show how to construct a local orthogonal coordinate frame in each voxel exhibiting anisotropic diffusion; (4) Finally, we define three indices to describe three types of orientational distortion (splay, bend, and twist) in a local spatial neighborhood, and a total distortion index to describe distortions of all three types. To our knowledge, this is the first work to quantitatively describe orientational distortion (splay, bend, and twist) in general spherical function fields from DTI or HARDI data. The proposed DFA and its related mathematical tools can be used to process not only diffusion MRI data but also general director field data, and the proposed scalar indices are useful for detecting local geometric changes of white matter for voxel-based or tract-based analysis in both DTI and HARDI acquisitions. The related codes and a tutorial for DFA will be released in DMRITool. Copyright © 2017 Elsevier B.V. All rights reserved.

Anomalous structural disorder and distortion in metal-to-insulator-transition Ti{sub 2}O{sub 3}

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

Hwang, In-Hui; Jin, Zhenlan; Park, Chang-In

2016-01-07

Mott proposed that impurity bands in corundum-symmetry Ti{sub 2}O{sub 3} at high temperatures caused a collapse in the bandgap. However, the origin of the impurity bands has not yet been clarified. We examine the local structural properties of metal-to-insulator-transition Ti{sub 2}O{sub 3} using in-situ x-ray absorption fine structure (XAFS) measurements at the Ti K edge in the temperature range from 288 to 739 K. The Ti{sub 2}O{sub 3} powder is synthesized by using a chemical reaction method. X-ray diffraction (XRD) measurements from Ti{sub 2}O{sub 3} with a Rietveld refinement demonstrate a single-phased R-3c symmetry without additional distortion. Extended-XAFS combined with XRDmore » reveals a zigzag patterned Ti position and an anomalous structural disorder in Ti-Ti pairs, accompanied by a bond length expansion of the Ti-Ti pairs along the c-axis for T > 450 K. The local structural distortion and disorder of the Ti atoms would induce impurity levels in the band gap between the Ti 3d a{sub 1g} and e{sub g}{sup π} bands, resulting in a collapse of the band gap for T > 450 K.« less

Atomic resolution holography.

PubMed

Hayashi, Kouichi

2014-11-01

Atomic resolution holography, such as X-ray fluorescence holography (XFH)[1] and photoelectron holography (PH), has the attention of researcher as an informative local structure analysis, because it provides three dimensional atomic images around specific elements within a range of a few nanometers. It can determine atomic arrangements around a specific element without any prior knowledge of structures. It is considered that the atomic resolution holographic is a third method of structural analysis at the atomic level after X-ray diffraction (XRD) and X-ray absorption fine structure (XAFS). As known by many researchers, XRD and XAFS are established methods that are widespread use in various fields. XRD and XAFS provide information on long-range translational periodicities and very local environments, respectively, whereas the atomic resolution holography gives 3D information on the local order and can visualize surrounding atoms with a large range of coordination shells. We call this feature "3D medium-range local structure observation".In addition to this feature, the atomic resolution holography is very sensitive to the displacement of atoms from their ideal positions, and one can obtain quantitative information about local lattice distortions by analyzing reconstructed atomic images[2] When dopants with different atomic radii from the matrix elements are present, the lattices around the dopants are distorted. However, using the conventional methods of structural analysis, one cannot determine the extent to which the local lattice distortions are preserved from the dopants. XFH is a good tool for solving this problem.Figure 1 shows a recent achievement on a relaxor ferroelectric of Pb(Mg1/3Nb2/3)O3 (PMN) using XFH. The structural studies of relaxor ferroelectrics have been carried out by X-ray or neutron diffractions, which suggested rhombohedral distortions of their lattices. However, their true pictures have not been obtained, yet. The Nb Kα holograms showed four separate Pb images, as shown in Fig.1. Using these images, we could obtain acute and obtuse rhombohedral structures of the crystal unit cells. Moreover, the Pb-Pb correlated images reconstructed from Pb Lα holograms showed a local structure of body center-like 2a0 ×2a0 × 2a0 superlattice, proving a rigid 3D network structural model combining the two kinds of rhombohedrons. This superstructure are believed to play an important role in the relaxor behaviour of PMN at atomic level[3].jmicro;63/suppl_1/i13/DFU047F1F1DFU047F1Fig. 1.3D images of the nearest Pb and O atoms around Nb in Pb(Mg1/3Nb2/3)O3. The cube represents 1/8 of the unit cell. © The Author 2014. Published by Oxford University Press on behalf of The Japanese Society of Microscopy. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

The Assessment of Distortion in Neurosurgical Image Overlay Projection.

PubMed

Vakharia, Nilesh N; Paraskevopoulos, Dimitris; Lang, Jozsef; Vakharia, Vejay N

2016-02-01

Numerous studies have demonstrated the superiority of neuronavigation during neurosurgical procedures compared to non-neuronavigation-based procedures. Limitations to neuronavigation systems include the need for the surgeons to avert their gaze from the surgical field and the cost of the systems, especially for hospitals in developing countries. Overlay projection of imaging directly onto the patient allows localization of intracranial structures. A previous study using overlay projection demonstrated the accuracy of image coregistration for a lesion in the temporal region but did not assess image distortion when projecting onto other anatomical locations. Our aim is to quantify this distortion and establish which regions of the skull would be most suitable for overlay projection. Using the difference in size of a square grid when projected onto an anatomically accurate model skull and a flat surface, from the same distance, we were able to calculate the degree of image distortion when projecting onto the skull from the anterior, posterior, superior, and lateral aspects. Measuring the size of a square when projected onto a flat surface from different distances allowed us to model change in lesion size when projecting a deep structure onto the skull surface. Using 2 mm as the upper limit for distortion, our results show that images can be accurately projected onto the majority (81.4%) of the surface of the skull. Our results support the use of image overlay projection in regions with ≤2 mm distortion to assist with localization of intracranial lesions at a fraction of the cost of existing methods. © The Author(s) 2015.

Vacancy effects on the electronic and structural properties pentacene

NASA Astrophysics Data System (ADS)

Laraib, Iflah; Janotti, Anderson

Defects in organic crystals are likely to affect charge transport in organic electronic devices. Vacancies can create lattice distortions and modify electronic states associated with the molecules in its surrounding. Spectroscopy experiments indicate that molecular vacancies trap charge carriers. Experimental characterization of individual defects is challenging and unambiguous. Here we use density functional calculations including van der Waals interactions in a supercell approach to study the single vacancy in pentacene, a prototype organic semiconductor. We determine formation energies, local lattice relaxations, and discuss how vacancies locally distort the lattice and affect the electronic properties of the host organic semiconductor.

Exploration of the Structure of the High Temperature Phase of the Hexagonal RMnO3 System

NASA Astrophysics Data System (ADS)

Wu, T.; Tyson, T. A.; Zhang, H.; Yu, T.; Page, K.; Ghose, S.

Temperature dependent structural studies of the high temperature phase of hexagonal RMnO3 systems have been conducted. Both long range and local structural probes have been utilized. Discussions of the appropriate space groups and local distortions relevant to length scale will be given. Ab initio MD simulations are used to interpret the observations. This work is supported by DOE Grant DE-FG02-07ER46402.

Intrinsic Local Distortions and charge carrier behavior in CMR manganites and cobaltites

NASA Astrophysics Data System (ADS)

Bridges, Frank

2010-03-01

We compare and contrast the local structure and electronic configurations in two oxide systems La1-xSrxCoO3 (LSCO) and La1-yCayMnO3 (LCMO). Although these oxides may appear quite similar they have rather different properties. At x=0, LaCoO3 (LCO) has unusual magnetic properties - diamagnetic at low T but developing a moment near 100K. The Sr doped LSCO materials show ferromagnetism for x > 0.2. For LCO, one of the possible spin state configurations called the intermediate spin (IS) state (S=1), should be Jahn-Teller (JT) active, while the low spin (S=0) and high spin (S=2) states have no JT distortion. Early local structure measurements suggested a JT distortion was present in LCO and therefore supported an IS spin model. However we find no evidence for any significant JT distortion (and hence no support for the IS model) for a range of bulk and nanoparticle cobaltites La1-xSrxCoO3, x = 0 - 0.35. In contrast there are large JT distortions in the manganites LCMO, 0.2 < x < 0.5 (Mn-O bonds), for which CMR behavior is observed. We have shown that the JT distortions in the manganites depend on both temperature T and magnetic field B, and from the B-field dependence, propose the size and nature of the polarons in LCMO. We also present Co K-edge XANES data that shown no significant shift of the edge for the cobaltites as the Sr concentration increases from x =0 to 0.35 indicating essentially no change in the electronic configuration about Co; consequently, the holes introduced via Sr doping appear to go primarily into the O bands. In contrast there is a large shift of the Mn K-edge with Ca doping indicating a change in the average Mn valence, and a corresponding change in the Mn electronic configuration. We briefly discuss some possible models.

X-ray and simulation studies of water

NASA Astrophysics Data System (ADS)

Nilsson, A.; Schlesinger, D.; G. M. Pettersson, L.

Here we present a picture that combines discussions regarding the thermodynamic anomalies in ambient and supercooled water with recent interpretations of X-ray spectroscopy and scattering data of water. At ambient temperatures most molecules favor a closer packing than tetrahedral, with strongly distorted hydrogen bonds, which allows the quantized librational modes to be excited and contribute to the entropy, but with enthalpically favored tetrahedrally bonded water patches appearing as fluctuations, a competition between entropy and enthalpy. Upon cooling water the amount of molecules participating in tetrahedral structures and the size of the tetrahedral patches increase. The two local structures are connected to the liquid-liquid critical point hypothesis in supercooled water corresponding to high-density liquid (HDL) and low-density liquid (LDL). We demonstrate that the HDL local structure deviates from a tetrahedral coordination not only through a collapse of the 2nd shell but also through severe distortions around the 1st coordination shell.

Temperature dependence of local structural changes around transition metal centers Cr3+ and Mn2+ in RAl3(BO3)4 crystals studied by EMR

NASA Astrophysics Data System (ADS)

Açıkgöz, Muhammed; Rudowicz, Czesław; Gnutek, Paweł

2017-11-01

Theoretical investigations are carried out to determine the temperature dependence of the local structural parameters of Cr3+ and Mn2+ ions doped into RAl3(BO3)4 (RAB, R = Y, Eu, Tm) crystals. The zero-field splitting (ZFS) parameters (ZFSPs) obtained from the spin Hamiltonian (SH) analysis of EMR (EPR) spectra serve for fine-tuning the theoretically predicted ZFSPs obtained using the semi-empirical superposition model (SPM). The SPM analysis enables to determine the local structure changes around Cr3+ and Mn2+ centers in RAB crystals and explain the observed temperature dependence of the ZFSPs. The local monoclinic C2 site symmetry of all Al sites in YAB necessitates consideration of one non-zero monoclinic ZFSP (in the Stevens notation, b21) for Cr3+ ions. However, the experimental second-rank ZFSPs (D =b20 , E = 1 / 3b22) were expressed in a nominal principal axis system. To provide additional insight into low symmetry aspects, the distortions (ligand's distances ΔRi and angular distortions Δθi) have been varied while preserving monoclinic site symmetry, in such way as to obtain the calculated values (D, E) close to the experimental ones, while keeping b21 close to zero. This procedure yields good matching of the calculated ZFSPs and the experimental ones, and enables determination of the corresponding local distortions. The present results may be useful in future studies aimed at technological applications of the Huntite-type borates with the formula RM3(BO3)4. The model parameters determined here may be utilized for ZFSP calculations for Cr3+ and Mn2+ ions at octahedral sites in single-molecule magnets and single-chain magnets.

Local and average structure of Mn- and La-substituted BiFeO{sub 3}

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

Jiang, Bo; Selbach, Sverre M., E-mail: selbach@ntnu.no

2017-06-15

The local and average structure of solid solutions of the multiferroic perovskite BiFeO{sub 3} is investigated by synchrotron X-ray diffraction (XRD) and electron density functional theory (DFT) calculations. The average experimental structure is determined by Rietveld refinement and the local structure by total scattering data analyzed in real space with the pair distribution function (PDF) method. With equal concentrations of La on the Bi site or Mn on the Fe site, La causes larger structural distortions than Mn. Structural models based on DFT relaxed geometry give an improved fit to experimental PDFs compared to models constrained by the space groupmore » symmetry. Berry phase calculations predict a higher ferroelectric polarization than the experimental literature values, reflecting that structural disorder is not captured in either average structure space group models or DFT calculations with artificial long range order imposed by periodic boundary conditions. Only by including point defects in a supercell, here Bi vacancies, can DFT calculations reproduce the literature results on the structure and ferroelectric polarization of Mn-substituted BiFeO{sub 3}. The combination of local and average structure sensitive experimental methods with DFT calculations is useful for illuminating the structure-property-composition relationships in complex functional oxides with local structural distortions. - Graphical abstract: The experimental and simulated partial pair distribution functions (PDF) for BiFeO{sub 3}, BiFe{sub 0.875}Mn{sub 0.125}O{sub 3}, BiFe{sub 0.75}Mn{sub 0.25}O{sub 3} and Bi{sub 0.9}La{sub 0.1}FeO{sub 3}.« less

A new algorithm for distorted fingerprints matching based on normalized fuzzy similarity measure.

PubMed

Chen, Xinjian; Tian, Jie; Yang, Xin

2006-03-01

Coping with nonlinear distortions in fingerprint matching is a challenging task. This paper proposes a novel algorithm, normalized fuzzy similarity measure (NFSM), to deal with the nonlinear distortions. The proposed algorithm has two main steps. First, the template and input fingerprints were aligned. In this process, the local topological structure matching was introduced to improve the robustness of global alignment. Second, the method NFSM was introduced to compute the similarity between the template and input fingerprints. The proposed algorithm was evaluated on fingerprints databases of FVC2004. Experimental results confirm that NFSM is a reliable and effective algorithm for fingerprint matching with nonliner distortions. The algorithm gives considerably higher matching scores compared to conventional matching algorithms for the deformed fingerprints.

New insight into the properties of proton conducting oxides from neutron total scattering

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

Proffen, Thomas E; Kim, Hyunjeong; Malavasi, Lorenzo

In recent years there has been a growing interest in searching for new proton conducting materials that could be successfully used in medium temperature solid oxide fuel cells (SOFC). In particular, proton conducting oxides have been the subject of a massive research activity. Among the most promising oxide the acceptor doped cerates appears to be those most appealing in view of practical applications. A relevant aspect of these materials is the investigation of the local distortion of the structure arising from water incorporation. This kind of study is of great help in defining how the structure changes in order tomore » accommodate the proton which is usually thought to enter the structure in form of hydroxyl group where the oxygen vacancy results from the acceptor doping on the Ce site. Atomistic simulation work confirmed that the preferential location of dopant ions is on the Ce site. To the best of our knowledge the only experimental work addressing the role of dopant and water incorporation on the local structure of V-doped cerates is a X-ray absorption spectroscopy (XAS) work carried out by Longo and coworkers at the Y K-edge. The main conclusion of that work was the observation that Y-doping induces a distortion of the parent BaCe0{sub 3} structure resulting in a significantly distorted Y local environment. However, local structure information derived from XAS study does not provide a direct structural information and depends strongly upon the model used to calcualte theoretical {chi}(k) which is not unique. Moreover, the XAS analysis usually provide significant information only up to the second shell. As a consequence, a more reliable and useful technique to investigate the local arrangement in these proton conducting oxides appears to be the Pair Distribution Function (PDF) analysis derived from total neutron scattering measurements. In the present work we investigated the pure BaCeO{sub 3} and the acceptor doped BaCe{sub 0.90}Y{sub 0.10}O{sub 2.85} compounds. In both cases the samples have been measured at room temperature and after being exposed to dry and wet air (humidification attained through bubbling air in D{sub 2}O). Aim of this work is to look at the effect of Y-doping and water doping on the local structure of the above mentioned samples.« less

Conductivity and local structure in LaNiO3

NASA Astrophysics Data System (ADS)

Fowlie, Jennifer; Gibert, Marta; Tieri, Giulio; Gloter, Alexandre; à+/-Iguez, Jorge; Filippetti, Alessio; Catalano, Sara; Gariglio, Stefano; StéPhan, Odile; Triscone, Jean-Marc

In this study we approach the thickness-dependence of the properties of LaNiO3 films along multiple, complementary avenues: sophisticated ab initio calculations, scanning transmission electron microscopy and electronic transport. Specifically, we find an unexpected maximum in conductivity in films of thickness 6 - 10 unit cells (3 nm) for several series of LaNiO3 films. Ab initio transport based on the detailed crystal structure also reveals a maximum in conductivity at the same thickness. In agreement with the structure obtained from scanning transmission electron microscopy (STEM), our simulated structures reveal that the substrate- and surface-induced distortions lead to three types of local structure (heterointerface, interior-layer, surface). Based on this observation, a 3-element parallel conductor model neatly reproduces the trend of conductivity with thickness. This study addresses the question of how structural distortions at the atomic scale evolve in a thin film under the influence of the substrate and the surface. This topic is key to the understanding of the physics of heterostructures and the design of functional oxides.

Effect of aluminum on the local structure of silicon in zeolites as studied by Si K edge X-ray absorption near-edge fine structure: spectra simulation with a non-muffin tin atomic background.

PubMed

Bugaev, Lusegen A; Bokhoven, Jeroen A van; Khrapko, Valerii V

2009-04-09

Experimental Si K edge X-ray absorption near-edge fine structure (XANES) of zeolite faujasite, mordenite, and beta are interpreted by means of the FEFF8 code, replacing the theoretical atomic background mu(0) by a background that was extracted from an experimental spectrum. To some extent, this diminished the effect of the inaccuracy introduced by the MT potential and accounted for the intrinsic loss of photoelectrons. The agreement of the theoretical and experimental spectra at energies above the white lines enabled us to identify structural distortion around silicon, which occurs with increasing aluminum content. The Si K edge XANES spectra are very sensitive to slight distortions in the silicon coordination. Placing an aluminum atom on a nearest neighboring T site causes a distortion in the silicon tetrahedron, shortening one of the silicon-oxygen bonds relative to the other three.

Absence of metastable states in strained monoatomic cubic crystals.

NASA Astrophysics Data System (ADS)

Aguayo, Aarón; Mehl, Michael L.; de Coss, Romeo

2005-03-01

The Bain path distortion of a metal with an fcc (bcc) ground state toward the bcc (fcc) structure initially requires an increase in energy, but at some point along the Bain path the energy will again decrease until a local minimum is reached. We have studied the tetragonal distortion (Bain path) of monoatomic cubic crystals, using a combination of parametrized tight-binding and first-principles linearized augmented plane wave calculations. We show that this local minimum is unstable with respect to an elastic distortion, except in the rare case that the minimum is at the bcc (fcc) point on the Bain path. This shows that body-centered-tetragonal phases of these materials, which have been seen in epitaxially grown thin films, must be stabilized by the substrate and cannot be freestanding films. This work was partially supported by Consejo Nacional de Ciencia y Tecnolog'ia (CONACYT, M'exico) under Grant No. 43830-F.

Syntheses, Raman spectroscopy and crystal structures of alkali hexa­fluorido­rhenates(IV) revisited

PubMed Central

Louis-Jean, James; Salamat, Ashkan; Pham, Chien Thang; Poineau, Frederic

2018-01-01

The A 2[ReF6] (A = K, Rb and Cs) salts are isotypic and crystallize in the trigonal space group type P m1, adopting the K2[GeF6] structure type. Common to all A 2[ReF6] structures are slightly distorted octa­hedral [ReF6]2− anions with an average Re—F bond length of 1.951 (8) Å. In those salts, symmetry lowering on the local [ReF6]2− anions from Oh (free anion) to D 3d (solid-state structure) occur. The distortions of the [ReF6]2− anions, as observed in their Raman spectra, are correlated to the size of the counter-cations.

Syntheses, Raman spectroscopy and crystal structures of alkali hexafluoridorhenates(IV) revisited

DOE PAGES

Louis-Jean, James; Mariappan Balasekaran, Samundeeswari; Smith, Dean; ...

2018-04-06

The A 2[ReF 6] (A = K, Rb and Cs) salts are isotypic and crystallize in the trigonal space group type Pmore » $$\\bar{3}$$m1, adopting the K 2[GeF 6] structure type. Common to all A 2[ReF 6] structures are slightly distorted octa­hedral [ReF 6] 2- anions with an average Re—F bond length of 1.951 (8) Å. In these salts, symmetry lowering on the local [ReF 6] 2- anions from O h (free anion) to D 3d (solid-state structure) occur. The distortions of the [ReF 6] 2- anions, as observed in their Raman spectra, are correlated to the size of the counter-cations.« less

Scaling of heat transfer augmentation due to mechanical distortions in hypervelocity boundary layers

NASA Astrophysics Data System (ADS)

Flaherty, W.; Austin, J. M.

2013-10-01

We examine the response of hypervelocity boundary layers to global mechanical distortions due to concave surface curvature. Surface heat transfer and visual boundary layer thickness data are obtained for a suite of models with different concave surface geometries. Results are compared to predictions using existing approximate methods. Near the leading edge, good agreement is observed, but at larger pressure gradients, predictions diverge significantly from the experimental data. Up to a factor of five underprediction is reported in regions with greatest distortion. Curve fits to the experimental data are compared with surface equations. We demonstrate that reasonable estimates of the laminar heat flux augmentation may be obtained as a function of the local turning angle for all model geometries, even at the conditions of greatest distortion. This scaling may be explained by the application of Lees similarity. As a means of introducing additional local distortions, vortex generators are used to impose streamwise structures into the boundary layer. The response of the large scale vortices to an adverse pressure gradient is investigated. Surface streak evolution is visualized over the different surface geometries using fast response pressure sensitive paint. For a flat plate baseline case, heat transfer augmentation at similar levels to turbulent flow is measured. For the concave geometries, increases in heat transfer by factors up to 2.6 are measured over the laminar values. The scaling of heat transfer with turning angle that is identified for the laminar boundary layer response is found to be robust even in the presence of the imposed vortex structures.

Atomic-Scale Fingerprint of Mn Dopant at the Surface of Sr3(Ru1−xMnx)2O7

PubMed Central

Li, Guorong; Li, Qing; Pan, Minghu; Hu, Biao; Chen, Chen; Teng, Jing; Diao, Zhenyu; Zhang, Jiandi; Jin, Rongying; Plummer, E. W.

2013-01-01

Chemical doping in materials is known to give rise to emergent phenomena. These phenomena are extremely difficult to predict a priori, because electron-electron interactions are entangled with local environment of assembled atoms. Scanning tunneling microscopy and low energy electron diffraction are combined to investigate how the local electronic structure is correlated with lattice distortion on the surface of Sr3(Ru1−xMnx)2O7, which has double-layer building blocks formed by (Ru/Mn)O6 octahedra with rotational distortion. The presence of doping-dependent tilt distortion of (Ru/Mn)O6 octahedra at the surface results in a C2v broken symmetry in contrast with the bulk C4v counterpart. It also enables us to observe two Mn sites associated with the octahedral rotation in the bulk through the “chirality” of local electronic density of states surrounding Mn, which is randomly distributed. These results serve as fingerprint of chemical doping on the atomic scale. PMID:24108411

Controlling octahedral rotations in a perovskite via strain doping

DOE PAGES

Herklotz, Andreas; Biegalski, Michael D.; Lee, Ho Nyung; ...

2016-05-24

The perovskite unit cell is the fundamental building block of many functional materials. The manipulation of this crystal structure is known to be of central importance to controlling many technologically promising phenomena related to superconductivity, multiferroicity, mangetoresistivity, and photovoltaics. The broad range of properties that this structure can exhibit is in part due to the centrally coordinated octahedra bond flexibility, which allows for a multitude of distortions from the ideal highly symmetric structure. However, continuous and fine manipulation of these distortions has never been possible. Here, we show that controlled insertion of He atoms into an epitaxial perovskite film canmore » be used to finely tune the lattice symmetry by modifying the local distortions, i.e., octahedral bonding angle and length. Orthorhombic SrRuO 3 films coherently grown on SrTiO 3 substrates are used as a model system. Implanted He atoms are confirmed to induce out-of-plane strain, which provides the ability to controllably shift the bulk-like orthorhombically distorted phase to a tetragonal structure by shifting the oxygen octahedra rotation pattern. Lastly, these results demonstrate that He implantation offers an entirely new pathway to strain engineering of perovskite-based complex oxide thin films, useful for creating new functionalities or properties in perovskite materials.« less

Focal theoretical problems in modulated and martensitic transformations in alloys and perovskites

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

Krumhansl, J.A.

Fundamental understanding of the microscopic physic of displacive transformations requires insight into the most remarkable and fascinating feature common to so many of the transformations; the formation of local distortive structures, modulations and more general patterns at the mesoscopic scale, far larger than atomic spacings, much smaller than typical specimen size. These have been extensively studied by metallurgists for some time; but also, they are are manifest in ferroelectrics, in such phenomena as the blue phases'' in chloesteric liquid crystals, and in turbulence. This commonality in such a wide range of materials challenges us to achieve a basic understanding ofmore » the physics of why such local, persistent mesostructures appear. In order to address some of the bigger questions -- microscopics of nucleation and growth, mesoscopic and transitional (precursor) structures, and properties of transformed materials -- we began addressing the limitations of traditional methods for describing the thermodynamics and (elastic) distortions of displacive transformations. Conventional phonon descriptions and linear elasticity (and their contribution of the free energy) are obviously limited to very small distortions and are intrinsically incapable of describing the larger, topology changing displacements that are of essence here.« less

Orbital ordering-driven ferromagnetism in LaCoO3 nanowires

NASA Astrophysics Data System (ADS)

Wang, Yang; Fan, Hong Jin

2010-09-01

The structure and magnetic properties of LaCoO3 nanowires are investigated as a function of the diameter in the temperature range of 5-300 K. Ferromagnetism below 85 K is observed in these nanowires, in agreement with the recent observations in LaCoO3 epitaxial thin films and nanoparticles. With the diameter of nanowires decreasing, the unit-cell volume increases, while both the global and local structural distortions lessen, accompanied by the gradual enhancement of ferromagnetism. The structure analysis reveals that LaCoO3 nanowires exhibit a monoclinic distorted structure with I2/a space group in the entire investigated temperature range. Different from bulks, there is no clear spin-state transition occurring with temperature in LaCoO3 nanowires. There exists a noticeable Jahn-Teller (JT) distortion in the nanowires even at the lowest temperature, namely, orbital-ordered JT active Co3+ ions with intermediate-spin (IS) state persist at low temperatures, which is not observed in bulk LaCoO3. These results indicate that the ferromagnetism in the nanowires is driven by the orbital ordering of IS Co3+.

Canonical decomposition of magnetotelluric responses: Experiment on 1D anisotropic structures

NASA Astrophysics Data System (ADS)

Guo, Ze-qiu; Wei, Wen-bo; Ye, Gao-feng; Jin, Sheng; Jing, Jian-en

2015-08-01

Horizontal electrical heterogeneity of subsurface earth is mostly originated from structural complexity and electrical anisotropy, and local near-surface electrical heterogeneity will severely distort regional electromagnetic responses. Conventional distortion analyses for magnetotelluric soundings are primarily physical decomposition methods with respect to isotropic models, which mostly presume that the geoelectric distribution of geological structures is of local and regional patterns represented by 3D/2D models. Due to the widespread anisotropy of earth media, the confusion between 1D anisotropic responses and 2D isotropic responses, and the defects of physical decomposition methods, we propose to conduct modeling experiments with canonical decomposition in terms of 1D layered anisotropic models, and the method is one of the mathematical decomposition methods based on eigenstate analyses differentiated from distortion analyses, which can be used to recover electrical information such as strike directions, and maximum and minimum conductivity. We tested this method with numerical simulation experiments on several 1D synthetic models, which turned out that canonical decomposition is quite effective to reveal geological anisotropic information. Finally, for the background of anisotropy from previous study by geological and seismological methods, canonical decomposition is applied to real data acquired in North China Craton for 1D anisotropy analyses, and the result shows that, with effective modeling and cautious interpretation, canonical decomposition could be another good method to detect anisotropy of geological media.

Nano-optical functionality based on local photoisomerization in photochromic single crystal

NASA Astrophysics Data System (ADS)

Nakagomi, Ryo; Uchiyama, Kazuharu; Kubota, Satoru; Hatano, Eri; Uchida, Kingo; Naruse, Makoto; Hori, Hirokazu

2018-01-01

Towards the construction of functional devices and systems using optical near-field processes, we demonstrate the multivalent features in the path-branching phenomena in a photochromic single crystal observed in optical phase change between colorless (1o) and blue-colored (1c) phases that transmits in subwavelength scale over a macroscopic spatial range associated with local mechanical distortions induced. To observe the near-field optical processes of transmission path branching, we have developed a top-to-bottom double-probe scanning near-field optical microscope capable of nanometer-scale correlation measurements by two individually position-controlled probes that face each other sandwiching the photochromic material. We have experimentally confirmed that a local near-field optical excitation applied to one side of the photochromic crystal by a probe tip resulted in characteristic structures of subwavelength scale around 100 nm or less that are observed by the other probe tip located on the opposite side. The structures are different from those resulting from far-field excitations that are quantitively evaluated by autocorrelations. The results suggest that the mechanical distortion caused by the local phase change in the photochromic crystal suppresses the phase change of the neighboring molecules. This new type of optical-near-field-induced local photoisomerization has the potential to allow the construction of functional devices with multivalent properties for natural intelligence.

Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images.

PubMed

Yothers, Mitchell P; Browder, Aaron E; Bumm, Lloyd A

2017-01-01

We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform. Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional real-space image analyses are now possible with these corrected images. Using graphite(0001) as a model system, we show lattice fitting to the corrected image, averaged unit cell images, and symmetry-averaged unit cell images. Statistical analysis of the distribution of the image features around their best-fit lattice sites measures the aggregate noise in the image, which can be expressed as feature confidence ellipsoids.

Real-space post-processing correction of thermal drift and piezoelectric actuator nonlinearities in scanning tunneling microscope images

NASA Astrophysics Data System (ADS)

Yothers, Mitchell P.; Browder, Aaron E.; Bumm, Lloyd A.

2017-01-01

We have developed a real-space method to correct distortion due to thermal drift and piezoelectric actuator nonlinearities on scanning tunneling microscope images using Matlab. The method uses the known structures typically present in high-resolution atomic and molecularly resolved images as an internal standard. Each image feature (atom or molecule) is first identified in the image. The locations of each feature's nearest neighbors are used to measure the local distortion at that location. The local distortion map across the image is simultaneously fit to our distortion model, which includes thermal drift in addition to piezoelectric actuator hysteresis and creep. The image coordinates of the features and image pixels are corrected using an inverse transform from the distortion model. We call this technique the thermal-drift, hysteresis, and creep transform. Performing the correction in real space allows defects, domain boundaries, and step edges to be excluded with a spatial mask. Additional real-space image analyses are now possible with these corrected images. Using graphite(0001) as a model system, we show lattice fitting to the corrected image, averaged unit cell images, and symmetry-averaged unit cell images. Statistical analysis of the distribution of the image features around their best-fit lattice sites measures the aggregate noise in the image, which can be expressed as feature confidence ellipsoids.

Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy

DOE PAGES

Zhang, F. X.; Zhao, Shijun; Jin, Ke; ...

2017-05-19

Multi-element solid solution alloys are intrinsically disordered on the atomic scale, and many of their advanced properties originate from the unique local structural characteristics. We measured the local structure of a NiCoCr solid solution alloy with X-ray/neutron total scattering and extended X-ray absorption fine structure (EXAFS) techniques. The atomic pair distribution function analysis (PDF) did not exhibit distinct structural distortion. But, EXAFS analysis suggested that the Cr atoms are favorably bonded with Ni and Co in the solid solution alloys. This short-range order (SRO) plays a role in the distinct low values of electrical and thermal conductivities in Ni-based solidmore » solution alloys when Cr is incorporated. Both the long-range and local structures of the NiCoCr alloy upon Ni ion irradiation were studied and an irradiation-induced enhancement of SRO was found.« less

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

Petkov, Valeri; Hessel, Colin M.; Ovtchinnikoff, Justine

High-energy synchrotron X-ray diffraction coupled to atomic pair distribution function analysis and computer simulations is used to determine the atomic-scale structure of silicon (Si) nanoparticles obtained by two different synthetic routes. Results show that Si nanoparticles may have significant structural differences depending on the synthesis route and surface chemistry. In this case, one method produced Si nanoparticles that are highly crystalline but surface oxidized, whereas a different method yields organic ligand-passivated nanoparticles without surface oxide but that are structurally distorted at the atomic scale. Particular structural features of the oxide-free Si nanoparticles such as average first coordination numbers, length ofmore » structural coherence, and degree of local distortions are compared to their optical properties such as photoluminescence emission energy, quantum yield, and Raman spectra. A clear structure–properties correlation is observed indicating that the former may need to be taken into account when considering the latter.« less

Theoretical study of the local structures and the EPR parameters for RLNKB glasses with VO2+ and Cu2+ dopants

NASA Astrophysics Data System (ADS)

Ding, Chang-Chun; Wu, Shao-Yi; Wu, Li-Na; Zhang, Li-Juan; Peng, Li; Wu, Ming-He; Teng, Bao-Hua

2018-02-01

The electron paramagnetic resonance (EPR) parameters and local structures for impurities VO2+ and Cu2+ in RO-Li2O-Na2O-K2O-B2O3 (RLNKB; R = Zn, Mg, Sr and Ba) glasses are theoretically investigated by using the perturbation formulas of the EPR parameters for tetragonally compressed octahedral 3d1 and tetragonally elongated octahedral 3d9 clusters, respectively. The VO2+ and Cu2+ dopants are found to undergo the tetragonal compression (characterized by the negative relative distortion ratios ρ ≈ -3%, -0.98%, -1% and -0.8% for R = Zn, Mg, Sr and Ba) and elongation (characterized by the positive relative distortion ratios ρ ≈ 29%, 17%, 16% and 28%), respectively, due to the Jahn-Teller effect. Both dopants show similar overall decreasing trends of cubic field parameter Dq and covalency factor N with decreasing electronegativity of alkali earth cation R. The conventional optical basicities Λth and local optical basicities Λloc are calculated for both systems, and the local Λloc are higher for Cu2+ than for VO2+ in the same RLNKB glass, despite the opposite relationship for the conventional Λth. This point is supported by the weaker covalency or stronger ionicity for Cu2+ than VO2+ in the same RLNKB system, characterized by the larger N in the former. The above comparative analysis on the spectral and local structural properties would be helpful to understand structures and spectroscopic properties for the similar oxide glasses with transition-metal dopants of complementary electronic configurations.

Orbital effects in cobaltites by neutron scattering

NASA Astrophysics Data System (ADS)

Louca, Despina

2005-03-01

The orbital degree of freedom can play a central role in the physics of transition metal perovskite oxides because of its intricate coupling with other degrees of freedom such as spin, charge and lattice. In this talk the case of La1-xSrxCoO3 will be presented. Using elastic and inelastic neutron scattering, we investigated the thermal evolution of the local atomic structure and lattice dynamics in the pure sample and with the addition of charge carriers as the system crosses over from a paramagnetic insulator to a ferromagnetic metal. In LaCoO3, the thermal activation of the Co ions from a nonmagnetic ground state to an intermediate spin state gives rise to orbital degeneracy. This leads to Jahn-Teller distortions that are dynamical in nature. Doping stabilizes the intermediate spin configuration of the Co ions in the paramagnetic insulating phase. Evidence for local static Jahn-Teller distortions is observed but without long-range ordering. The size of the JT lattice is proportional to the amount of charge. However, with cooling to the metallic phase, static JT distortions disappear for x <= 30 %, the percolation limit. This coincides with narrowing of two modes at φ=22,nd,4,eV in the phonon spectrum in which we argue is due to localized dynamical JT fluctuations^1. The implications of the orbital effects to the structural and magnetic properties will be discussed. ^1D. Louca and J. L. Sarrao, Phys. Rev. Lett. 91, 155501 (2003).

Multiple shadows from distorted static black holes

NASA Astrophysics Data System (ADS)

Grover, Jai; Kunz, Jutta; Nedkova, Petya; Wittig, Alexander; Yazadjiev, Stoytcho

2018-04-01

We study the local shadow of the Schwarzschild black hole with a quadrupole distortion and the influence of the external gravitational field on the photon dynamics. The external matter sources modify the light ring structure and lead to the appearance of multiple shadow images. In the case of negative quadrupole moments we identify the most prominent mechanism causing multiple shadow formation. Furthermore, we obtain a condition under which this mechanism can be realized. This condition depends on the quadrupole moment, but also on the position of the observer and the celestial sphere.

Formation, stability and crystal structure of mullite-type Al{sub 6−x}B{sub x}O{sub 9}

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

Hoffmann, K., E-mail: Kristin.Hoffmann@uni-bremen.de; Institut für Anorganische Chemie und Kristallographie, FB02, Leobener Straße/NW2, Universität Bremen, D-28359 Bremen; Hooper, T.J.N.

2016-11-15

Mullite-type Al{sub 6−x}B{sub x}O{sub 9} compounds were studied by means of powder diffraction and spectroscopic methods. The backbones of this structure are chains of edge-connected AlO{sub 6} octahedra crosslinked by AlO- and BO-polyhedra. Rietveld refinements show that the a and b lattice parameters can be well resolved, thus representing an orthorhombic metric. A continuous decrease of the lattice parameters most pronounced in c-direction indicates a solid solution for Al{sub 6−x}B{sub x}O{sub 9} with 1.09≤x≤2. A preference of boron in 3-fold coordination is confirmed by {sup 11}B MAS NMR spectroscopy and Fourier calculations based on neutron diffraction data collected at 4more » K. Distance Least Squares modeling was performed to simulate a local geometry avoiding long B-O distances linking two octahedral chains by planar BO{sub 3} groups yielding split positions for the oxygen atoms and a strong distortion in the octahedral chains. The lattice thermal expansion was calculated using the Grüneisen first-order equation of state Debye-Einstein-Anharmonicity model. - Graphical abstract: Local distortion induced by boron linking the octahedral chains. - Highlights: • Decreasing lattice parameters indicate a solid solution for Al{sub 6−x}B{sub x}O{sub 9} (1.09≤x≤2). • B-atoms induce a local distortion of neighboring AlO{sub 6} octahedra. • A preference of boron in BO{sub 3} coordination is confirmed by {sup 11}B MAS NMR spectroscopy. • An optimized structural model for Al{sub 6−x}B{sub x}O{sub 9} is presented.« less

Lattice-cell orientation disorder in complex spinel oxides

DOE PAGES

Chen, Yan; Cheng, Yongqiang; Li, Juchuan; ...

2016-11-07

Transition metal (TM) substitution has been widely applied to change complex oxides crystal structures to create high energy density electrodes materials in high performance rechargeable lithium-ion batteries. The complex local structure in the oxides imparted by the TM arrangement often impacts their electrochemical behaviors by influencing the diffusion and intercalation of lithium. Here, a major discrepancy is demonstrated between the global and local structures of the promising high energy density and high voltage LiNi 0.5Mn 1.5O 4 spinel cathode material that contradicts the existing structural models. A new single-phase lattice-cell orientation disorder model is proposed as the mechanism for themore » local ordering that explains how the inhomogeneous local distortions and the coherent connection give rise to the global structure in the complex oxide. As a result, the single-phase model is consistent with the electrochemical behavior observation of the materials.« less

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

Chen, Yan; Cheng, Yongqiang; Li, Juchuan

Transition metal (TM) substitution has been widely applied to change complex oxides crystal structures to create high energy density electrodes materials in high performance rechargeable lithium-ion batteries. The complex local structure in the oxides imparted by the TM arrangement often impacts their electrochemical behaviors by influencing the diffusion and intercalation of lithium. Here, a major discrepancy is demonstrated between the global and local structures of the promising high energy density and high voltage LiNi 0.5Mn 1.5O 4 spinel cathode material that contradicts the existing structural models. A new single-phase lattice-cell orientation disorder model is proposed as the mechanism for themore » local ordering that explains how the inhomogeneous local distortions and the coherent connection give rise to the global structure in the complex oxide. As a result, the single-phase model is consistent with the electrochemical behavior observation of the materials.« less

Iodine Incorporation in Calcite: Insights from Computational and Experimental Study

NASA Astrophysics Data System (ADS)

Feng, X.; Redfern, S. A. T.

2016-12-01

The incorporation of iodine into calcite is important both in the context of radioactive waste disposal (carbonates seem to be the principal host for iodine at the Hnaford site) as well as in paleoproxy methods applied in paleo-oceanography, where iodine content has been proposed as a proxy for fO2. Here, we report on studies of iodine incorporation into calcite carried out by a combination of earlier X-Ray absorption spectroscopy, Raman spectroscopy, X-Ray diffraction and new ab initio DFT calculations (using VASP). Our results show that iodine is principally incorporated into the calcite lattice as IO3, replacing carbon in the carbonate group. The much larger size of iodine, and different outer shell electronic configuration, leads to a distortion of the calcite structure locally. Our DFT results show that the adjacent layers of CO3 groups are significantly distorted, over a length scale of around 0.5 nm, and that this distortion leads to a slight increase in enthalpy associated with the iodine point defect. The relationship to the distorted structure of calcite II is considered, and the role of iodine as an agent of "internal pressure" will be discussed.

Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy

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

Zhang, Fuxiang; Tong, Yang; Jin, Ke

In order to study chemical complexity-induced lattice distortion in high-entropy alloys, the static Debye–Waller (D-W) factor of NiCoFeMnCr solid solution alloy is measured with low temperature neutron diffraction, ambient X-ray diffraction, and total scattering methods. Here, the static atomic displacement parameter of the multi-element component alloy at 0 K is 0.035–0.041 Å, which is obvious larger than that of element Ni (~0 Å). The atomic pair distance between individual atoms in the alloy investigated with extended X-ray absorption fine structure (EXAFS) measurements indicates that Mn has a slightly larger bond distance (~0.4%) with neighbor atoms than that of others.

Chemical complexity induced local structural distortion in NiCoFeMnCr high-entropy alloy

DOE PAGES

Zhang, Fuxiang; Tong, Yang; Jin, Ke; ...

2018-06-16

In order to study chemical complexity-induced lattice distortion in high-entropy alloys, the static Debye–Waller (D-W) factor of NiCoFeMnCr solid solution alloy is measured with low temperature neutron diffraction, ambient X-ray diffraction, and total scattering methods. Here, the static atomic displacement parameter of the multi-element component alloy at 0 K is 0.035–0.041 Å, which is obvious larger than that of element Ni (~0 Å). The atomic pair distance between individual atoms in the alloy investigated with extended X-ray absorption fine structure (EXAFS) measurements indicates that Mn has a slightly larger bond distance (~0.4%) with neighbor atoms than that of others.

Image Quality Assessment Based on Local Linear Information and Distortion-Specific Compensation.

PubMed

Wang, Hanli; Fu, Jie; Lin, Weisi; Hu, Sudeng; Kuo, C-C Jay; Zuo, Lingxuan

2016-12-14

Image Quality Assessment (IQA) is a fundamental yet constantly developing task for computer vision and image processing. Most IQA evaluation mechanisms are based on the pertinence of subjective and objective estimation. Each image distortion type has its own property correlated with human perception. However, this intrinsic property may not be fully exploited by existing IQA methods. In this paper, we make two main contributions to the IQA field. First, a novel IQA method is developed based on a local linear model that examines the distortion between the reference and the distorted images for better alignment with human visual experience. Second, a distortion-specific compensation strategy is proposed to offset the negative effect on IQA modeling caused by different image distortion types. These score offsets are learned from several known distortion types. Furthermore, for an image with an unknown distortion type, a Convolutional Neural Network (CNN) based method is proposed to compute the score offset automatically. Finally, an integrated IQA metric is proposed by combining the aforementioned two ideas. Extensive experiments are performed to verify the proposed IQA metric, which demonstrate that the local linear model is useful in human perception modeling, especially for individual image distortion, and the overall IQA method outperforms several state-of-the-art IQA approaches.

Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction

DOE PAGES

Tong, Yang; Jin, Ke; Bei, Hongbin; ...

2018-05-26

Severe lattice distortion is presumptively considered as a core effect of high-entropy alloys, but quantitative measurements are still missing. Here, we demonstrate that the lattice distortion in high-entropy alloys can be quantitatively analyzed based on pair distribution function obtained from synchrotron X-ray diffraction. By applying this method to equiatomic NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys, we found that the local lattice distortion in the NiCoCr (0.23%) and FeCoNiCrMn (0.24%) alloys are comparable while negligible in the FeCoNiCr alloy (0.04%). Furthermore, the origin of local lattice distortion in the NiCoCr and FeCoNiCrMn concentrated alloys was discussed.

Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction

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

Tong, Yang; Jin, Ke; Bei, Hongbin

Severe lattice distortion is presumptively considered as a core effect of high-entropy alloys, but quantitative measurements are still missing. Here, we demonstrate that the lattice distortion in high-entropy alloys can be quantitatively analyzed based on pair distribution function obtained from synchrotron X-ray diffraction. By applying this method to equiatomic NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys, we found that the local lattice distortion in the NiCoCr (0.23%) and FeCoNiCrMn (0.24%) alloys are comparable while negligible in the FeCoNiCr alloy (0.04%). Furthermore, the origin of local lattice distortion in the NiCoCr and FeCoNiCrMn concentrated alloys was discussed.

Local order study of YFe 2D x (0⩽ x⩽3.5) compounds by X-ray absorption and Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Paul-Boncour, V.; Wiesinger, G.; Reichl, Ch.; Latroche, M.; Percheron-Guégan, A.; Cortes, R.

2001-12-01

The local order in YFe 2D x deuterides has been characterized by EXAFS and 57Fe Mössbauer spectroscopy. For all the deuterides several Fe sites and a large distribution of Fe-Fe distances are observed. The Y-Fe and Y-Y distances are close to those calculated for a cubic C15 type structure, but with significant static disorder. These large distance distributions are related to the influence of hydrogen atoms which induce local distortions of the interstitial sites with a displacement of Y and Fe atoms. However, the bulk and mean local magnetic properties remain sensitive to the long range order structure of the deuterides.

A global/local analysis method for treating details in structural design

NASA Technical Reports Server (NTRS)

Aminpour, Mohammad A.; Mccleary, Susan L.; Ransom, Jonathan B.

1993-01-01

A method for analyzing global/local behavior of plate and shell structures is described. In this approach, a detailed finite element model of the local region is incorporated within a coarser global finite element model. The local model need not be nodally compatible (i.e., need not have a one-to-one nodal correspondence) with the global model at their common boundary; therefore, the two models may be constructed independently. The nodal incompatibility of the models is accounted for by introducing appropriate constraint conditions into the potential energy in a hybrid variational formulation. The primary advantage of this method is that the need for transition modeling between global and local models is eliminated. Eliminating transition modeling has two benefits. First, modeling efforts are reduced since tedious and complex transitioning need not be performed. Second, errors due to the mesh distortion, often unavoidable in mesh transitioning, are minimized by avoiding distorted elements beyond what is needed to represent the geometry of the component. The method is applied reduced to a plate loaded in tension and transverse bending. The plate has a central hole, and various hole sixes and shapes are studied. The method is also applied to a composite laminated fuselage panel with a crack emanating from a window in the panel. While this method is applied herein to global/local problems, it is also applicable to the coupled analysis of independently modeled components as well as adaptive refinement.

Structural deformation measurement via efficient tensor polynomial calibrated electro-active glass targets

NASA Astrophysics Data System (ADS)

Gugg, Christoph; Harker, Matthew; O'Leary, Paul

2013-03-01

This paper describes the physical setup and mathematical modelling of a device for the measurement of structural deformations over large scales, e.g., a mining shaft. Image processing techniques are used to determine the deformation by measuring the position of a target relative to a reference laser beam. A particular novelty is the incorporation of electro-active glass; the polymer dispersion liquid crystal shutters enable the simultaneous calibration of any number of consecutive measurement units without manual intervention, i.e., the process is fully automatic. It is necessary to compensate for optical distortion if high accuracy is to be achieved in a compact hardware design where lenses with short focal lengths are used. Wide-angle lenses exhibit significant distortion, which are typically characterized using Zernike polynomials. Radial distortion models assume that the lens is rotationally symmetric; such models are insufficient in the application at hand. This paper presents a new coordinate mapping procedure based on a tensor product of discrete orthogonal polynomials. Both lens distortion and the projection are compensated by a single linear transformation. Once calibrated, to acquire the measurement data, it is necessary to localize a single laser spot in the image. For this purpose, complete interpolation and rectification of the image is not required; hence, we have developed a new hierarchical approach based on a quad-tree subdivision. Cross-validation tests verify the validity, demonstrating that the proposed method accurately models both the optical distortion as well as the projection. The achievable accuracy is e <= +/-0.01 [mm] in a field of view of 150 [mm] x 150 [mm] at a distance of the laser source of 120 [m]. Finally, a Kolmogorov Smirnov test shows that the error distribution in localizing a laser spot is Gaussian. Consequently, due to the linearity of the proposed method, this also applies for the algorithm's output. Therefore, first-order covariance propagation provides an accurate estimate of the measurement uncertainty, which is essential for any measurement device.

Structural, electronic, and vibrational properties of high-density amorphous silicon: a first-principles molecular-dynamics study.

PubMed

Morishita, Tetsuya

2009-05-21

We report a first-principles study of the structural, electronic, and dynamical properties of high-density amorphous (HDA) silicon, which was found to be formed by pressurizing low-density amorphous (LDA) silicon (a normal amorphous Si) [T. Morishita, Phys. Rev. Lett. 93, 055503 (2004); P. F. McMillan, M. Wilson, D. Daisenberger, and D. Machon, Nature Mater. 4, 680 (2005)]. Striking structural differences between HDA and LDA are revealed. The LDA structure holds a tetrahedral network, while the HDA structure contains a highly distorted tetrahedral network. The fifth neighboring atom in HDA tends to be located at an interstitial position of a distorted tetrahedron composed of the first four neighboring atoms. Consequently, the coordination number of HDA is calculated to be approximately 5 unlike that of LDA. The electronic density of state (EDOS) shows that HDA is metallic, which is consistent with a recent experimental measurement of the electronic resistance of HDA Si. We find from local EDOS that highly distorted tetrahedral configurations enhance the metallic nature of HDA. The vibrational density of state (VDOS) also reflects the structural differences between HDA and LDA. Some of the characteristic vibrational modes of LDA are dematerialized in HDA, indicating the degradation of covalent bonds. The overall profile of the VDOS for HDA is found to be an intermediate between that for LDA and liquid Si under pressure (high-density liquid Si).

The ambient stress field in the continental margin around the Korean Peninsula and Japanese islands

NASA Astrophysics Data System (ADS)

Lee, J.; Hong, T. K.; Chang, C.

2016-12-01

The ambient stress field is mainly influenced by regional tectonics. The stress field composition is crucial information for seismic hazard assessment. The Korean Peninsula, Japanese Islands and East Sea comprise the eastern margin of the Eurasian plate. The regions are surrounded by the Okhotsk, Pacific, and Philippine Sea plates. We investigate the regional stress field around the Korean Peninsula and Japanese islands using the focal mechanism solutions of regional earthquakes. Complex lateral and vertical variations of regional crustal stress fields are observed around a continental margin. The dominant compression directions are ENE-WSW around the Korean Peninsula and eastern China, E-W in the central East Sea and northern and southern Japan, NW-SE in the central Japan, and N-S around the northern Nankai trough. The horizontal compression directions are observed to be different by fault type, suggesting structure-dependent stress field distortion. The regional stress field change by depth and location, suggesting that the compression and tension stress may alternate in local region. The stress field and structures affect mutually, causing stress field distortion and reactivation of paleo-structures. These observation may be useful for understanding of local stress-field perturbation for seismic hazard mitigation of the region.

Geometry of electromechanically active structures in Gadolinium - doped Cerium oxides

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

Li, Yuanyuan; Zacharowicz, Renee; Frenkel, Anatoly I., E-mail: igor.lubomirsky@weizmann.ac.il, E-mail: anatoly.frenkel@yu.edu

2016-05-15

Local distortions from average structure are important in many functional materials, such as electrostrictors or piezoelectrics, and contain clues about their mechanism of work. However, the geometric attributes of these distortions are exceedingly difficult to measure, leading to a gap in knowledge regarding their roles in electromechanical response. This task is particularly challenging in the case of recently reported non-classical electrostriction in Cerium-Gadolinium oxides (CGO), where only a small population of Ce-O bonds that are located near oxygen ion vacancies responds to external electric field. We used high-energy resolution fluorescence detection (HERFD) technique to collect X-ray absorption spectra in CGOmore » in situ, with and without an external electric field, coupled with theoretical modeling to characterize three-dimensional geometry of electromechanically active units.« less

Anisotropic polaron localization and spontaneous symmetry breaking: Comparison of cation-site acceptors in GaN and ZnO

NASA Astrophysics Data System (ADS)

Sun, Y. Y.; Abtew, Tesfaye A.; Zhang, Peihong; Zhang, S. B.

2014-10-01

The behavior of cation substitutional hole doping in GaN and ZnO is investigated using hybrid density functional calculations. Our results reveal that Mg substitution for Ga (MgGa) in GaN can assume three different configurations. Two of the configurations are characterized by the formation of defect-bound small polaron (i.e., a large structural distortion accompanied by hole localization on one of the neighboring N atoms). The third one has a relatively small but significant distortion that is characterized by highly anisotropic polaron localization. In this third configuration, MgGa exhibits both effective-mass-like and noneffective-mass-like characters. In contrast, a similar defect in ZnO, LiZn, cannot sustain the anisotropic polaron in the hybrid functional calculation, but undergoes spontaneous breaking of a mirror symmetry through a mechanism driven by the hole localization. Finally, using NaZn in ZnO as an example, we show that the deep acceptor levels of the small-polaron defects could be made shallower by applying compressive strain to the material.

Nanoscopic imaging of thick heterogeneous soft-matter structures in aqueous solution

PubMed Central

Bartsch, Tobias F.; Kochanczyk, Martin D.; Lissek, Emanuel N.; Lange, Janina R.; Florin, Ernst-Ludwig

2016-01-01

Precise nanometre-scale imaging of soft structures at room temperature poses a major challenge to any type of microscopy because fast thermal fluctuations lead to significant motion blur if the position of the structure is measured with insufficient bandwidth. Moreover, precise localization is also affected by optical heterogeneities, which lead to deformations in the imaged local geometry, the severity depending on the sample and its thickness. Here we introduce quantitative thermal noise imaging, a three-dimensional scanning probe technique, as a method for imaging soft, optically heterogeneous and porous matter with submicroscopic spatial resolution in aqueous solution. By imaging both individual microtubules and collagen fibrils in a network, we demonstrate that structures can be localized with a precision of ∼10 nm and that their local dynamics can be quantified with 50 kHz bandwidth and subnanometre amplitudes. Furthermore, we show how image distortions caused by optically dense structures can be corrected for. PMID:27596919

A design strategy for the use of vortex generators to manage inlet-engine distortion using computational fluid dynamics

NASA Technical Reports Server (NTRS)

Anderson, Bernhard H.; Levy, Ralph

1991-01-01

A reduced Navier-Stokes solution technique was successfully used to design vortex generator installations for the purpose of minimizing engine face distortion by restructuring the development of secondary flow that is induced in typical 3-D curved inlet ducts. The results indicate that there exists an optimum axial location for this installation of corotating vortex generators, and within this configuration, there exists a maximum spacing between generator blades above which the engine face distortion increases rapidly. Installed vortex generator performance, as measured by engine face circumferential distortion descriptors, is sensitive to Reynolds number and thereby the generator scale, i.e., the ratio of generator blade height to local boundary layer thickness. Installations of corotating vortex generators work well in terms of minimizing engine face distortion within a limited range of generator scales. Hence, the design of vortex generator installations is a point design, and all other conditions are off design. In general, the loss levels associated with a properly designed vortex generator installation are very small; thus, they represent a very good method to manage engine face distortion. This study also showed that the vortex strength, generator scale, and secondary flow field structure have a complicated and interrelated influence over engine face distortion, over and above the influence of the initial arrangement of generators.

Stress fields and energy of disclination-type defects in zones of localized elastic distortions

NASA Astrophysics Data System (ADS)

Sukhanov, Ivan I.; Tyumentsev, Alexander N.; Ditenberg, Ivan A.

2016-11-01

This paper studies theoretically the elastically deformed state and analyzes deformation mechanisms in nanocrystals in the zones of localized elastic distortions and related disclination-type defects, such as dipole, quadrupole and multipole of partial disclinations. Significant differences in the energies of quadrupole and multipole configurations in comparison with nanodipole are revealed. The mechanism of deformation localization in the field of elastic distortions is proposed, which is a quasi-periodic sequence of formation and relaxation of various disclination ensembles with a periodic change in the energy of the defect.

Oceanic Loading and Local Distortions at the Baksan, Russia, and Gran Sasso, Italy, Strain Stations

NASA Astrophysics Data System (ADS)

Milyukov, V. K.; Amoruso, A.; Crescentini, L.; Mironov, A. P.; Myasnikov, A. V.; Lagutkina, A. V.

2018-03-01

Reliable use of strain data in geophysical studies requires their preliminary correction for ocean loading and various local distortions. These effects, in turn, can be estimated from the tidal records which are contributed by solid and oceanic loading. In this work, we estimate the oceanic tidal loading at two European strain stations (Baksan, Russia, and Gran Sasso, Italy) by analyzing the results obtained with the different Earth and ocean models. The influence of local distortions on the strain measurements at the two stations is estimated.

How amide hydrogens exchange in native proteins.

PubMed

Persson, Filip; Halle, Bertil

2015-08-18

Amide hydrogen exchange (HX) is widely used in protein biophysics even though our ignorance about the HX mechanism makes data interpretation imprecise. Notably, the open exchange-competent conformational state has not been identified. Based on analysis of an ultralong molecular dynamics trajectory of the protein BPTI, we propose that the open (O) states for amides that exchange by subglobal fluctuations are locally distorted conformations with two water molecules directly coordinated to the N-H group. The HX protection factors computed from the relative O-state populations agree well with experiment. The O states of different amides show little or no temporal correlation, even if adjacent residues unfold cooperatively. The mean residence time of the O state is ∼100 ps for all examined amides, so the large variation in measured HX rate must be attributed to the opening frequency. A few amides gain solvent access via tunnels or pores penetrated by water chains including native internal water molecules, but most amides access solvent by more local structural distortions. In either case, we argue that an overcoordinated N-H group is necessary for efficient proton transfer by Grotthuss-type structural diffusion.

How amide hydrogens exchange in native proteins

PubMed Central

Persson, Filip; Halle, Bertil

2015-01-01

Amide hydrogen exchange (HX) is widely used in protein biophysics even though our ignorance about the HX mechanism makes data interpretation imprecise. Notably, the open exchange-competent conformational state has not been identified. Based on analysis of an ultralong molecular dynamics trajectory of the protein BPTI, we propose that the open (O) states for amides that exchange by subglobal fluctuations are locally distorted conformations with two water molecules directly coordinated to the N–H group. The HX protection factors computed from the relative O-state populations agree well with experiment. The O states of different amides show little or no temporal correlation, even if adjacent residues unfold cooperatively. The mean residence time of the O state is ∼100 ps for all examined amides, so the large variation in measured HX rate must be attributed to the opening frequency. A few amides gain solvent access via tunnels or pores penetrated by water chains including native internal water molecules, but most amides access solvent by more local structural distortions. In either case, we argue that an overcoordinated N–H group is necessary for efficient proton transfer by Grotthuss-type structural diffusion. PMID:26195754

Features of plastic strain localization at the yield plateau in Hadfield steel single crystals

NASA Astrophysics Data System (ADS)

Barannikova, S. A.; Zuev, L. B.

2008-07-01

Spatiotemporal distributions of local components of the plastic distortion tensor in Hadfield steel single crystals oriented for single twinning have been studied under active tensile straining conditions using the double-exposure speckle photography technique. Features of the macroscopically inhomogeneous strain localization at the yield plateau are considered. Relations between local components of the plastic distortion tensor in the zone of strain localization are analyzed.

Experimental and ab initio molecular dynamics simulation studies of liquid Al60Cu40 alloy

NASA Astrophysics Data System (ADS)

Wang, S. Y.; Kramer, M. J.; Xu, M.; Wu, S.; Hao, S. G.; Sordelet, D. J.; Ho, K. M.; Wang, C. Z.

2009-04-01

X-ray diffraction and ab initio molecular dynamics simulation studies of molten Al60Cu40 have been carried out between 973 and 1323 K. The structures obtained from our simulated atomic models are fully consistent with the experimental results. The local structures of the models analyzed using Honeycutt-Andersen and Voronoi tessellation methods clearly demonstrate that as the temperatures of the liquid is lowered it becomes more ordered. While no one cluster-type dominates the local structure of this liquid, the most prevalent polyhedra in the liquid structure can be described as distorted icosahedra. No obvious correlations between the clusters observed in the liquid and known stable crystalline phases in this system were observed.

Characterizing structural transitions using localized free energy landscape analysis.

PubMed

Banavali, Nilesh K; Mackerell, Alexander D

2009-01-01

Structural changes in molecules are frequently observed during biological processes like replication, transcription and translation. These structural changes can usually be traced to specific distortions in the backbones of the macromolecules involved. Quantitative energetic characterization of such distortions can greatly advance the atomic-level understanding of the dynamic character of these biological processes. Molecular dynamics simulations combined with a variation of the Weighted Histogram Analysis Method for potential of mean force determination are applied to characterize localized structural changes for the test case of cytosine (underlined) base flipping in a GTCAGCGCATGG DNA duplex. Free energy landscapes for backbone torsion and sugar pucker degrees of freedom in the DNA are used to understand their behavior in response to the base flipping perturbation. By simplifying the base flipping structural change into a two-state model, a free energy difference of upto 14 kcal/mol can be attributed to the flipped state relative to the stacked Watson-Crick base paired state. This two-state classification allows precise evaluation of the effect of base flipping on local backbone degrees of freedom. The calculated free energy landscapes of individual backbone and sugar degrees of freedom expectedly show the greatest change in the vicinity of the flipping base itself, but specific delocalized effects can be discerned upto four nucleotide positions away in both 5' and 3' directions. Free energy landscape analysis thus provides a quantitative method to pinpoint the determinants of structural change on the atomic scale and also delineate the extent of propagation of the perturbation along the molecule. In addition to nucleic acids, this methodology is anticipated to be useful for studying conformational changes in all macromolecules, including carbohydrates, lipids, and proteins.

Gradient Magnitude Similarity Deviation: A Highly Efficient Perceptual Image Quality Index.

PubMed

Xue, Wufeng; Zhang, Lei; Mou, Xuanqin; Bovik, Alan C

2014-02-01

It is an important task to faithfully evaluate the perceptual quality of output images in many applications, such as image compression, image restoration, and multimedia streaming. A good image quality assessment (IQA) model should not only deliver high quality prediction accuracy, but also be computationally efficient. The efficiency of IQA metrics is becoming particularly important due to the increasing proliferation of high-volume visual data in high-speed networks. We present a new effective and efficient IQA model, called gradient magnitude similarity deviation (GMSD). The image gradients are sensitive to image distortions, while different local structures in a distorted image suffer different degrees of degradations. This motivates us to explore the use of global variation of gradient based local quality map for overall image quality prediction. We find that the pixel-wise gradient magnitude similarity (GMS) between the reference and distorted images combined with a novel pooling strategy-the standard deviation of the GMS map-can predict accurately perceptual image quality. The resulting GMSD algorithm is much faster than most state-of-the-art IQA methods, and delivers highly competitive prediction accuracy. MATLAB source code of GMSD can be downloaded at http://www4.comp.polyu.edu.hk/~cslzhang/IQA/GMSD/GMSD.htm.

Theoretical study of local structure for Ni2+ ions at tetragonal sites in K2ZnF4:Ni2+ system.

PubMed

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-15

A theoretical method for studying the local lattice structure of Ni2+ ions in (NiF6)(4-) coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 x 45 complete energy matrices for d8 (d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters (R perpendicular and R || ) of Ni2+ ions in K2ZnF4:Ni2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K2ZnF4:Ni2+ system at 78 and 290 K are reported first.

Theoretical study of local structure for Ni 2+ ions at tetragonal sites in K 2ZnF 4:Ni 2+ system

NASA Astrophysics Data System (ADS)

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-01

A theoretical method for studying the local lattice structure of Ni 2+ ions in (NiF 6) 4- coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 × 45 complete energy matrices for d8 ( d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters ( R⊥ and R||) of Ni 2+ ions in K 2ZnF 4:Ni 2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K 2ZnF 4:Ni 2+ system at 78 and 290 K are reported first.

Identification of phases, symmetries and defects through local crystallography

DOE PAGES

Belianinov, Alex; He, Qian; Kravchenko, Mikhail; ...

2015-07-20

Here we report that advances in electron and probe microscopies allow 10 pm or higher precision in measurements of atomic positions. This level of fidelity is sufficient to correlate the length (and hence energy) of bonds, as well as bond angles to functional properties of materials. Traditionally, this relied on mapping locally measured parameters to macroscopic variables, for example, average unit cell. This description effectively ignores the information contained in the microscopic degrees of freedom available in a high-resolution image. Here we introduce an approach for local analysis of material structure based on statistical analysis of individual atomic neighbourhoods. Clusteringmore » and multivariate algorithms such as principal component analysis explore the connectivity of lattice and bond structure, as well as identify minute structural distortions, thus allowing for chemical description and identification of phases. This analysis lays the framework for building image genomes and structure–property libraries, based on conjoining structural and spectral realms through local atomic behaviour.« less

Geometry of electromechanically active structures in Gadolinium - doped Cerium oxides

DOE PAGES

Li, Yuanyuan; Kraynis, Olga; Kas, Joshua; ...

2016-05-20

Local distortions from average structure are important in many functional materials, such as electrostrictors or piezoelectrics, and contain clues about their mechanism of work. However, the geometric attributes of these distortions are exceedingly difficult to measure, leading to a gap in knowledge regarding their roles in electromechanical response. This task is particularly challenging in the case of recently reported non-classical electrostriction in Cerium-Gadolinium oxides (CGO), where only a small population of Ce-O bonds that are located near oxygen ion vacancies responds to external electric field. In this study, we used high-energy resolution fluorescence detection (HERFD) technique to collect X-ray absorptionmore » spectra in CGO in situ, with and without an external electric field, coupled with theoretical modeling to characterize three-dimensional geometry of electromechanically active units.« less

Visualization of Hyperconjugation and Subsequent Structural Distortions through 3D Printing of Crystal Structures.

PubMed

Mithila, Farha J; Oyola-Reynoso, Stephanie; Thuo, Martin M; Atkinson, Manza Bj

2016-01-01

Structural distortions due to hyperconjugation in organic molecules, like norbornenes, are well captured through X-ray crystallographic data, but are sometimes difficult to visualize especially for those applying chemical knowledge and are not chemists. Crystal structure from the Cambridge database were downloaded and converted to .stl format. The structures were then printed at the desired scale using a 3D printer. Replicas of the crystal structures were accurately reproduced in scale and any resulting distortions were clearly visible from the macroscale models. Through space interactions or effect of through space hyperconjugation was illustrated through loss of symmetry or distortions thereof. The norbornene structures exhibits distortion that cannot be observed through conventional ball and stick modelling kits. We show that 3D printed models derived from crystallographic data capture even subtle distortions in molecules. We translate such crystallographic data into scaled-up models through 3D printing.

Mapping of within-species segregation distortion in D. persimilis and hybrid sterility between D. persimilis and D. pseudoobscura

PubMed Central

McDermott, Shannon R.; Noor, Mohamed A. F.

2012-01-01

In contrast to the prevailing dogma in the 1990s, recent studies have suggested that an evolutionary history of segregation distortion within species may contribute to sterility in species hybrids. However, this recent work identified segregation distortion exclusively in species hybrids which may never have had an evolutionary history of segregation distortion in either parent species. We expand on previous work by using a strain of Drosophila persimilis exhibiting segregation distortion within species to generate QTL maps for segregation distortion and hybrid sterility in crosses between D. persimilis and D. pseudoobscura. The maps localize regions along the XR contributing to both phenotypes, and they indicate one region of overlap between the two maps. This overlap could provide preliminary evidence for an association between segregation distortion within species and hybrid sterility, but the localizations are currently too broad to have confidence in this conclusion. This work is a first step towards possibly supporting a genetic conflict model of speciation in this system. PMID:22966762

Electromagnetic Waves in a Uniform Gravitational Field and Planck's Postulate

ERIC Educational Resources Information Center

Acedo, Luis; Tung, Michael M.

2012-01-01

The gravitational redshift forms the central part of the majority of the classical tests for the general theory of relativity. It could be successfully checked even in laboratory experiments on the earth's surface. The standard derivation of this effect is based on the distortion of the local structure of spacetime induced by large masses. The…

Compressor Performance Scaling in the Presence of Non-Uniform Flow

NASA Astrophysics Data System (ADS)

Hill, David Jarrod

Fuselage-embedded engines in future aircraft will see increased flow distortions due to the ingestion of airframe boundary layers. This reduces the required propulsive power compared to podded engines. Inlet flow distortions mean that localized regions of flow within the fan and first stage compressor are operating at off-design conditions. It is important to weigh the benefit of increased vehicle propulsive efficiency against the resultant reduction in engine efficiency. High computational cost has limited most past research to single distortion studies. The objective of this thesis is to extract scaling laws for transonic compressor performance in the presence of various distortion patterns and intensities. The machine studied is the NASA R67 transonic compressor. Volumetric source terms are used to model rotor and stator blade rows. The modelling approach is an innovative combination of existing flow turning and loss models, combined with a compressible flow correction. This approach allows for a steady calculation to capture distortion transfer; as a result, the computational cost is reduced by two orders of magnitude. At peak efficiency, the rotor work coefficient and isentropic efficiency are matched within 1.4% of previously published experimental results. A key finding of this thesis is that, in non-uniform flow, the state-of-the-art loss model employed is unable to capture the impact of variations in local flow coefficient, limiting the analysis of local entropy generation. New insight explains the mechanism governing the interaction between a total temperature distortion and a compressor rotor. A parametric study comprising 16 inlet distortions reveals that for total temperature distortions, upstream flow redistribution and rotor diffusion factor changes are shown to scale linearly with distortion severity. Linear diffusion factor scaling does not hold true for total pressure distortions. For combined total temperature and total pressure distortions, the changes in rotor diffusion factor are predicted by the summation of the individual distortions, within 3.65%.

Simulation of ultrasonic pulse propagation, distortion, and attenuation in the human chest wall.

PubMed

Mast, T D; Hinkelman, L M; Metlay, L A; Orr, M J; Waag, R C

1999-12-01

A finite-difference time-domain model for ultrasonic pulse propagation through soft tissue has been extended to incorporate absorption effects as well as longitudinal-wave propagation in cartilage and bone. This extended model has been used to simulate ultrasonic propagation through anatomically detailed representations of chest wall structure. The inhomogeneous chest wall tissue is represented by two-dimensional maps determined by staining chest wall cross sections to distinguish between tissue types, digitally scanning the stained cross sections, and mapping each pixel of the scanned images to fat, muscle, connective tissue, cartilage, or bone. Each pixel of the tissue map is then assigned a sound speed, density, and absorption value determined from published measurements and assumed to be representative of the local tissue type. Computational results for energy level fluctuations and arrival time fluctuations show qualitative agreement with measurements performed on the same specimens, but show significantly less waveform distortion than measurements. Visualization of simulated tissue-ultrasound interactions in the chest wall shows possible mechanisms for image aberration in echocardiography, including effects associated with reflection and diffraction caused by rib structures. A comparison of distortion effects for varying pulse center frequencies shows that, for soft tissue paths through the chest wall, energy level and waveform distortion increase markedly with rising ultrasonic frequency and that arrival-time fluctuations increase to a lesser degree.

The structural impact of DNA mismatches

PubMed Central

Rossetti, Giulia; Dans, Pablo D.; Gomez-Pinto, Irene; Ivani, Ivan; Gonzalez, Carlos; Orozco, Modesto

2015-01-01

The structure and dynamics of all the transversion and transition mismatches in three different DNA environments have been characterized by molecular dynamics simulations and NMR spectroscopy. We found that the presence of mismatches produced significant local structural alterations, especially in the case of purine transversions. Mismatched pairs often show promiscuous hydrogen bonding patterns, which interchange among each other in the nanosecond time scale. This therefore defines flexible base pairs, where breathing is frequent, and where distortions in helical parameters are strong, resulting in significant alterations in groove dimension. Even if the DNA structure is plastic enough to absorb the structural impact of the mismatch, local structural changes can be propagated far from the mismatch site, following the expected through-backbone and a previously unknown through-space mechanism. The structural changes related to the presence of mismatches help to understand the different susceptibility of mismatches to the action of repairing proteins. PMID:25820425

Theoretical Studies of the Electron Paramagnetic Resonance Parameters and Local Structure for VO2+ in Oxyfluoroborate Glasses

NASA Astrophysics Data System (ADS)

Zhang, Huaming; Yu, Xiaopeng; Xiao, Wenbo

2017-12-01

The electron paramagnetic resonance parameters (g factors g ‖, g ⊥ and hyperfine structure constants A ‖, A ⊥) of a tetragonal V4+ center in oxyfluoroborate glasses (20Li2O-10Li2F2-70B2O3) are theoretically investigated by using the perturbation formulas for a 3d1 ion in tetragonally compressed octahedra. The calculated results are in good agreement with the experimental data. Local structure parameters of [VO6]8- clusters are obtained from the calculation (i.e., R‖ ≈ 1.74 Å and R⊥ ≈ 1.985 Å for the metal-ligand distances parallel and perpendicular to the C4 axis, respectively). It is shown that the local structure around the V4+ ion possesses a compressed tetragonal distortion along C 4 axis. The signs of the hyperfine structure constants A‖ and A ⊥ for V4+ centers in oxyfluoroborate glasses were also suggested in the discussion.

Structure and interstitial iodide migration in hybrid perovskite methylammonium lead iodide

NASA Astrophysics Data System (ADS)

Minns, J. L.; Zajdel, P.; Chernyshov, D.; van Beek, W.; Green, M. A.

2017-05-01

Hybrid perovskites form an emerging family of exceptional light harvesting compounds. However, the mechanism underpinning their photovoltaic effect is still far from understood, which is impeded by a lack of clarity on their structures. Here we show that iodide ions in the methylammonium lead iodide migrate via interstitial sites at temperatures above 280 K. This coincides with temperature dependent static distortions resulting in pseudocubic local symmetry. Based on bond distance analysis, the migrating and distorted iodines are at lengths consistent with the formation of I2 molecules, suggesting a 2I--->I2+2e- redox couple. The actual formula of this compound is thus (CH3NH3)PbI3-2x(I2)x where x~0.007 at room temperature. A crucial feature of the tetragonal structure is that the methylammonium ions do not sit centrally in the A-site cavity, but disordered around two off-centre orientations that facilitate the interstitial ion migration via a gate opening mechanism.

The Dominant Folding Route Minimizes Backbone Distortion in SH3

PubMed Central

Lammert, Heiko; Noel, Jeffrey K.; Onuchic, José N.

2012-01-01

Energetic frustration in protein folding is minimized by evolution to create a smooth and robust energy landscape. As a result the geometry of the native structure provides key constraints that shape protein folding mechanisms. Chain connectivity in particular has been identified as an essential component for realistic behavior of protein folding models. We study the quantitative balance of energetic and geometrical influences on the folding of SH3 in a structure-based model with minimal energetic frustration. A decomposition of the two-dimensional free energy landscape for the folding reaction into relevant energy and entropy contributions reveals that the entropy of the chain is not responsible for the folding mechanism. Instead the preferred folding route through the transition state arises from a cooperative energetic effect. Off-pathway structures are penalized by excess distortion in local backbone configurations and contact pair distances. This energy cost is a new ingredient in the malleable balance of interactions that controls the choice of routes during protein folding. PMID:23166485

Finite temperature effects on the X-ray absorption spectra of energy related materials

NASA Astrophysics Data System (ADS)

Pascal, Tod; Prendergast, David

2014-03-01

We elucidate the role of room-temperature-induced instantaneous structural distortions in the Li K-edge X-ray absorption spectra (XAS) of crystalline LiF, Li2SO4, Li2O, Li3N and Li2CO3 using high resolution X-ray Raman spectroscopy (XRS) measurements and first-principles density functional theory calculations within the eXcited electron and Core Hole (XCH) approach. Based on thermodynamic sampling via ab-initio molecular dynamics (MD) simulations, we find calculated XAS in much better agreement with experiment than those computed using the rigid crystal structure alone. We show that local instantaneous distortion of the atomic lattice perturbs the symmetry of the Li 1 s core-excited-state electronic structure, broadening spectral line-shapes and, in some cases, producing additional spectral features. This work was conducted within the Batteries for Advanced Transportation Technologies (BATT) Program, supported by the U.S. Department of Energy Vehicle Technologies Program under Contract No. DE-AC02-05CH11231.

Origin of the magnetic transition at 100 K in ɛ-Fe2O3 nanoparticles studied by x-ray absorption fine structure spectroscopy

NASA Astrophysics Data System (ADS)

López-Sánchez, J.; Muñoz-Noval, A.; Castellano, C.; Serrano, A.; del Campo, A.; Cabero, M.; Varela, M.; Abuín, M.; de la Figuera, J.; Marco, J. F.; Castro, G. R.; Rodríguez de la Fuente, O.; Carmona, N.

2017-12-01

The current study unveils the structural origin of the magnetic transition of the ɛ-Fe2O3 polymorph from an incommensurate magnetic order to a collinear ferrimagnetic state at low temperature. The high crystallinity of the samples and the absence of other iron oxide polymorphs have allowed us to carry out temperature-dependent x-ray absorption fine structure spectroscopy experiments out. The deformation of the structure is followed by the Debye-Waller factor for each selected Fe-O and Fe-Fe sub-shell. For nanoparticle sizes between 7 and 15 nm, the structural distortions between the Fete and Fe-D1oc sites are localized in a temperature range before the magnetic transition starts. On the contrary, the inherent interaction between the other sub-shells (named Fe-O1,2 and Fe-Fe1) provokes cooperative magneto-structural changes in the same temperature range. This means that the Fete with Fe-D1oc polyhedron interaction seems to be uncoupled with temperature dealing with these nanoparticle sizes wherein the structural distortions are likely moderate due to surface effects.

Use of ssq rotational invariant of magnetotelluric impedances for estimating informative properties for galvanic distortion

NASA Astrophysics Data System (ADS)

Rung-Arunwan, T.; Siripunvaraporn, W.; Utada, H.

2017-06-01

Several useful properties and parameters—a model of the regional mean one-dimensional (1D) conductivity profile, local and regional distortion indicators, and apparent gains—were defined in our recent paper using two rotational invariants (det: determinant and ssq: sum of squared elements) from a set of magnetotelluric (MT) data obtained by an array of observation sites. In this paper, we demonstrate their characteristics and benefits through synthetic examples using 1D and three-dimensional (3D) models. First, a model of the regional mean 1D conductivity profile is obtained using the average ssq impedance with different levels of galvanic distortion. In contrast to the Berdichevsky average using the average det impedance, the average ssq impedance is shown to yield a reliable estimate of the model of the regional mean 1D conductivity profile, even when severe galvanic distortion is contained in the data. Second, the local and regional distortion indicators were found to indicate the galvanic distortion as expressed by the splitting and shear parameters and to quantify their strengths in individual MT data and in the dataset as a whole. Third, the apparent gain was also shown to be a good approximation of the site gain, which is generally claimed to be undeterminable without external information. The model of the regional mean 1D profile could be used as an initial or a priori model in higher-dimensional inversions. The local and regional distortion indicators and apparent gains could be used to examine the existence and to guess the strength of the galvanic distortion. Although these conclusions were derived from synthetic tests using the Groom-Bailey distortion model, additional tests with different distortion models indicated that these conclusions are not strongly dependent on the choice of distortion model. These galvanic-distortion-related parameters would also assist in judging if a proper treatment is needed for the galvanic distortion when an MT dataset is given. Hence, this information derived from the dataset would be useful in MT data analysis and inversion.

Strainmeters and tiltmeters in geophysics

NASA Technical Reports Server (NTRS)

Goulty, N. R.

1976-01-01

Several types of sensitive strainmeters and tiltmeters have been developed, and it is now becoming clear which geophysical applications are most suitable for these instruments. In general, strainmeters and tiltmeters are used for observing ground deformation at periods of minutes to days. Small-scale lateral inhomogeneities at the instrument sites distort signals by a few percent, although the effects of large structures can be calculated. In earth tide work these lateral inhomogeneities and unknown ocean loading signals prevent accurate values of the regional tide from being obtained. This limits tidal investigations to looking for temporal variations, possibly associated with pre-earthquake dilatancy, and spatial variations caused by gross elasticity contrasts in the local geological structure. Strainmeters and tiltmeters are well suited for observing long-period seismic waves, seismic slip events on faults and volcano tumescence, where small site-induced distortions in the measured signals are seldom important.

Hexapole-compensated magneto-optical trap on a mesoscopic atom chip

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

Joellenbeck, S.; Mahnke, J.; Randoll, R.

2011-04-15

Magneto-optical traps on atom chips are usually restricted to small atomic samples due to a limited capture volume caused primarily by distorted field configurations. Here we present a magneto-optical trap based on a millimeter-sized wire structure which generates a magnetic field with minimized distortions. Together with the loading from a high-flux two-dimensional magneto-optical trap, we achieve a loading rate of 8.4x10{sup 10} atoms/s and maximum number of 8.7x10{sup 9} captured atoms. The wire structure is placed outside of the vacuum to enable a further adaptation to new scientific objectives. Since all magnetic fields are applied locally without the need formore » external bias fields, the presented setup will facilitate parallel generation of Bose-Einstein condensates on a conveyor belt with a cycle rate above 1 Hz.« less

Coupled Control of Flow Separation and Streamwise Vortical Structures

NASA Astrophysics Data System (ADS)

Burrows, Travis; Vukasinovic, Bojan; Glezer, Ari

2017-11-01

The flow in offset diffusers of modern propulsion systems are dominated by streamwise vorticity concentrations that advect of low-momentum fluid from the flow boundaries into the core flow and give rise to flow distortion and losses at the engine inlet. Because the formation of these vortices is strongly coupled to trapped vorticity concentrations within locally-separated flow domains over concave surfaces of the diffuser bends, this coupling is exploited for controlling the streamwise evolution of the vortices and thereby significantly reduce the flow distortion and losses. The scale and topology of the trapped vorticity are manipulated at an operating throat Mach number of 0.64 by using a spanwise array of fluidic oscillating jets that are placed upstream of the separation domain. The present investigations demonstrate that the actuation alters the structure of both the trapped and streamwise vortices. In particular, the distribution of the streamwise vortices is altered and their strength is diminished by actuation-induced streamwise vorticity concentrations of opposite sense. As a result, the actuation leads to significant suppression of pressure distortion at the engine inlet (by as much as 60%) at an actuation level that utilizes less than 0.4% of the diffuser's mass flow rate. Supported by ONR.

Understanding the effects of Cr doping in rutile TiO2 by DFT calculations and X-ray spectroscopy.

PubMed

Vásquez, G Cristian; Maestre, David; Cremades, Ana; Ramírez-Castellanos, Julio; Magnano, Elena; Nappini, Silvia; Karazhanov, Smagul Zh

2018-06-07

The effects of Cr on local environment and electronic structure of rutile TiO 2 are studied combining theoretical and experimental approaches. Neutral and negatively charged substitutional Cr impurities Cr Ti 0 and Cr Ti 1- as well as Cr-oxygen vacancy complex 2Cr Ti  + V O are studied by the density functional theory (DFT) within the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) functional. Experimental results based on X-Ray absorption spectroscopy (XAS) and X-Ray photoelectron spectroscopy (XPS) performed on Cr doped TiO 2 at the Synchrotron facility were compared to the theoretical results. It is shown that the electrons of the oxygen vacancy tend to be localized at the t 2g states of the Cr ions in order to reach the stable oxidation state of Cr 3+ . Effects of Cr on crystal field (CF) and structural distortions in the rutile TiO 2 cell were analyzed by the DFT calculations and XAS spectra revealing that the CF and tetragonal distortions in TiO 2 are very sensitive to the concentration of Cr.

Development of the local magnification method for quantitative evaluation of endoscope geometric distortion

NASA Astrophysics Data System (ADS)

Wang, Quanzeng; Cheng, Wei-Chung; Suresh, Nitin; Hua, Hong

2016-05-01

With improved diagnostic capabilities and complex optical designs, endoscopic technologies are advancing. As one of the several important optical performance characteristics, geometric distortion can negatively affect size estimation and feature identification related diagnosis. Therefore, a quantitative and simple distortion evaluation method is imperative for both the endoscopic industry and the medical device regulatory agent. However, no such method is available yet. While the image correction techniques are rather mature, they heavily depend on computational power to process multidimensional image data based on complex mathematical model, i.e., difficult to understand. Some commonly used distortion evaluation methods, such as the picture height distortion (DPH) or radial distortion (DRAD), are either too simple to accurately describe the distortion or subject to the error of deriving a reference image. We developed the basic local magnification (ML) method to evaluate endoscope distortion. Based on the method, we also developed ways to calculate DPH and DRAD. The method overcomes the aforementioned limitations, has clear physical meaning in the whole field of view, and can facilitate lesion size estimation during diagnosis. Most importantly, the method can facilitate endoscopic technology to market and potentially be adopted in an international endoscope standard.

Local Crystal Structure of Antiferroelectric Bi2Mn4/3Ni2/3O6 in Commensurate and Incommensurate Phases Described by Pair Distribution Function (PDF) and Reverse Monte Carlo (RMC) Modeling.

PubMed

Szczecinski, Robert J; Chong, Samantha Y; Chater, Philip A; Hughes, Helen; Tucker, Matthew G; Claridge, John B; Rosseinsky, Matthew J

2014-04-08

The functional properties of materials can arise from local structural features that are not well determined or described by crystallographic methods based on long-range average structural models. The room temperature (RT) structure of the Bi perovskite Bi 2 Mn 4/3 Ni 2/3 O 6 has previously been modeled as a locally polar structure where polarization is suppressed by a long-range incommensurate antiferroelectric modulation. In this study we investigate the short-range local structure of Bi 2 Mn 4/3 Ni 2/3 O 6 , determined through reverse Monte Carlo (RMC) modeling of neutron total scattering data, and compare the results with the long-range incommensurate structure description. While the incommensurate structure has equivalent B site environments for Mn and Ni, the local structure displays a significantly Jahn-Teller distorted environment for Mn 3+ . The local structure displays the rock-salt-type Mn/Ni ordering of the related Bi 2 MnNiO 6 high pressure phase, as opposed to Mn/Ni clustering observed in the long-range average incommensurate model. RMC modeling reveals short-range ferroelectric correlations between Bi 3+ cations, giving rise to polar regions that are quantified for the first time as existing within a distance of approximately 12 Å. These local correlations persist in the commensurate high temperature (HT) phase, where the long-range average structure is nonpolar. The local structure thus provides information about cation ordering and B site structural flexibility that may stabilize Bi 3+ on the A site of the perovskite structure and reveals the extent of the local polar regions created by this cation.

Mapping of within-species segregation distortion in Drosophila persimilis and hybrid sterility between D. persimilis and D. pseudoobscura.

PubMed

McDermott, S R; Noor, M A F

2012-10-01

In contrast to the prevailing dogma in the 1990s, recent studies have suggested that an evolutionary history of segregation distortion within species may contribute to sterility in species hybrids. However, this recent work identified segregation distortion exclusively in species hybrids that may never have had an evolutionary history of segregation distortion in either parent species. We expand on previous work using a strain of Drosophila persimilis exhibiting segregation distortion within species to generate QTL maps for segregation distortion and hybrid sterility in crosses between D. persimilis and D. pseudoobscura. The maps localize regions along the XR contributing to both phenotypes, and they indicate one region of overlap between the two maps. This overlap could provide preliminary evidence for an association between segregation distortion within species and hybrid sterility, but the localizations are currently too broad to have confidence in this conclusion. This work is a first step towards possibly supporting a genetic conflict model of speciation in this system. © 2012 The Authors. Journal of Evolutionary Biology © 2012 European Society For Evolutionary Biology.

First-principles surface interaction studies of aluminum-copper and aluminum-copper-magnesium secondary phases in aluminum alloys

NASA Astrophysics Data System (ADS)

da Silva, Thiago H.; Nelson, Eric B.; Williamson, Izaak; Efaw, Corey M.; Sapper, Erik; Hurley, Michael F.; Li, Lan

2018-05-01

First-principles density functional theory-based calculations were performed to study θ-phase Al2Cu, S-phase Al2CuMg surface stability, as well as their interactions with water molecules and chloride (Cl-) ions. These secondary phases are commonly found in aluminum-based alloys and are initiation points for localized corrosion. Density functional theory (DFT)-based simulations provide insight into the origins of localized (pitting) corrosion processes of aluminum-based alloys. For both phases studied, Cl- ions cause atomic distortions on the surface layers. The nature of the distortions could be a factor to weaken the interlayer bonds in the Al2Cu and Al2CuMg secondary phases, facilitating the corrosion process. Electronic structure calculations revealed not only electron charge transfer from Cl- ions to alloy surface but also electron sharing, suggesting ionic and covalent bonding features, respectively. The S-phase Al2CuMg structure has a more active surface than the θ-phase Al2Cu. We also found a higher tendency of formation of new species, such as Al3+, Al(OH)2+, HCl, AlCl2+, Al(OH)Cl+, and Cl2 on the S-phase Al2CuMg surface. Surface chemical reactions and resultant species present contribute to establishment of local surface chemistry that influences the corrosion behavior of aluminum alloys.

Using iridium films to compensate for piezo-electric materials processing stresses in adjustable x-ray optics

NASA Astrophysics Data System (ADS)

Ames, A.; Bruni, R.; Cotroneo, V.; Johnson-Wilke, R.; Kester, T.; Reid, P.; Romaine, S.; Tolier-McKinstry, S.; Wilke, R. H. T.

2015-09-01

Adjustable X-ray optics represent a potential enabling technology for simultaneously achieving large effective area and high angular resolution for future X-ray Astronomy missions. The adjustable optics employ a bimorph mirror composed of a thin (1.5 μm) film of piezoelectric material deposited on the back of a 0.4 mm thick conical mirror segment. The application of localized electric fields in the piezoelectric material, normal to the mirror surface, result in localized deformations in mirror shape. Thus, mirror fabrication and mounting induced figure errors can be corrected, without the need for a massive reaction structure. With this approach, though, film stresses in the piezoelectric layer, resulting from deposition, crystallization, and differences in coefficient of thermal expansion, can distort the mirror. The large relative thickness of the piezoelectric material compared to the glass means that even 100MPa stresses can result in significant distortions. We have examined compensating for the piezoelectric processing related distortions by the deposition of controlled stress chromium/iridium films on the front surface of the mirror. We describe our experiments with tuning the product of the chromium/iridium film stress and film thickness to balance that resulting from the piezoelectric layer. We also evaluated the repeatability of this deposition process, and the robustness of the iridium coating.

Next neighbors effect along the Ca-Sr-Ba-åkermanite join: Long-range vs. short-range structural features

NASA Astrophysics Data System (ADS)

Dondi, Michele; Ardit, Matteo; Cruciani, Giuseppe

2013-06-01

An original approach has been developed herein to explore the correlations between short- and long-range structural properties of solid solutions. X-ray diffraction (XRD) and electronic absorption spectroscopy (EAS) data were combined on a (Ca,Sr,Ba)2(Mg0.7Co0.3)Si2O7 join to determine average and local distances, respectively. Instead of varying the EAS-active ion concentration along the join, as has commonly been performed in previous studies, the constant replacement of Mg2+ by a minimal fraction of a similar size cation (Co2+) has been used to assess the effects of varying second-nearest neighbor cations (Ca, Sr, Ba) on the local distances of the first shell. A comparison between doped and un-doped series has shown that, although the overall symmetry of the Co-centered T1-site was retained, greater relaxation occurs at the CoO4 tetrahedra which become increasingly large and more distorted than the MgO4 tetrahedra. This is indicated by an increase in both the quadratic elongation (λT1) and the bond angle variance (σ2T1) distortion indices, as the whole structure expands due to an increase in size in the second-nearest neighbors. This behavior highlights the effect of the different electronic configurations of Co2+ (3d7) and Mg2+ (2p6) in spite of their very similar ionic size. Furthermore, although the overall symmetry of the Co-centered T1-site is retained, relatively limited (<10 deg) angular variations in O-Co2+-O occur along the solid solution series and large changes are found in molar absorption coefficients showing that EAS Co2+-bands are highly sensitive to change in the local structure.

Lattice distortion and electron charge redistribution induced by defects in graphene

DOE PAGES

Zhang, Wei; Lu, Wen -Cai; Zhang, Hong -Xing; ...

2016-09-14

Lattice distortion and electronic charge localization induced by vacancy and embedded-atom defects in graphene were studied by tight-binding (TB) calculations using the recently developed three-center TB potential model. We showed that the formation energies of the defects are strongly correlated with the number of dangling bonds and number of embedded atoms, as well as the magnitude of the graphene lattice distortion induced by the defects. Lastly, we also showed that the defects introduce localized electronic states in the graphene which would affect the electron transport properties of graphene.

A Model-Based Approach for Microvasculature Structure Distortion Correction in Two-Photon Fluorescence Microscopy Images

PubMed Central

Dao, Lam; Glancy, Brian; Lucotte, Bertrand; Chang, Lin-Ching; Balaban, Robert S; Hsu, Li-Yueh

2015-01-01

SUMMARY This paper investigates a post-processing approach to correct spatial distortion in two-photon fluorescence microscopy images for vascular network reconstruction. It is aimed at in vivo imaging of large field-of-view, deep-tissue studies of vascular structures. Based on simple geometric modeling of the object-of-interest, a distortion function is directly estimated from the image volume by deconvolution analysis. Such distortion function is then applied to sub volumes of the image stack to adaptively adjust for spatially varying distortion and reduce the image blurring through blind deconvolution. The proposed technique was first evaluated in phantom imaging of fluorescent microspheres that are comparable in size to the underlying capillary vascular structures. The effectiveness of restoring three-dimensional spherical geometry of the microspheres using the estimated distortion function was compared with empirically measured point-spread function. Next, the proposed approach was applied to in vivo vascular imaging of mouse skeletal muscle to reduce the image distortion of the capillary structures. We show that the proposed method effectively improve the image quality and reduce spatially varying distortion that occurs in large field-of-view deep-tissue vascular dataset. The proposed method will help in qualitative interpretation and quantitative analysis of vascular structures from fluorescence microscopy images. PMID:26224257

Expression-dependent susceptibility to face distortions in processing of facial expressions of emotion.

PubMed

Guo, Kun; Soornack, Yoshi; Settle, Rebecca

2018-03-05

Our capability of recognizing facial expressions of emotion under different viewing conditions implies the existence of an invariant expression representation. As natural visual signals are often distorted and our perceptual strategy changes with external noise level, it is essential to understand how expression perception is susceptible to face distortion and whether the same facial cues are used to process high- and low-quality face images. We systematically manipulated face image resolution (experiment 1) and blur (experiment 2), and measured participants' expression categorization accuracy, perceived expression intensity and associated gaze patterns. Our analysis revealed a reasonable tolerance to face distortion in expression perception. Reducing image resolution up to 48 × 64 pixels or increasing image blur up to 15 cycles/image had little impact on expression assessment and associated gaze behaviour. Further distortion led to decreased expression categorization accuracy and intensity rating, increased reaction time and fixation duration, and stronger central fixation bias which was not driven by distortion-induced changes in local image saliency. Interestingly, the observed distortion effects were expression-dependent with less deterioration impact on happy and surprise expressions, suggesting this distortion-invariant facial expression perception might be achieved through the categorical model involving a non-linear configural combination of local facial features. Copyright © 2018 Elsevier Ltd. All rights reserved.

Painful stimulation and transient blocking of nerve transduction due to local anesthesia evoke perceptual distortions of the face in healthy volunteers.

PubMed

Skyt, Ina; Dagsdóttir, Lilja; Vase, Lene; Baad-Hansen, Lene; Castrillon, Eduardo; Roepstorff, Andreas; Jensen, Troels Staehelin; Svensson, Peter

2015-04-01

Anecdotally, orofacial pain patients sometimes report that the painful face area feels "swollen." Because there are no clinical signs of swelling, such illusions may represent perceptual distortions. In this study, we examine whether nociceptive stimulation can lead to perceptual distortion of the face in a way similar to that of local anesthesia. Sixteen healthy participants received injections of .4 mL hypertonic saline to induce short-term nociceptive stimulation, .4 mL mepivacaine (local anesthetic) to transiently block nerve transduction, and .4 mL isotonic saline as a control condition. Injections were administered in both the infraorbital and the mental nerve regions. Perceptual distortions were conceptualized as perceived changes in magnitude of the injected areas and the lips, and they were measured using 1) a verbal subjective rating scale and 2) a warping procedure. Prior to the study, participants filled in several psychological questionnaires. This study shows that both nociceptive stimulation (P < .05) and transient blocking of nerve transduction (P < .05) can lead to perceptual distortion of the face. A test-retest experiment including 9 new healthy subjects supported the results. Perceptual distortions were positively correlated with the psychological variable of dissociation in several conditions (P < .05). Perceptual distortions may therefore be influenced by somatosensory changes and psychological mechanisms. Knowledge of the factors that influence the perception of the face is important to understand the possible implications of perceptual distortions in orofacial pain disorders (and possibly other chronic pain states). Such information may ultimately open up new avenues of treatment for persistent orofacial pain. Copyright © 2015 American Pain Society. Published by Elsevier Inc. All rights reserved.

A methodology to investigate the impact of image distortions on the radiation dose when using magnetic resonance images for planning

NASA Astrophysics Data System (ADS)

Yan, Yue; Yang, Jinzhong; Beddar, Sam; Ibbott, Geoffrey; Wen, Zhifei; Court, Laurence E.; Hwang, Ken-Pin; Kadbi, Mo; Krishnan, Sunil; Fuller, Clifton D.; Frank, Steven J.; Yang, James; Balter, Peter; Kudchadker, Rajat J.; Wang, Jihong

2018-04-01

We developed a novel technique to study the impact of geometric distortion of magnetic resonance imaging (MRI) on intensity-modulated radiation therapy treatment planning. The measured 3D datasets of residual geometric distortion (a 1.5 T MRI component of an MRI linear accelerator system) was fitted with a second-order polynomial model to map the spatial dependence of geometric distortions. Then the geometric distortion model was applied to computed tomography (CT) image and structure data to simulate the distortion of MRI data and structures. Fourteen CT-based treatment plans were selected from patients treated for gastrointestinal, genitourinary, thoracic, head and neck, or spinal tumors. Plans based on the distorted CT and structure data were generated (as the distorted plans). Dose deviations of the distorted plans were calculated and compared with the original plans to study the dosimetric impact of MRI distortion. The MRI geometric distortion led to notable dose deviations in five of the 14 patients, causing loss of target coverage of up to 3.68% and dose deviations to organs at risk in three patients, increasing the mean dose to the chest wall by up to 6.19 Gy in a gastrointestinal patient, and increases the maximum dose to the lung by 5.17 Gy in a thoracic patient.

Image distortion analysis using polynomial series expansion.

PubMed

Baggenstoss, Paul M

2004-11-01

In this paper, we derive a technique for analysis of local distortions which affect data in real-world applications. In the paper, we focus on image data, specifically handwritten characters. Given a reference image and a distorted copy of it, the method is able to efficiently determine the rotations, translations, scaling, and any other distortions that have been applied. Because the method is robust, it is also able to estimate distortions for two unrelated images, thus determining the distortions that would be required to cause the two images to resemble each other. The approach is based on a polynomial series expansion using matrix powers of linear transformation matrices. The technique has applications in pattern recognition in the presence of distortions.

The Jahn-Teller distortion influenced ferromagnetic order in Pr1-xLaxMnO3

NASA Astrophysics Data System (ADS)

He, Feifei; Mao, Zhongquan; Tang, Lingyun; Zhang, Jiang; Chen, Xi

2018-06-01

The structural and magnetic properties of Pr1-xLaxMnO3 (0 ≤ x ≤ 1) polycrystalline powders are investigated. A structural phase transition from a large Jahn-Teller (J-T) distorted orthorhombic structure to a small J-T distorted orthorhombic phase is found at x = 0.70, while the LaMnO3 is showed to have a rhombohedral structure. All the samples exhibit ferromagnetic ordering, and meanwhile, a reentrant spin glass behavior at low temperature. The relationship between J-T distortions and the ferromagnetic order is discussed.

(In) Sensitivity to spatial distortion in natural scenes

PubMed Central

Bex, Peter J.

2010-01-01

The perception of object structure in the natural environment is remarkably stable under large variation in image size and projection, especially given our insensitivity to spatial position outside the fovea. Sensitivity to periodic spatial distortions that were introduced into one quadrant of gray-scale natural images was measured in a 4AFC task. Observers were able to detect the presence of distortions in unfamiliar images even though they did not significantly affect the amplitude spectrum. Sensitivity depended on the spatial period of the distortion and on the image structure at the location of the distortion. The results suggest that the detection of distortion involves decisions made in the late stages of image perception and is based on an expectation of the typical structure of natural scenes. PMID:20462324

Structural short-range order of the β-Ti phase in bulk Ti-Fe-(Sn) nanoeutectic composites

NASA Astrophysics Data System (ADS)

Das, J.; Eckert, J.; Theissmann, R.

2006-12-01

The authors report lattice distortion and "ω-like" structural short-range order (SRO) of the β-Ti phase in a Ti-Fe-(Sn) bulk nanoeutectic composite prepared by slow cooling from the melt. The nanoeuetctic phases are chemically homogeneous, but the addition of Sn releases the local lattice strain, modifies the structural SRO, and prevents the formation of stacking faults in the body centered cubic (bcc) β-Ti phase resulting in improved plastic deformability. The elastic properties and the structural SRO of the β-Ti phase are proposed to be important parameters for developing advanced high strength, ductile Ti-base nanocomposite alloys.

Single-domain epitaxial silicene on diboride thin films

DOE PAGES

Fleurence, A.; Gill, T. G.; Friedlein, R.; ...

2016-04-12

Epitaxial silicene, which forms spontaneously on ZrB 2(0001) thin films grown on Si(111) wafers, has a periodic stripe domain structure. By adsorbing additional Si atoms on this surface, we find that the domain boundaries vanish, and a single-domain silicene sheet can be prepared without altering its buckled honeycomb structure. The amount of Si required to induce this change suggests that the domain boundaries are made of a local distortion of the silicene honeycomb lattice. LastlThe realization of a single domain sheet with structural and electronic properties close to those of the original striped state demonstrates the high structural flexibility ofmore » silicene.« less

Single-domain epitaxial silicene on diboride thin films

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

Fleurence, A., E-mail: antoine@jaist.ac.jp; Friedlein, R.; Aoyagi, K.

2016-04-11

Epitaxial silicene, which forms spontaneously on ZrB{sub 2}(0001) thin films grown on Si(111) wafers, has a periodic stripe domain structure. By adsorbing additional Si atoms on this surface, we find that the domain boundaries vanish, and a single-domain silicene sheet can be prepared without altering its buckled honeycomb structure. The amount of Si required to induce this change suggests that the domain boundaries are made of a local distortion of the silicene honeycomb lattice. The realization of a single domain sheet with structural and electronic properties close to those of the original striped state demonstrates the high structural flexibility ofmore » silicene.« less

Some Lower Valence Vanadium Fluorides: Their Crystal Distortions, Domain Structures, Modulated Structures, Ferrimagnetism, and Composition Dependence.

ERIC Educational Resources Information Center

Hong, Y. S.; And Others

1980-01-01

Describes some contemporary concepts unique to the structure of advanced solids, i.e., their crystal distortions, domain structures, modulated structures, ferrimagnetism, and composition dependence. (Author/CS)

Aging mechanisms in amorphous phase-change materials.

PubMed

Raty, Jean Yves; Zhang, Wei; Luckas, Jennifer; Chen, Chao; Mazzarello, Riccardo; Bichara, Christophe; Wuttig, Matthias

2015-06-24

Aging is a ubiquitous phenomenon in glasses. In the case of phase-change materials, it leads to a drift in the electrical resistance, which hinders the development of ultrahigh density storage devices. Here we elucidate the aging process in amorphous GeTe, a prototypical phase-change material, by advanced numerical simulations, photothermal deflection spectroscopy and impedance spectroscopy experiments. We show that aging is accompanied by a progressive change of the local chemical order towards the crystalline one. Yet, the glass evolves towards a covalent amorphous network with increasing Peierls distortion, whose structural and electronic properties drift away from those of the resonantly bonded crystal. This behaviour sets phase-change materials apart from conventional glass-forming systems, which display the same local structure and bonding in both phases.

Nanoscale diffractive probing of strain dynamics in ultrafast transmission electron microscopy

PubMed Central

Feist, Armin; Rubiano da Silva, Nara; Liang, Wenxi; Ropers, Claus; Schäfer, Sascha

2018-01-01

The control of optically driven high-frequency strain waves in nanostructured systems is an essential ingredient for the further development of nanophononics. However, broadly applicable experimental means to quantitatively map such structural distortion on their intrinsic ultrafast time and nanometer length scales are still lacking. Here, we introduce ultrafast convergent beam electron diffraction with a nanoscale probe beam for the quantitative retrieval of the time-dependent local deformation gradient tensor. We demonstrate its capabilities by investigating the ultrafast acoustic deformations close to the edge of a single-crystalline graphite membrane. Tracking the structural distortion with a 28-nm/700-fs spatio-temporal resolution, we observe an acoustic membrane breathing mode with spatially modulated amplitude, governed by the optical near field structure at the membrane edge. Furthermore, an in-plane polarized acoustic shock wave is launched at the membrane edge, which triggers secondary acoustic shear waves with a pronounced spatio-temporal dependency. The experimental findings are compared to numerical acoustic wave simulations in the continuous medium limit, highlighting the importance of microscopic dissipation mechanisms and ballistic transport channels. PMID:29464187

Nanoscale diffractive probing of strain dynamics in ultrafast transmission electron microscopy.

PubMed

Feist, Armin; Rubiano da Silva, Nara; Liang, Wenxi; Ropers, Claus; Schäfer, Sascha

2018-01-01

The control of optically driven high-frequency strain waves in nanostructured systems is an essential ingredient for the further development of nanophononics. However, broadly applicable experimental means to quantitatively map such structural distortion on their intrinsic ultrafast time and nanometer length scales are still lacking. Here, we introduce ultrafast convergent beam electron diffraction with a nanoscale probe beam for the quantitative retrieval of the time-dependent local deformation gradient tensor. We demonstrate its capabilities by investigating the ultrafast acoustic deformations close to the edge of a single-crystalline graphite membrane. Tracking the structural distortion with a 28-nm/700-fs spatio-temporal resolution, we observe an acoustic membrane breathing mode with spatially modulated amplitude, governed by the optical near field structure at the membrane edge. Furthermore, an in-plane polarized acoustic shock wave is launched at the membrane edge, which triggers secondary acoustic shear waves with a pronounced spatio-temporal dependency. The experimental findings are compared to numerical acoustic wave simulations in the continuous medium limit, highlighting the importance of microscopic dissipation mechanisms and ballistic transport channels.

Understanding Local Structure Globally in Earth Science Remote Sensing Data Sets

NASA Technical Reports Server (NTRS)

Braverman, Amy; Fetzer, Eric

2007-01-01

Empirical probability distributions derived from the data are the signatures of physical processes generating the data. Distributions defined on different space-time windows can be compared and differences or changes can be attributed to physical processes. This presentation discusses on ways to reduce remote sensing data in a way that preserves information, focusing on the rate-distortion theory and using the entropy-constrained vector quantization algorithm.

Reflection Spectra of Distorted Cholesteric Liquid Crystal Structures in Cells with Interdigitated Electrodes (Postprint)

DTIC Science & Technology

2014-07-01

adjusting the magnitude of the electric field. 15. SUBJECT TERMS liquid crystals , liquid- crystal devices, Bragg reflectors, optical properties, chiral ...160.3710) Liquid crystals ; (230.3720) Liquid- crystal devices; (230.1480) Bragg reflectors; (160.4760) Optical properties; (160.1585) Chiral media...White, and T. J. Bunning, “Local optical spectra and texture for chiral nematic liquid crystals in cells with interdigitated electrodes,” Mol

Studies of the spin Hamiltonian parameters and local structure for ZnO:Cu2+.

PubMed

Wu, Shao-Yi; Wei, Li-Hua; Zhang, Zhi-Hong; Wang, Xue-Feng; Hu, Yue-Xia

2008-12-15

The spin Hamiltonian parameters (the g factors and the hyperfine structure constants) and local structure for ZnO:Cu2+ are theoretically studied from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach due to the significant covalency of the [CuO4](6-) cluster. According to the investigations, the impurity Cu2+ is suggested not to locate on the ideal Zn2+ site in ZnO but to undergo a slight outward displacement (approximately 0.01 angstroms) away from the ligand triangle along C3 axis. The calculated spin Hamiltonian parameters are in good agreement with the observed values. The validity of the above impurity displacement is also discussed.

Local structure of In0.5Ga0.5As from joint high-resolution and differential pair distribution function analysis

NASA Astrophysics Data System (ADS)

Petkov, V.; Jeong, I.-K.; Mohiuddin-Jacobs, F.; Proffen, Th.; Billinge, S. J. L.; Dmowski, W.

2000-07-01

High resolution total and indium differential atomic pair distribution functions (PDFs) for In0.5Ga0.5As alloys have been obtained by high energy and anomalous x-ray diffraction experiments, respectively. The first peak in the total PDF is resolved as a doublet due to the presence of two distinct bond lengths, In-As and Ga-As. The In differential PDF, which involves only atomic pairs containing In, yields chemical specific information and helps ease the structure data interpretation. Both PDFs have been fit with structure models and the way in that the underlying cubic zinc-blende lattice of In0.5Ga0.5As semiconductor alloy distorts locally to accommodate the distinct In-As and Ga-As bond lengths present has been quantified.

SU-F-J-166: Volumetric Spatial Distortions Comparison for 1.5 Tesla Versus 3 Tesla MRI for Gamma Knife Radiosurgery Scans Using Frame Marker Fusion and Co-Registration Modes

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

Neyman, G

Purpose: To compare typical volumetric spatial distortions for 1.5 Tesla versus 3 Tesla MRI Gamma Knife radiosurgery scans in the frame marker fusion and co-registration frame-less modes. Methods: Quasar phantom by Modus Medical Devices Inc. with GRID image distortion software was used for measurements of volumetric distortions. 3D volumetric T1 weighted scans of the phantom were produced on 1.5 T Avanto and 3 T Skyra MRI Siemens scanners. The analysis was done two ways: for scans with localizer markers from the Leksell frame and relatively to the phantom only (simulated co-registration technique). The phantom grid contained a total of 2002more » vertices or control points that were used in the assessment of volumetric geometric distortion for all scans. Results: Volumetric mean absolute spatial deviations relatively to the frame localizer markers for 1.5 and 3 Tesla machine were: 1.39 ± 0.15 and 1.63 ± 0.28 mm with max errors of 1.86 and 2.65 mm correspondingly. Mean 2D errors from the Gamma Plan were 0.3 and 1.0 mm. For simulated co-registration technique the volumetric mean absolute spatial deviations relatively to the phantom for 1.5 and 3 Tesla machine were: 0.36 ± 0.08 and 0.62 ± 0.13 mm with max errors of 0.57 and 1.22 mm correspondingly. Conclusion: Volumetric spatial distortions are lower for 1.5 Tesla versus 3 Tesla MRI machines localized with markers on frames and significantly lower for co-registration techniques with no frame localization. The results show the advantage of using co-registration technique for minimizing MRI volumetric spatial distortions which can be especially important for steep dose gradient fields typically used in Gamma Knife radiosurgery. Consultant for Elekta AB.« less

Ba3M Ir2O9 hexagonal perovskites in the light of spin-orbit coupling and local structural distortions

NASA Astrophysics Data System (ADS)

Nag, Abhishek; Bhowal, Sayantika; Bert, F.; Hillier, A. D.; Itoh, M.; Carlomagno, Ilaria; Meneghini, C.; Sarkar, T.; Mathieu, R.; Dasgupta, I.; Ray, Sugata

2018-02-01

Spin-orbit coupling (SOC) is found to be crucial for understanding the magnetic and electronic properties of 5 d transition metal oxides. In 5 d systems, with Ir5 + ions, where ideally a nonmagnetic J =0 ground state is expected to be stabilized in the presence of strong SOC, often spontaneous moments are generated due to hopping induced superexchange. This effect is more pronounced when the Ir atoms are close by, as in systems with Ir2O9 dimers in 6 H Ba3M Ir2O9 compounds where magnetism is an outcome of complex Ir-O-Ir exchange paths, and is strongly influenced by the presence of local distortions. We find that subtle variations in the local structure of Ba3M Ir2O9 (M = Mg, Sr, and Ca) lead to markedly different magnetic properties. While SOC plays a pivotal role in explaining the insulating ground states of these systems, it is seen that Ba3MgIr2O9 , having a P 63 /m m c symmetry, does not order down to low temperature despite having antiferromagnetic exchange interactions, while Ba3CaIr2O9 shows weak dimer-like features and stabilizes in C 2 /c' magnetic configuration with no net moment, and Ba3SrIr2O9 possesses a ground state corresponding to the magnetic space group C 2'/c' and exhibits ferromagnet-like features.

Theoretical prediction of welding distortion in large and complex structures

NASA Astrophysics Data System (ADS)

Deng, De-An

2010-06-01

Welding technology is widely used to assemble large thin plate structures such as ships, automobiles, and passenger trains because of its high productivity. However, it is impossible to avoid welding-induced distortion during the assembly process. Welding distortion not only reduces the fabrication accuracy of a weldment, but also decreases the productivity due to correction work. If welding distortion can be predicted using a practical method beforehand, the prediction will be useful for taking appropriate measures to control the dimensional accuracy to an acceptable limit. In this study, a two-step computational approach, which is a combination of a thermoelastic-plastic finite element method (FEM) and an elastic finite element with consideration for large deformation, is developed to estimate welding distortion for large and complex welded structures. Welding distortions in several representative large complex structures, which are often used in shipbuilding, are simulated using the proposed method. By comparing the predictions and the measurements, the effectiveness of the two-step computational approach is verified.

Effect of pressure on the tetragonal distortion in TiH2: a first-principles study

NASA Astrophysics Data System (ADS)

de Coss, R.; Quijano, R.; Singh, D. J.

2009-03-01

The transition metal dihydride TiH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Early electronic band structure calculations have shown that TiH2 in the cubic phase display a nearly flat double degenerated band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. Nevertheless, recently we have show that the instability of fcc-TiH2 is likely to be related with a van Hove singularity. In the present work, we have performed ab-initio calculations of the electronic structure and the tetragonal distortion for TiH2 under pressure (0-30 GPa). We found that the fcc-fct energy barrier and the tetragonal distortion increases with pressure. The evolution of the tetragonal distortion is analyzed in terms of the electronic band structure. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 49985.

Conceptual distortions of hand structure are robust to changes in stimulus information.

PubMed

Ambroziak, Klaudia B; Tamè, Luigi; Longo, Matthew R

2018-05-01

Previous studies showed stereotyped distortions in hand representations. People judge their knuckles as farther forward in the hand than they actually are. The cause of this bias remains unclear. We tested whether both visual and tactile information contribute to the bias. In Experiment 1, participants judged the location of their knuckles by pointing to the location on their palm with: (1) a metal baton (using vision and touch), (2) a metal baton while blindfolded (using touch), or (3) a laser pointer (using vision). Distal mislocalisations were found in all conditions. In Experiment 2, we investigated whether judgments are influenced by visual landmarks such as creases. Participants localized their knuckles on either a photograph of their palm or a silhouette. Distal mislocalisations were apparent in both conditions. These results show that distal biases are resistant to changes in stimulus information, suggesting that such mislocalisations reflect a conceptual mis-representation of hand structure. Copyright © 2018 Elsevier Inc. All rights reserved.

The "Majority Illusion" in Social Networks

PubMed Central

Lerman, Kristina; Yan, Xiaoran; Wu, Xin-Zeng

2016-01-01

Individual’s decisions, from what product to buy to whether to engage in risky behavior, often depend on the choices, behaviors, or states of other people. People, however, rarely have global knowledge of the states of others, but must estimate them from the local observations of their social contacts. Network structure can significantly distort individual’s local observations. Under some conditions, a state that is globally rare in a network may be dramatically over-represented in the local neighborhoods of many individuals. This effect, which we call the “majority illusion,” leads individuals to systematically overestimate the prevalence of that state, which may accelerate the spread of social contagions. We develop a statistical model that quantifies this effect and validate it with measurements in synthetic and real-world networks. We show that the illusion is exacerbated in networks with a heterogeneous degree distribution and disassortative structure. PMID:26886112

Heme Distortions in Sperm-Whale Carbonmonoxy Myoglobin: Correlations between Rotational Strengths and Heme Distortions in MD-Generated Structures

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

KIEFL,CHRISTOPH; SCREERAMA,NARASIMHA; LU,YI

2000-07-13

The authors have investigated the effects of heme rotational isomerism in sperm-whale carbonmonoxy myoglobin using computational techniques. Several molecular dynamics simulations have been performed for the two rotational isomers A and B, which are related by a 180{degree} rotation around the {alpha}-{gamma} axis of the heme, of sperm-whale carbonmonoxy myoglobin in water. Both neutron diffraction and NMR structures were used as starting structures. In the absence of an experimental structure, the structure of isomer B was generated by rotating the heme in the structure of isomer A. Distortions of the heme from planarity were characterized by normal coordinate structural decompositionmore » and by the angle of twist of the pyrrole rings from the heme plane. The heme distortions of the neutron diffraction structure were conserved in the MD trajectories, but in the NMR-based trajectories, where the heme distortions are less well defined, they differ from the original heme deformations. The protein matrix induced similar distortions on the heroes in orientations A and B. The results suggest that the binding site prefers a particular macrocycle conformation, and a 180{degree} rotation of the heme does not significantly alter the protein's preference for this conformation. The intrinsic rotational strengths of the two Soret transitions, separated according to their polarization in the heme plane, show strong correlations with the ruf-deformation and the average twist angle of the pyrrole rings. The total rotational strength, which includes contributions from the chromophores in the protein, shows a weaker correlation with heme distortions.« less

Improved distorted wave theory with the localized virial conditions

NASA Astrophysics Data System (ADS)

Hahn, Y. K.; Zerrad, E.

2009-12-01

The distorted wave theory is operationally improved to treat the full collision amplitude, such that the corrections to the distorted wave Born amplitude can be systematically calculated. The localized virial conditions provide the tools necessary to test the quality of successive approximations at each stage and to optimize the solution. The details of the theoretical procedure are explained in concrete terms using a collisional ionization model and variational trial functions. For the first time, adjustable parameters associated with an approximate scattering solution can be fully determined by the theory. A small number of linear parameters are introduced to examine the convergence property and the effectiveness of the new approach.

Effect of structural distortion on the electronic band structure of NaOsO3 studied within density functional theory and a three-orbital model

NASA Astrophysics Data System (ADS)

Mohapatra, Shubhajyoti; Bhandari, Churna; Satpathy, Sashi; Singh, Avinash

2018-04-01

Effects of the structural distortion associated with the OsO6 octahedral rotation and tilting on the electronic band structure and magnetic anisotropy energy for the 5 d3 compound NaOsO3 are investigated using the density functional theory (DFT) and within a three-orbital model. Comparison of the essential features of the DFT band structures with the three-orbital model for both the undistorted and distorted structures provides insight into the orbital and directional asymmetry in the electron hopping terms resulting from the structural distortion. The orbital mixing terms obtained in the transformed hopping Hamiltonian resulting from the octahedral rotations are shown to account for the fine features in the DFT band structure. Staggered magnetization and the magnetic character of states near the Fermi energy indicate weak coupling behavior.

Structural, microstructural and vibrational analyses of the monoclinic tungstate BiLuWO6

NASA Astrophysics Data System (ADS)

Ait Ahsaine, H.; Taoufyq, A.; Patout, L.; Ezahri, M.; Benlhachemi, A.; Bakiz, B.; Villain, S.; Guinneton, F.; Gavarri, J.-R.

2014-10-01

The bismuth lutetium tungstate phase BiLuWO6 has been prepared using a solid state route with stoichiometric mixtures of oxide precursors. The obtained polycrystalline phase has been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Raman spectroscopy. In the first step, the crystal structure has been refined using Rietveld method: the crystal cell was resolved using monoclinic system (parameters a, b, c, β) with space group A2/m. SEM images showed the presence of large crystallites with a constant local nominal composition (BiLuW). TEM analyses showed that the actual local structure could be better represented by a superlattice (a, 2b, c, β) associated with space groups P2 or P2/m. The Raman spectroscopy showed the presence of vibrational bands similar to those observed in the compounds BiREWO6 with RE=Y, Gd, Nd. However, these vibrational bands were characterized by large full width at half maximum, probably resulting from the long range Bi/Lu disorder and local WO6 octahedron distortions in the structure.

Fluorescence X-ray absorption spectroscopy using a Ge pixel array detector: application to high-temperature superconducting thin-film single crystals.

PubMed

Oyanagi, H; Tsukada, A; Naito, M; Saini, N L; Lampert, M O; Gutknecht, D; Dressler, P; Ogawa, S; Kasai, K; Mohamed, S; Fukano, A

2006-07-01

A Ge pixel array detector with 100 segments was applied to fluorescence X-ray absorption spectroscopy, probing the local structure of high-temperature superconducting thin-film single crystals (100 nm in thickness). Independent monitoring of pixel signals allows real-time inspection of artifacts owing to substrate diffractions. By optimizing the grazing-incidence angle theta and adjusting the azimuthal angle phi, smooth extended X-ray absorption fine structure (EXAFS) oscillations were obtained for strained (La,Sr)2CuO4 thin-film single crystals grown by molecular beam epitaxy. The results of EXAFS data analysis show that the local structure (CuO6 octahedron) in (La,Sr)2CuO4 thin films grown on LaSrAlO4 and SrTiO3 substrates is uniaxially distorted changing the tetragonality by approximately 5 x 10(-3) in accordance with the crystallographic lattice mismatch. It is demonstrated that the local structure of thin-film single crystals can be probed with high accuracy at low temperature without interference from substrates.

Electronic and local atomistic structure of MgSiO3 glass under pressure: a study of X-ray Raman scattering at the silicon and magnesium L-edges

NASA Astrophysics Data System (ADS)

Fukui, Hiroshi; Hiraoka, Nozomu

2018-02-01

We applied X-ray Raman scattering technique to MgSiO3 glass, a precursor to magnesium silicate melts, with respect to magnesium and silicon under high-pressure conditions as well as some polycrystalline phases of MgSiO3 at ambient conditions. We also performed ab initio calculations to interpret the X-ray Raman spectra. Experimentally obtained silicon L-edge spectra indicate that the local environment around silicon started changing at pressure above 10 GPa, where the electronic structure of oxygen is known to change. In contrast, the shape of the magnesium L-edge spectrum changed below 10 GPa. This indicates that the magnesium sites in MgSiO3 glass first distort and that the local structure around magnesium shows a wide variation under pressure. The framework structure consisting of silicon and oxygen changed above 10 GPa, where the coordination number of silicon was more than four. Our results imply that 6-oxygen-coordinated silicon was formed above 20 GPa.

Mapping polaronic states and lithiation gradients in individual V2O5 nanowires

PubMed Central

De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng; Parija, Abhishek; Jaye, Cherno; Wangoh, Linda; Wang, Jian; Fischer, Daniel A.; Piper, Louis F. J.; Prendergast, David; Banerjee, Sarbajit

2016-01-01

The rapid insertion and extraction of Li ions from a cathode material is imperative for the functioning of a Li-ion battery. In many cathode materials such as LiCoO2, lithiation proceeds through solid-solution formation, whereas in other materials such as LiFePO4 lithiation/delithiation is accompanied by a phase transition between Li-rich and Li-poor phases. We demonstrate using scanning transmission X-ray microscopy (STXM) that in individual nanowires of layered V2O5, lithiation gradients observed on Li-ion intercalation arise from electron localization and local structural polarization. Electrons localized on the V2O5 framework couple to local structural distortions, giving rise to small polarons that serves as a bottleneck for further Li-ion insertion. The stabilization of this polaron impedes equilibration of charge density across the nanowire and gives rise to distinctive domains. The enhancement in charge/discharge rates for this material on nanostructuring can be attributed to circumventing challenges with charge transport from polaron formation. PMID:27349567

Effect of rare-earth ion size on local electron structure in RBa 2Cu 3O 7- δ (R = Tm, Dy, Gd, Eu, Nd and Y) superconductors: A positron study

NASA Astrophysics Data System (ADS)

Chen, Zhenping; Zhang, Jincang; Su, Yuling; Xue, Yuncai; Cao, Shixun

2006-02-01

The effects of rare-earth ionic size on the local electron structure, lattice parameters and superconductivity have been investigated by positron annihilation technique (PAT) and related experiments for RBa 2Cu 3O 7- δ (R = Tm, Dy, Gd, Eu, Nd and Y) superconductors. The local electron density ne is evaluated as a function of the rare-earth radius. The results show that both the bulk-lifetime τB and the defect lifetime τ2 increase with increasing rare-earth ionic radius, while the local electron density ne decrease with increasing rare-earth ionic radius. These results prove that the changes of ne, the degree of orthorhombic distortion and the coupling between the Cu-O chains and the CuO 2 planes all have an effect on the superconductivity of RBa 2Cu 3O 7- δ systems.

Cytochrome C in a dry trehalose matrix: structural and dynamical effects probed by x-ray absorption spectroscopy.

PubMed

Giachini, Lisa; Francia, Francesco; Cordone, Lorenzo; Boscherini, Federico; Venturoli, Giovanni

2007-02-15

We report on the structure and dynamics of the Fe ligand cluster of reduced horse heart cytochrome c in solution, in a dried polyvinyl alcohol (PVA) film, and in two trehalose matrices characterized by different contents of residual water. The effect of the solvent/matrix environment was studied at room temperature using Fe K-edge x-ray absorption fine structure (XAFS) spectroscopy. XAFS data were analyzed by combining ab initio simulations and multi-parameter fitting in an attempt to disentangle structural from disorder parameters. Essentially the same structural and disorder parameters account adequately for the XAFS spectra measured in solution, both in the absence and in the presence of glycerol, and in the PVA film, showing that this polymer interacts weakly with the embedded protein. Instead, incorporation in trehalose leads to severe structural changes, more prominent in the more dried matrix, consisting of 1), an increase up to 0.2 A of the distance between Fe and the imidazole N atom of the coordinating histidine residue and 2), an elongation up to 0.16 A of the distance between Fe and the fourth-shell C atoms of the heme pyrrolic units. These structural distortions are accompanied by a substantial decrease of the relative mean-square displacements of the first ligands. In the extensively dried trehalose matrix, extremely low values of the Debye Waller factors are obtained for the pyrrolic and for the imidazole N atoms. This finding is interpreted as reflecting a drastic hindering in the relative motions of the Fe ligand cluster atoms and an impressive decrease in the static disorder of the local Fe structure. It appears, therefore, that the dried trehalose matrix dramatically perturbs the energy landscape of cytochrome c, giving rise, at the level of local structure, to well-resolved structural distortions and restricting the ensemble of accessible conformational substates.

Pressure–Temperature Phase Diagram Reveals Spin–Lattice Interactions in Co[N(CN) 2 ] 2

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

Musfeldt, J. L.; O’Neal, K. R.; Brinzari, T. V.

2017-04-07

Diamond anvil cell techniques, synchrotron-based infrared and Raman spectroscopies, and lattice dynamics calculations are combined with prior magnetic property work to reveal the pressure–temperature phase diagram of Co[N(CN)2]2. The second-order structural boundaries converge on key areas of activity involving the spin state exposing how the pressure-induced local lattice distortions trigger the ferromagnetic → antiferromagnetic transition in this quantum material.

Polar Cation Ordering: A Route to Introducing >10% Bond Strain Into Layered Oxide Films

DOE PAGES

Nelson-Cheeseman, Brittany B.; Zhou, Hua; Balachandran, Prasanna V.; ...

2014-09-05

The 3d transition metal (M) perovskite oxides exhibit a remarkable array of properties, including novel forms of superconductivity, magnetism and multiferroicity. Strain can have a profound effect on many of these properties. This is due to the localized nature of the M 3d orbitals, where even small changes in the M–O bond lengths and M–O–M bond angles produced by strain can be used to tune the 3d– O 2p hybridization, creating large changes in electronic structure. We present a new route to strain the M–O bonds in epitaxial two-dimensional perovskite films by tailoring local electrostatic dipolar interactions within every formulamore » unit via atomic layer-by-layer synthesis. The response of the O anions to the resulting dipole electric fields distorts the M–O bonds by more than 10%, without changing substrate strain or chemical composition. We found that this distortion is largest for the apical oxygen atoms (O ap), and alters the transition metal valence state via self-doping without chemical substitution.« less

Magnetically driven negative thermal expansion in antiperovskite Ga1-xMnxN0.8Mn3 (0.1 ≤ x ≤ 0.3)

NASA Astrophysics Data System (ADS)

Guo, X. G.; Lin, J. C.; Tong, P.; Wang, M.; Wu, Y.; Yang, C.; Song, B.; Lin, S.; Song, W. H.; Sun, Y. P.

2015-11-01

Negative thermal expansion (NTE) was investigated for Ga1-xMnxN0.8Mn3 (0.1 ≤ x ≤ 0.3). As x increases, the temperature range where lattice contracts upon heating becomes broad and shifts to lower temperatures. The coefficient of linear thermal expansion beyond -40 ppm/K with a temperature interval of ˜50 K was obtained around room temperature in x = 0.2 and 0.25. Local lattice distortion which was thought to be intimately related to NTE is invisible in the X-ray pair distribution function of x = 0.3. Furthermore, a zero-field-cooling exchange bias was observed as a result of competing ferromagnetic (FM) and antiferromagnetic (AFM) orders. The concomitant FM order serves as an impediment to the growth of the AFM order, and thus broadens the temperature range of NTE. Our result suggests that NTE can be achieved in antiperovskite manganese nitrides by manipulating the magnetic orders without distorting the local structure.

Transient Signal Distortion and Coupling in Multilayer Multiconductor MIC Microstrips

DTIC Science & Technology

1990-05-22

cess.ar1 and identify by block number) I FIELD GROUP I $..)3-{; ’\\0-:: Transient signals, distortion, dispersion, microstrip J 1 i nes , multi...printed circuit design; complex microstrip structures {multiple lines and/or dielectric layers), coupling between lines, distortion of non -periodic...signals on complex structures, and a new method to control coupling on multilayer structures, as well as presenting numerical results for each of these

Joint denoising and distortion correction of atomic scale scanning transmission electron microscopy images

NASA Astrophysics Data System (ADS)

Berkels, Benjamin; Wirth, Benedikt

2017-09-01

Nowadays, modern electron microscopes deliver images at atomic scale. The precise atomic structure encodes information about material properties. Thus, an important ingredient in the image analysis is to locate the centers of the atoms shown in micrographs as precisely as possible. Here, we consider scanning transmission electron microscopy (STEM), which acquires data in a rastering pattern, pixel by pixel. Due to this rastering combined with the magnification to atomic scale, movements of the specimen even at the nanometer scale lead to random image distortions that make precise atom localization difficult. Given a series of STEM images, we derive a Bayesian method that jointly estimates the distortion in each image and reconstructs the underlying atomic grid of the material by fitting the atom bumps with suitable bump functions. The resulting highly non-convex minimization problems are solved numerically with a trust region approach. Existence of minimizers and the model behavior for faster and faster rastering are investigated using variational techniques. The performance of the method is finally evaluated on both synthetic and real experimental data.

Compensation of X-ray mirror shape-errors using refractive optics

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

Sawhney, Kawal, E-mail: Kawal.sawhney@diamond.ac.uk; Laundy, David; Pape, Ian

2016-08-01

Focusing of X-rays to nanometre scale focal spots requires high precision X-ray optics. For nano-focusing mirrors, height errors in the mirror surface retard or advance the X-ray wavefront and after propagation to the focal plane, this distortion of the wavefront causes blurring of the focus resulting in a limit on the spatial resolution. We describe here the implementation of a method for correcting the wavefront that is applied before a focusing mirror using custom-designed refracting structures which locally cancel out the wavefront distortion from the mirror. We demonstrate in measurements on a synchrotron radiation beamline a reduction in the sizemore » of the focal spot of a characterized test mirror by a factor of greater than 10 times. This technique could be used to correct existing synchrotron beamline focusing and nanofocusing optics providing a highly stable wavefront with low distortion for obtaining smaller focus sizes. This method could also correct multilayer or focusing crystal optics allowing larger numerical apertures to be used in order to reduce the diffraction limited focal spot size.« less

Understanding the role of A-site and B-site cations on piezoelectric instability in lead--free (1-x) BaTiO3 -- xA(Cu1/3Nb2/3)O3 (A = Sr, Ca, Ba) solid solutions

NASA Astrophysics Data System (ADS)

Maurya, Deepam; Zhou, Yuan; Priya, Shashank

2013-03-01

This study provides fundamental understanding of the enhanced piezoelectric instability in lead-free piezoelectric (1-x) BaTiO3-xA(Cu1/3Nb2/3) O3(A: Sr, Ba and Ca and x = 0.0-0.03) solid solutions. These compositions were found to exhibit large longitudinal piezoelectric constant (d33) of ~330 pC/N and electromechanical planar coupling constant (kp) ~ 46% at room temperature. The X-ray diffraction coupled with atomic pair distribution functions (PDF)s indicated increase in local polarization. Raman scattering and electron paramagnetic resonance (EPR) analysis revealed that substitutions on A and B-site both substantially perturbed the local octahedral dynamics and resulted in localized nano polar regions with lower symmetry. The presence of nano domains and local structural distortions smears the Curie peak resulting in diffuse order-disorder type phase transitions. The effect of these distortions on the variations in physical property was modeled and analyzed within the context of nanodomains and phase transitions. *spriya@vt.edu The financial support from National Science Foundation and Office of Basic Energy Science, Department of Energy (Microscopy analysis) is gratefully acknowledged. The authors would also like to acknowledge the support from KIMS (new piezoelectric)

Strain and curvature induced evolution of electronic band structures in twisted graphene bilayer.

PubMed

Yan, Wei; He, Wen-Yu; Chu, Zhao-Dong; Liu, Mengxi; Meng, Lan; Dou, Rui-Fen; Zhang, Yanfeng; Liu, Zhongfan; Nie, Jia-Cai; He, Lin

2013-01-01

It is well established that strain and geometry could affect the band structure of graphene monolayer dramatically. Here we study the evolution of local electronic properties of a twisted graphene bilayer induced by a strain and a high curvature, which are found to strongly affect the local band structures of the twisted graphene bilayer. The energy difference of the two low-energy van Hove singularities decreases with increasing lattice deformation and the states condensed into well-defined pseudo-Landau levels, which mimic the quantization of massive chiral fermions in a magnetic field of about 100 T, along a graphene wrinkle. The joint effect of strain and out-of-plane distortion in the graphene wrinkle also results in a valley polarization with a significant gap. These results suggest that strained graphene bilayer could be an ideal platform to realize the high-temperature zero-field quantum valley Hall effect.

Study of distorted octahedral structure in 3d transition metal complexes using XAFS

NASA Astrophysics Data System (ADS)

Gaur, A.; Nitin Nair, N.; Shrivastava, B. D.; Das, B. K.; Chakrabortty, Monideepa; Jha, S. N.; Bhattacharyya, D.

2018-01-01

Distortion in octahedral structure of 3d transition metal complexes (Mn, Fe, Co, Ni, Cu, Zn) has been studied using XAFS showing divergent nature of Cu complex. EXAFS analysis showed elongated metal-oxygen bonds for Cu complex leading to more distorted structure. Derivative XANES spectrum at Cu K-edge exhibits splitting of main edge which is correlated to elongated Cu-O bond length. Using these coordination geometry around metal centers, theoretical XANES spectra have been generated and features observed have been correlated to the corresponding metals p-DOS. It has been shown that distorted octahedral field in Cu complex is responsible for splitting of p-DOS.

Linear Instability of a Uni-Directional Transversely Sheared Mean Flow

NASA Technical Reports Server (NTRS)

Wundrow, David W.

1996-01-01

The effect of spanwise-periodic mean-flow distortions (i.e. streamwise-vortex structures) on the evolution of small-amplitude, single-frequency instability waves in an otherwise two-dimensional shear flow is investigated. The streamwise-vortex structures are taken to be just weak enough so that the spatially growing instability waves behave (locally) like linear perturbations about a uni-directional transversely sheared mean flow. Numerical solutions are computed and discussed for both the mean flow and the instability waves. The influence of the streamwise-vortex wavelength on the properties of the most rapidly growing instability wave is also discussed.

X-ray absorption spectroscopy and neutron diffraction study of the perovskite-type rare-earth cobaltites

NASA Astrophysics Data System (ADS)

Sikolenko, V.; Efimova, E.; Franz, A.; Ritter, C.; Troyanchuk, I. O.; Karpinsky, D.; Zubavichus, Y.; Veligzhanin, A.; Tiutiunnikov, S. I.; Sazonov, A.; Efimov, V.

2018-05-01

Correlations between local and long-range structure distortions in the perovskite-type RE1-xSrxCoO3-δ (RE = La, Pr, Nd; x = 0.0 and 0.5) compounds have been studied at room temperature by extended X-ray absorption fine structure (EXAFS) at the Co K-edge and high-resolution neutron powder diffraction (NPD). The use of two complementary experimental techniques allowed us to explore the influence of the type of rare-earth element and strontium substitution on unusual behavior of static and dynamic features of both the Co-O bond lengths.

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

Levin, I.; Laws, W. J.; Wang, D.

A crystal-chemical framework has been proposed for the design of pseudocubic perovskites with nanoscale ferroelectric order, and its applicability has been demonstrated using a series of representative solid solutions that combined ferroelectric (K0.5Bi0.5TiO3, BaTiO3, and PbTiO3) and antiferroelectric (Nd-substituted BiFeO3) end members. The pseudocubic structures obtained in these systems exhibited distortions that were coherent on a scale ranging from sub-nanometer to tens of nanometers, but, in all cases, the macroscopic distortion remained unresolvable even if using high-resolution X-ray powder diffraction. Different coherence lengths for the local atomic displacements account for the distinctly different dielectric, ferroelectric, and electromechanical properties exhibited bymore » the samples. The guidelines identified provide a rationale for chemically tuning the coherence length to obtain the desired functional response.« less

Inductive crystal field control in layered metal oxides with correlated electrons

DOE PAGES

Balachandran, P. V.; Cammarata, A.; Nelson-Cheeseman, B. B.; ...

2014-07-25

Here, we show that the NiO 6 crystal field energies can be tailored indirectly via heterovalent A cation ordering in layered (La,A) NiO 4 Ruddlesden-Popper (RP) oxides, where A = Sr, Ca, or Ba, using density functional calculations. We leverage as a driving force the electrostatic interactions between charged [LaO] 1+ and neutral [AO] 0 planes to inductively tune the Ni-O bond distortions, without intentional doping or epitaxial strain, altering the correlated d-orbital energies. We use this strategy to design cation ordered LaCaNiO 4 and LaBaNiO 4 with distortions favoring enhanced Ni e g orbital polarization, and find local electronicmore » structure signatures analogous to those in RP La-cuprates, i.e., parent phases of the high-temperature superconducting oxides.« less

Assessment of dosimetric impact of system specific geometric distortion in an MRI only based radiotherapy workflow for prostate

NASA Astrophysics Data System (ADS)

Gustafsson, C.; Nordström, F.; Persson, E.; Brynolfsson, J.; Olsson, L. E.

2017-04-01

Dosimetric errors in a magnetic resonance imaging (MRI) only radiotherapy workflow may be caused by system specific geometric distortion from MRI. The aim of this study was to evaluate the impact on planned dose distribution and delineated structures for prostate patients, originating from this distortion. A method was developed, in which computer tomography (CT) images were distorted using the MRI distortion field. The displacement map for an optimized MRI treatment planning sequence was measured using a dedicated phantom in a 3 T MRI system. To simulate the distortion aspects of a synthetic CT (electron density derived from MR images), the displacement map was applied to CT images, referred to as distorted CT images. A volumetric modulated arc prostate treatment plan was applied to the original CT and the distorted CT, creating a reference and a distorted CT dose distribution. By applying the inverse of the displacement map to the distorted CT dose distribution, a dose distribution in the same geometry as the original CT images was created. For 10 prostate cancer patients, the dose difference between the reference dose distribution and inverse distorted CT dose distribution was analyzed in isodose level bins. The mean magnitude of the geometric distortion was 1.97 mm for the radial distance of 200-250 mm from isocenter. The mean percentage dose differences for all isodose level bins, were  ⩽0.02% and the radiotherapy structure mean volume deviations were  <0.2%. The method developed can quantify the dosimetric effects of MRI system specific distortion in a prostate MRI only radiotherapy workflow, separated from dosimetric effects originating from synthetic CT generation. No clinically relevant dose difference or structure deformation was found when 3D distortion correction and high acquisition bandwidth was used. The method could be used for any MRI sequence together with any anatomy of interest.

Assessment of dosimetric impact of system specific geometric distortion in an MRI only based radiotherapy workflow for prostate.

PubMed

Gustafsson, C; Nordström, F; Persson, E; Brynolfsson, J; Olsson, L E

2017-04-21

Dosimetric errors in a magnetic resonance imaging (MRI) only radiotherapy workflow may be caused by system specific geometric distortion from MRI. The aim of this study was to evaluate the impact on planned dose distribution and delineated structures for prostate patients, originating from this distortion. A method was developed, in which computer tomography (CT) images were distorted using the MRI distortion field. The displacement map for an optimized MRI treatment planning sequence was measured using a dedicated phantom in a 3 T MRI system. To simulate the distortion aspects of a synthetic CT (electron density derived from MR images), the displacement map was applied to CT images, referred to as distorted CT images. A volumetric modulated arc prostate treatment plan was applied to the original CT and the distorted CT, creating a reference and a distorted CT dose distribution. By applying the inverse of the displacement map to the distorted CT dose distribution, a dose distribution in the same geometry as the original CT images was created. For 10 prostate cancer patients, the dose difference between the reference dose distribution and inverse distorted CT dose distribution was analyzed in isodose level bins. The mean magnitude of the geometric distortion was 1.97 mm for the radial distance of 200-250 mm from isocenter. The mean percentage dose differences for all isodose level bins, were  ⩽0.02% and the radiotherapy structure mean volume deviations were  <0.2%. The method developed can quantify the dosimetric effects of MRI system specific distortion in a prostate MRI only radiotherapy workflow, separated from dosimetric effects originating from synthetic CT generation. No clinically relevant dose difference or structure deformation was found when 3D distortion correction and high acquisition bandwidth was used. The method could be used for any MRI sequence together with any anatomy of interest.

Geometrical Description of fractional quantum Hall quasiparticles

NASA Astrophysics Data System (ADS)

Park, Yeje; Yang, Bo; Haldane, F. D. M.

2012-02-01

We examine a description of fractional quantum Hall quasiparticles and quasiholes suggested by a recent geometrical approach (F. D. M. Haldane, Phys. Rev. Lett. 108, 116801 (2011)) to FQH systems, where the local excess electric charge density in the incompressible state is given by a topologically-quantized ``guiding-center spin'' times the Gaussian curvature of a ``guiding-center metric tensor'' that characterizes the local shape of the correlation hole around electrons in the fluid. We use a phenomenological energy function with two ingredients: the shear distortion energy of area-preserving distortions of the fluid, and a local (short-range) approximation to the Coulomb energy of the fluctuation of charge density associated with the Gaussian curvature. Quasiparticles and quasiholes of the 1/3 Laughlin state are modeled as ``punctures'' in the incompressible fluid which then relax by geometric distortion which generates Gaussian curvature, giving rise to the charge-density profile around the topological excitation.

Numerical simulations (2D) on the influence of pre-existing local structures and seismic source characteristics in earthquake-volcano interactions

NASA Astrophysics Data System (ADS)

Farías, Cristian; Galván, Boris; Miller, Stephen A.

2017-09-01

Earthquake triggering of hydrothermal and volcanic systems is ubiquitous, but the underlying processes driving these systems are not well-understood. We numerically investigate the influence of seismic wave interaction with volcanic systems simulated as a trapped, high-pressure fluid reservoir connected to a fluid-filled fault system in a 2-D poroelastic medium. Different orientations and earthquake magnitudes are studied to quantify dynamic and static stress, and pore pressure changes induced by a seismic event. Results show that although the response of the system is mainly dominated by characteristics of the radiated seismic waves, local structures can also play an important role on the system dynamics. The fluid reservoir affects the seismic wave front, distorts the static overpressure pattern induced by the earthquake, and concentrates the kinetic energy of the incoming wave on its boundaries. The static volumetric stress pattern inside the fault system is also affected by the local structures. Our results show that local faults play an important role in earthquake-volcanic systems dynamics by concentrating kinetic energy inside and acting as wave-guides that have a breakwater-like behavior. This generates sudden changes in pore pressure, volumetric expansion, and stress gradients. Local structures also influence the regional Coulomb yield function. Our results show that local structures affect the dynamics of volcanic and hydrothermal systems, and should be taken into account when investigating triggering of these systems from nearby or distant earthquakes.

Size effects on rhodium nanoparticles related to hydrogen-storage capability.

PubMed

Song, Chulho; Yang, Anli; Sakata, Osami; Kumara, L S R; Hiroi, Satoshi; Cui, Yi-Tao; Kusada, Kohei; Kobayashi, Hirokazu; Kitagawa, Hiroshi

2018-06-06

To unveil the origin of the hydrogen-storage properties of rhodium nanoparticles (Rh NPs), we investigated the electronic and crystal structures of the Rh NPs using various synchrotron based X-ray techniques. Electronic structure studies revealed that the hydrogen-storage capability of Rh NPs could be attributed to their more unoccupied d-DOSs than that of the bulk near the Fermi level. Crystal structure studies indicated that lattice distortion and mean-square displacement increase while coordination number decreases with decreasing particle size and the hydrogen-absorption capability of Rh NPs improves to a greater extent with increased structural disorder in the local structure than with that in the mean structure. The smallest Rh NPs, having the largest structural disorder/increased vacancy spaces and the smallest coordination number, exhibited excellent hydrogen-storage capacity. Finally, from the bond-orientational order analysis, we confirmed that the localized disordering is distributed more over the surface part than the core part and hydrogen can be trapped on the surface part of Rh NPs which increases with a decrease in NP diameter.

Hydration and Thermal Expansion in Anatase Nanoparticles

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

Zhu, He; Li, Qiang; Ren, Yang

A tunable thermal expansion is reported in nanosized anatase by taking advantage of surface hydration. The coefficient of thermal expansion of 4 nm TiO2 along a-axis is negative with a hydrated surface and is positive without a hydrated surface. High-energy synchrotron X-ray pair distribution function analysis combined with ab initio calculations on the specific hydrated surface are carried out to reveal the local structure distortion that is responsible for the unusual negative thermal expansion.

Quantification and Visualization of Variation in Anatomical Trees

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

Amenta, Nina; Datar, Manasi; Dirksen, Asger

This paper presents two approaches to quantifying and visualizing variation in datasets of trees. The first approach localizes subtrees in which significant population differences are found through hypothesis testing and sparse classifiers on subtree features. The second approach visualizes the global metric structure of datasets through low-distortion embedding into hyperbolic planes in the style of multidimensional scaling. A case study is made on a dataset of airway trees in relation to Chronic Obstructive Pulmonary Disease.

Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2

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

Trease, Nicole M.; Seymour, Ieuan D.; Radin, Maxwell D.

2016-11-22

The doping of Al into layered Li transition metal (TM) oxide cathode materials, LiTMO 2, is known to improve the structural and thermal stability, although the origin of the enhanced properties is not well understood. The effect of aluminum doping on layer stabilization has been investigated using a combination of techniques to measure the aluminum distribution in layered LiNi 0.8Co 0.15Al 0.05O 2 (NCA) over multiple length scales with 27Al and 7Li MAS NMR, local electrode atom probe (APT) tomography, X-ray and neutron diffraction, DFT, and SQUID magnetic susceptibility measurements. APT ion maps show a homogenous distribution of Ni, Co,more » Al and O 2 throughout the structure at the single particle level in agreement with the high-temperature phase diagram. 7Li and 27Al NMR indicates that the Ni 3+ ions undergo a dynamic Jahn-Teller (JT) distortion. 27Al NMR spectra indicate that the Al reduces the strain associated with the JT distortion, by preferential electronic ordering of the JT long bonds directed toward the Al 3+ ion. The ability to understand the complex atomic and orbital ordering around Al 3+ demonstrated in the current method will be useful for studying the local environment of Al 3+ in a range of transition metal oxide battery materials.« less

Identifying the Distribution of Al 3+ in LiNi 0.8 Co 0.15 Al 0.05 O 2

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

Trease, Nicole M.; Seymour, Ieuan D.; Radin, Maxwell D.

2016-10-07

The doping of Al into layered Li transition metal (TM) oxide cathode materials, LiTMO 2, is known to improve the structural and thermal stability, although the origin of the enhanced properties is not well understood. We have investigated the effect of aluminum doping on layer stabilization using a combination of techniques to measure the aluminum distribution in layered LiNi 0.8Co 0.15Al 0.05O 2 (NCA) over multiple length scales with 27Al and 7Li MAS NMR, local electron atom probe (LEAP) tomography, X-ray and neutron diffraction, DFT, and SQUID magnetic susceptibility measurements. LEAP tomographic maps show a homogenous distribution of Ni, Co,more » Al and O 2 throughout the structure at the particle level in agreement with the hightemperature phase diagram. 7Li and 27Al NMR indicates that the Ni 3+ ions undergo a dynamic Jahn-Teller (JT) distortion. 27Al NMR spectra indicate that the Al reduces the strain associated with the JT distortion, by preferential electronic ordering of the JT long bonds directed toward the Al 3+ ion. Our ability to understand the complex atomic and orbital ordering around Al 3+ demonstrated in the current method will be useful for studying the local environment of Al 3+ in a range of transition metal oxide battery materials.« less

Structural Evolution of Iron Antimonides from Amorphous Precursors to Crystalline Products Studied by Total Scattering Techniques.

PubMed

Bauers, Sage R; Wood, Suzannah R; Jensen, Kirsten M Ø; Blichfeld, Anders B; Iversen, Bo B; Billinge, Simon J L; Johnson, David C

2015-08-05

Homogeneous reaction precursors may be used to form several solid-state compounds inaccessible by traditional synthetic routes, but there has been little development of techniques that allow for a priori prediction of what may crystallize in a given material system. Here, the local structures of FeSbx designed precursors are determined and compared with the structural motifs of their crystalline products. X-ray total scattering and atomic pair distribution function (PDF) analysis are used to show that precursors that first nucleate a metastable FeSb3 compound share similar local structure to the product. Interestingly, precursors that directly crystallize to thermodynamically stable FeSb2 products also contain local structural motifs of the metastable phase, despite their compositional disagreement. While both crystalline phases consist of distorted FeSb6 octahedra with Sb shared between either two or three octahedra as required for stoichiometry, a corner-sharing arrangement indicative of AX3-type structures is the only motif apparent in the PDF of either precursor. Prior speculation was that local composition controlled which compounds nucleate from amorphous intermediates, with different compositions favoring different local arrangements and hence different products. This data suggests that local environments in these amorphous intermediates may not be very sensitive to overall composition. This can provide insight into potential metastable phases which may form in a material system, even with a precursor that does not crystallize to the kinetically stabilized product. Determination of local structure in homogeneous amorphous reaction intermediates from techniques such as PDF can be a valuable asset in the development of systematic methods to prepare targeted solid-state compounds from designed precursors.

An Evaluation of Cosmological Models from the Expansion and Growth of Structure Measurements

NASA Astrophysics Data System (ADS)

Zhai, Zhongxu; Blanton, Michael; Slosar, Anže; Tinker, Jeremy

2017-12-01

We compare a large suite of theoretical cosmological models to observational data from the cosmic microwave background, baryon acoustic oscillation measurements of expansion, Type Ia supernova measurements of expansion, redshift space distortion measurements of the growth of structure, and the local Hubble constant. Our theoretical models include parametrizations of dark energy as well as physical models of dark energy and modified gravity. We determine the constraints on the model parameters, incorporating the redshift space distortion data directly in the analysis. To determine whether models can be ruled out, we evaluate the p-value (the probability under the model of obtaining data as bad or worse than the observed data). In our comparison, we find the well-known tension of H 0 with the other data; no model resolves this tension successfully. Among the models we consider, the large-scale growth of structure data does not affect the modified gravity models as a category particularly differently from dark energy models; it matters for some modified gravity models but not others, and the same is true for dark energy models. We compute predicted observables for each model under current observational constraints, and identify models for which future observational constraints will be particularly informative.

X-ray absorption investigation of local structural disorder in Ni 1-xFe x (x=0.10, 0.20, 0.35, and 0.50) alloys

DOE PAGES

Zhang, Fuxiang X.; Jin, Ke; Zhao, Shijun; ...

2017-04-27

Defect energetics in structural materials has long been recognized to be affected by specific alloy compositions. Significantly enhanced radiation resistance has recently been observed in concentrated solid-solution alloys. However, the link between local structural disorder and modified defect dynamics in solid solutions remains unclear. To reveal the atomic-level lattice distortion, the local structures of Ni and Fe in Ni 1-xFe x (x=0.1, 0.2, 0.35 and 0.5) solid solution alloys were measured with extended X-ray absorption fine structure (EXAFS) technique. The lattice constant and the first-neighbor distances increase with the increase of Fe content in the solid solutions. EXAFS measurements havemore » revealed that the bond length of Fe with surrounding atoms is 0.01-0.03 larger than that of Ni in the alloy systems. Debye-Waller factor of the Fe-Fe bonds in all the systems is also slightly larger than that of the Ni-Ni bond. EXAFS fitting suggests that the local structural disorder is enhanced with the addition of Fe elements in the solid solution. The local bonding environments from ab initio calculation are in good agreement with the experimental results, which suggest that the Fe has a larger first-neighbor bonding distance than that of Ni, and thus Ni atom inside the Ni-Fe solid solution alloys undergoes compressive strain.« less

X-ray absorption investigation of local structural disorder in Ni 1-xFe x (x=0.10, 0.20, 0.35, and 0.50) alloys

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

Zhang, Fuxiang X.; Jin, Ke; Zhao, Shijun

Defect energetics in structural materials has long been recognized to be affected by specific alloy compositions. Significantly enhanced radiation resistance has recently been observed in concentrated solid-solution alloys. However, the link between local structural disorder and modified defect dynamics in solid solutions remains unclear. To reveal the atomic-level lattice distortion, the local structures of Ni and Fe in Ni 1-xFe x (x=0.1, 0.2, 0.35 and 0.5) solid solution alloys were measured with extended X-ray absorption fine structure (EXAFS) technique. The lattice constant and the first-neighbor distances increase with the increase of Fe content in the solid solutions. EXAFS measurements havemore » revealed that the bond length of Fe with surrounding atoms is 0.01-0.03 larger than that of Ni in the alloy systems. Debye-Waller factor of the Fe-Fe bonds in all the systems is also slightly larger than that of the Ni-Ni bond. EXAFS fitting suggests that the local structural disorder is enhanced with the addition of Fe elements in the solid solution. The local bonding environments from ab initio calculation are in good agreement with the experimental results, which suggest that the Fe has a larger first-neighbor bonding distance than that of Ni, and thus Ni atom inside the Ni-Fe solid solution alloys undergoes compressive strain.« less

Functional modulation of a protein folding landscape via side-chain distortion

PubMed Central

Kelch, Brian A.; Salimi, Neema L.; Agard, David A.

2012-01-01

Ultrahigh-resolution (< 1.0 Å) structures have revealed unprecedented and unexpected details of molecular geometry, such as the deformation of aromatic rings from planarity. However, the functional utility of such energetically costly strain is unknown. The 0.83 Å structure of α-lytic protease (αLP) indicated that residues surrounding a conserved Phe side-chain dictate a rotamer which results in a ∼6° distortion along the side-chain, estimated to cost 4 kcal/mol. By contrast, in the closely related protease Streptomyces griseus Protease B (SGPB), the equivalent Phe adopts a different rotamer and is undistorted. Here, we report that the αLP Phe side-chain distortion is both functional and conserved in proteases with large pro regions. Sequence analysis of the αLP serine protease family reveals a bifurcation separating those sequences expected to induce distortion and those that would not, which correlates with the extent of kinetic stability. Structural and folding kinetics analyses of family members suggest that distortion of this side-chain plays a role in increasing kinetic stability within the αLP family members that use a large Pro region. Additionally, structural and kinetic folding studies of mutants demonstrate that strain alters the folding free energy landscape by destabilizing the transition state (TS) relative to the native state (N). Although side-chain distortion comes at a cost of foldability, it suppresses the rate of unfolding, thereby enhancing kinetic stability and increasing protein longevity under harsh extracellular conditions. This ability of a structural distortion to enhance function is unlikely to be unique to αLP family members and may be relevant in other proteins exhibiting side-chain distortions. PMID:22635267

Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

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

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Charge localization and ordering in A 2 Mn 8 O 16 hollandite group oxides: Impact of density functional theory approaches

DOE PAGES

Kaltak, Merzuk; Fernandez-Serra, Marivi; Hybertsen, Mark S.

2017-12-01

The phases of A 2Mn 8O 16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3d electrons are more explicitly considered with the DFT + Umore » approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn 3+ centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Lastly, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.« less

Charge localization and ordering in A2Mn8O16 hollandite group oxides: Impact of density functional theory approaches

NASA Astrophysics Data System (ADS)

Kaltak, Merzuk; Fernández-Serra, Marivi; Hybertsen, Mark S.

2017-12-01

The phases of A2Mn8O16 hollandite group oxides emerge from the competition between ionic interactions, Jahn-Teller effects, charge ordering, and magnetic interactions. Their balanced treatment with feasible computational approaches can be challenging for commonly used approximations in density functional theory. Three examples (A = Ag, Li, and K) are studied with a sequence of different approximate exchange-correlation functionals. Starting from a generalized gradient approximation (GGA), an extension to include van der Waals interactions and a recently proposed meta-GGA are considered. Then local Coulomb interactions for the Mn 3 d electrons are more explicitly considered with the DFT + U approach. Finally, selected results from a hybrid functional approach provide a reference. Results for the binding energy of the A species in the parent oxide highlight the role of van der Waals interactions. Relatively accurate results for insertion energies can be achieved with a low-U and a high-U approach. In the low-U case, the materials are described as band metals with a high-symmetry, tetragonal crystal structure. In the high-U case, the electrons donated by A result in formation of local Mn3 + centers and corresponding Jahn-Teller distortions characterized by a local order parameter. The resulting degree of monoclinic distortion depends on charge ordering and magnetic interactions in the phase formed. The reference hybrid functional results show charge localization and ordering. Comparison to low-temperature experiments of related compounds suggests that charge localization is the physically correct result for the hollandite group oxides studied here. Finally, while competing effects in the local magnetic coupling are subtle, the fully anisotropic implementation of DFT + U gives the best overall agreement with results from the hybrid functional.

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

DOE PAGES

Pham, Joyce; Miller, Gordon J.

2018-04-02

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

AAuAl (A = Ca, Sc, and Ti): Peierls Distortion, Atomic Coloring, and Structural Competition

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

Pham, Joyce; Miller, Gordon J.

Using density functional theory, the crystal structure variation of AAuAl (A = Ca, Sc, and Ti) from orthorhombic Co 2Si-type to distorted hexagonal Fe 2P-type and then Ni 2In-type structures is shown to correlate with their electronic structures and valence electron counts, sizes of the active metals A, and site preferences for Au and Al atoms, which are arranged to maximize Au–Al nearest neighbor contacts. An evaluation of chemical pressure imposed by the varying A metals using total energy vs volume calculations indicates that larger unit cell volumes favor the orthorhombic structure, whereas smaller volumes favor the hexagonal structures. Themore » electronic origin of the Mg 2Ga-type crystal structure of ScAuAl, refined as a distorted Fe 2P-type supercell doubled along the c-axis, indicates a Peierls-type distortion mechanism of the Au chains along the c-axis.« less

Influence of Aromatic Molecules on the Structure and Spectroscopy of Water Clusters

NASA Astrophysics Data System (ADS)

Tabor, Daniel P.; Sibert, Edwin; Walsh, Patrick S.; Zwier, Timothy S.

2016-06-01

Isomer-specific resonant ion-dip infrared spectra are presented for benzene-(water)_n, 1-2-diphenoxyethane-(water)_n, and tricyclophane-(water)_n clusters. The IR spectra are modeled with a local mode Hamiltonian that was originally formulated for the analysis of benzene-(water)_n clusters with up to seven waters. The model accounts for stretch-bend Fermi coupling, which can complicate the IR spectra in the 3150-3300 cm-1 region. When the water clusters interact with each of the solutes, the hydrogen bond lengths between the water molecules change in a characteristic way, reflecting the strength of the solute-water interaction. These structural effects are also reflected spectroscopically in the shifts of the local mode OH stretch frequencies. When diphenoxyethane is the solute, the water clusters distort more significantly than when bound to benzene. Tricyclophane's structure provides an aromatic-rich binding pocket for the water clusters. The local mode model is used to extract Hamiltonians for individual water molecules. These monomer Hamiltonians divide into groups based on their local H-bonding architecture, allowing for further classification of the wide variety of water environments encountered in this study.

Electronic structure of BaNi2As2

NASA Astrophysics Data System (ADS)

Zhou, Bo; Xu, Min; Zhang, Yan; Xu, Gang; He, Cheng; Yang, L. X.; Chen, Fei; Xie, B. P.; Cui, Xiao-Yu; Arita, Masashi; Shimada, Kenya; Namatame, Hirofumi; Taniguchi, Masaki; Dai, X.; Feng, D. L.

2011-01-01

BaNi2As2, with a first-order phase transition around 131 K, is studied by the angle-resolved photoemission spectroscopy. The measured electronic structure is compared to the local-density approximation calculations, revealing similar large electronlike bands around M¯ and differences along Γ¯-X¯. We further show that the electronic structure of BaNi2As2 is distinct from that of the sibling iron pnictides. Particularly, there is no signature of band folding, indicating no collinear spin-density-wave-related magnetic ordering. Moreover, across the strong first-order phase transition, the band shift exhibits a hysteresis, which is directly related to the significant lattice distortion in BaNi2As2.

Capturing ultrafast photoinduced local structural distortions of BiFeO 3

DOE PAGES

Wen, Haidan; Sassi, Michel JPC; Luo, Zhenlin; ...

2015-10-14

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO 3 film. The out-of-plane elongation of the unit cell is accompanied bymore » the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This uniaxial elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated nonequilibrium processes in polar materials.« less

Capturing ultrafast photoinduced local structural distortions of BiFeO3

PubMed Central

Wen, Haidan; Sassi, Michel; Luo, Zhenlin; Adamo, Carolina; Schlom, Darrell G.; Rosso, Kevin M.; Zhang, Xiaoyi

2015-01-01

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO3 film. The out-of-plane elongation of the unit cell is accompanied by the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials. PMID:26463128

Capturing ultrafast photoinduced local structural distortions of BiFeO3.

PubMed

Wen, Haidan; Sassi, Michel; Luo, Zhenlin; Adamo, Carolina; Schlom, Darrell G; Rosso, Kevin M; Zhang, Xiaoyi

2015-10-14

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO3 film. The out-of-plane elongation of the unit cell is accompanied by the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials.

Capturing ultrafast photoinduced local structural distortions of BiFeO3

NASA Astrophysics Data System (ADS)

Wen, Haidan; Sassi, Michel; Luo, Zhenlin; Adamo, Carolina; Schlom, Darrell G.; Rosso, Kevin M.; Zhang, Xiaoyi

2015-10-01

The interaction of light with materials is an intensively studied research forefront, in which the coupling of radiation energy to selective degrees of freedom offers contact-free tuning of functionalities on ultrafast time scales. Capturing the fundamental processes and understanding the mechanism of photoinduced structural rearrangement are essential to applications such as photo-active actuators and efficient photovoltaic devices. Using ultrafast x-ray absorption spectroscopy aided by density functional theory calculations, we reveal the local structural arrangement around the transition metal atom in a unit cell of the photoferroelectric archetype BiFeO3 film. The out-of-plane elongation of the unit cell is accompanied by the in-plane shrinkage with minimal change of interaxial lattice angles upon photoexcitation. This anisotropic elastic deformation of the unit cell is driven by localized electric field as a result of photoinduced charge separation, in contrast to a global lattice constant increase and lattice angle variations as a result of heating. The finding of a photoinduced elastic unit cell deformation elucidates a microscopic picture of photocarrier-mediated non-equilibrium processes in polar materials.

Cosmic structure and dynamics of the local Universe

NASA Astrophysics Data System (ADS)

Kitaura, Francisco-Shu; Erdoǧdu, Pirin; Nuza, Sebastián. E.; Khalatyan, Arman; Angulo, Raul E.; Hoffman, Yehuda; Gottlöber, Stefan

2012-11-01

We present a cosmography analysis of the local Universe based on the recently released Two-Micron All-Sky Redshift Survey catalogue. Our method is based on a Bayesian Networks Machine Learning algorithm (the KIGEN-code) which self-consistently samples the initial density fluctuations compatible with the observed galaxy distribution and a structure formation model given by second-order Lagrangian perturbation theory (2LPT). From the initial conditions we obtain an ensemble of reconstructed density and peculiar velocity fields which characterize the local cosmic structure with high accuracy unveiling non-linear structures like filaments and voids in detail. Coherent redshift-space distortions are consistently corrected within 2LPT. From the ensemble of cross-correlations between the reconstructions and the galaxy field and the variance of the recovered density fields, we find that our method is extremely accurate up to k˜ 1 h Mpc-1 and still yields reliable results down to scales of about 3-4 h-1 Mpc. The motion of the Local Group we obtain within ˜80 h-1 Mpc (vLG = 522 ± 86 km s-1, lLG = 291° ± 16°, bLG = 34° ± 8°) is in good agreement with measurements derived from the cosmic microwave background and from direct observations of peculiar motions and is consistent with the predictions of ΛCDM.

TMPyP4 porphyrin distorts RNA G-quadruplex structures of the disease-associated r(GGGGCC)n repeat of the C9orf72 gene and blocks interaction of RNA-binding proteins.

PubMed

Zamiri, Bita; Reddy, Kaalak; Macgregor, Robert B; Pearson, Christopher E

2014-02-21

Certain DNA and RNA sequences can form G-quadruplexes, which can affect genetic instability, promoter activity, RNA splicing, RNA stability, and neurite mRNA localization. Amyotrophic lateral sclerosis and frontotemporal dementia can be caused by expansion of a (GGGGCC)n repeat in the C9orf72 gene. Mutant r(GGGGCC)n- and r(GGCCCC)n-containing transcripts aggregate in nuclear foci, possibly sequestering repeat-binding proteins such as ASF/SF2 and hnRNPA1, suggesting a toxic RNA pathogenesis, as occurs in myotonic dystrophy. Furthermore, the C9orf72 repeat RNA was recently demonstrated to undergo the noncanonical repeat-associated non-AUG translation (RAN translation) into pathologic dipeptide repeats in patient brains, a process that is thought to depend upon RNA structure. We previously demonstrated that the r(GGGGCC)n RNA forms repeat tract length-dependent G-quadruplex structures that bind the ASF/SF2 protein. Here we show that the cationic porphyrin (5,10,15,20-tetra(N-methyl-4-pyridyl) porphyrin (TMPyP4)), which can bind some G-quadruplex-forming sequences, can bind and distort the G-quadruplex formed by r(GGGGCC)8, and this ablates the interaction of either hnRNPA1 or ASF/SF2 with the repeat. These findings provide proof of concept that nucleic acid binding small molecules, such as TMPyP4, can distort the secondary structure of the C9orf72 repeat, which may beneficially disrupt protein interactions, which may ablate either protein sequestration and/or RAN translation into potentially toxic dipeptides. Disruption of secondary structure formation of the C9orf72 RNA repeats may be a viable therapeutic avenue, as well as a means to test the role of RNA structure upon RAN translation.

Assessment of sequence dependent geometric distortion in contrast-enhanced MR images employed in stereotactic radiosurgery treatment planning.

PubMed

Pappas, Eleftherios P; Seimenis, Ioannis; Dellios, Dimitrios; Kollias, Georgios; Lampropoulos, Kostas I; Karaiskos, Pantelis

2018-06-25

This work focuses on MR-related sequence dependent geometric distortions, which are associated with B 0 inhomogeneity and patient-induced distortion (susceptibility differences and chemical shift effects), in MR images used in stereotactic radiosurgery (SRS) applications. Emphasis is put on characterizing distortion at target brain areas identified by gadolinium diethylenetriamine pentaacetic acid (Gd-DTPA) paramagnetic contrast agent uptake. A custom-made phantom for distortion detection was modified to accommodate two small cylindrical inserts, simulating small brain targets. The inserts were filled with Gd-DTPA solutions of various concentrations (0-20 mM). The phantom was scanned at 1.5 T unit using both the reversed read gradient polarity (to determine the overall distortion as reflected by the inserts centroid offset) and the field mapping (to determine B 0 inhomogeneity related distortion in the vicinity of the inserts) techniques. Post-Gd patient images involving a total of 10 brain metastases/targets were also studied using a similar methodology. For the specific imaging conditions, contrast agent presence was found to evidently affect phantom insert position, with centroid offset extending up to 0.068 mm mM -1 (0.208 ppm mM -1 ). The Gd-DTPA induced distortion in patient images was of the order of 0.5 mm for the MRI protocol used, in agreement with the phantom results. Total localization uncertainty of metastases-targets in patient images ranged from 0.35 mm to 0.87 mm, depending on target location, with an average value of 0.54 mm (2.24 ppm). This relative wide range of target localization uncertainty results from the fact that the B 0 inhomogeneity distortion vector in a specific location may add to or partly counterbalance Gd-DTPA induced distortion, thus increasing or decreasing, respectively, the total sequence dependent distortion. Although relatively small, the sequence dependent distortion in Gd-DTPA enhanced brain images can be easily taken into account for SRS treatment planning and target definition purposes by carefully inspecting both the forward and reversed polarity series.

Distortion correction in EPI at ultra-high-field MRI using PSF mapping with optimal combination of shift detection dimension.

PubMed

Oh, Se-Hong; Chung, Jun-Young; In, Myung-Ho; Zaitsev, Maxim; Kim, Young-Bo; Speck, Oliver; Cho, Zang-Hee

2012-10-01

Despite its wide use, echo-planar imaging (EPI) suffers from geometric distortions due to off-resonance effects, i.e., strong magnetic field inhomogeneity and susceptibility. This article reports a novel method for correcting the distortions observed in EPI acquired at ultra-high-field such as 7 T. Point spread function (PSF) mapping methods have been proposed for correcting the distortions in EPI. The PSF shift map can be derived either along the nondistorted or the distorted coordinates. Along the nondistorted coordinates more information about compressed areas is present but it is prone to PSF-ghosting artifacts induced by large k-space shift in PSF encoding direction. In contrast, shift maps along the distorted coordinates contain more information in stretched areas and are more robust against PSF-ghosting. In ultra-high-field MRI, an EPI contains both compressed and stretched regions depending on the B0 field inhomogeneity and local susceptibility. In this study, we present a new geometric distortion correction scheme, which selectively applies the shift map with more information content. We propose a PSF-ghost elimination method to generate an artifact-free pixel shift map along nondistorted coordinates. The proposed method can correct the effects of the local magnetic field inhomogeneity induced by the susceptibility effects along with the PSF-ghost artifact cancellation. We have experimentally demonstrated the advantages of the proposed method in EPI data acquisitions in phantom and human brain using 7-T MRI. Copyright © 2011 Wiley Periodicals, Inc.

The influence of vision, touch, and proprioception on body representation of the lower limbs.

PubMed

Stone, Kayla D; Keizer, Anouk; Dijkerman, H Chris

2018-04-01

Numerous studies have shown that the representation of the hand is distorted. When participants are asked to localize unseen points on the hand (e.g. the knuckle), it is perceived to be wider and shorter than its physical dimensions. Similar distortions occur when people are asked to judge the distance between two tactile points on the hand; estimates made in the longitudinal direction are perceived as significantly shorter than those made in the transverse direction. Yet, when asked to visually compare the shape and size of one's own hand to a template hand, individuals are accurate at estimating the size of their own hands. Thus, it seems that body representations are, at least in part, a function of the most prominent underlying sensory modality used to perceive the body part. Yet, it remains unknown if the representations of other body parts are similarly distorted. The lower limbs, for example, are structurally and functionally very different from the hands, yet their representation(s) are seldom studied. What does the body representation for the leg look like? And is leg representation dependent on which sense is probed when making judgments about its shape and size? In the current study, we investigated what the representation of the leg looks like in visually-, tactually-, and proprioceptively-guided tasks. Results revealed that the leg, like the hand, is distorted in a highly systematic manner. Distortions seem to rely, at least partly, on sensory input. This is the first study, to our knowledge, to systematically investigate leg representation in healthy individuals. Copyright © 2018 Elsevier B.V. All rights reserved.

TAP score: torsion angle propensity normalization applied to local protein structure evaluation

PubMed Central

Tosatto, Silvio CE; Battistutta, Roberto

2007-01-01

Background Experimentally determined protein structures may contain errors and require validation. Conformational criteria based on the Ramachandran plot are mainly used to distinguish between distorted and adequately refined models. While the readily available criteria are sufficient to detect totally wrong structures, establishing the more subtle differences between plausible structures remains more challenging. Results A new criterion, called TAP score, measuring local sequence to structure fitness based on torsion angle propensities normalized against the global minimum and maximum is introduced. It is shown to be more accurate than previous methods at estimating the validity of a protein model in terms of commonly used experimental quality parameters on two test sets representing the full PDB database and a subset of obsolete PDB structures. Highly selective TAP thresholds are derived to recognize over 90% of the top experimental structures in the absence of experimental information. Both a web server and an executable version of the TAP score are available at . Conclusion A novel procedure for energy normalization (TAP) has significantly improved the possibility to recognize the best experimental structures. It will allow the user to more reliably isolate problematic structures in the context of automated experimental structure determination. PMID:17504537

Topological distortion and reorganized modular structure of gut microbial co-occurrence networks in inflammatory bowel disease

NASA Astrophysics Data System (ADS)

Baldassano, Steven N.; Bassett, Danielle S.

2016-05-01

The gut microbiome plays a key role in human health, and alterations of the normal gut flora are associated with a variety of distinct disease states. Yet, the natural dependencies between microbes in healthy and diseased individuals remain far from understood. Here we use a network-based approach to characterize microbial co-occurrence in individuals with inflammatory bowel disease (IBD) and healthy (non-IBD control) individuals. We find that microbial networks in patients with IBD differ in both global structure and local connectivity patterns. While a “core” microbiome is preserved, network topology of other densely interconnected microbe modules is distorted, with potent inflammation-mediating organisms assuming roles as integrative and highly connected inter-modular hubs. We show that while both networks display a rich-club organization, in which a small set of microbes commonly co-occur, the healthy network is more easily disrupted by elimination of a small number of key species. Further investigation of network alterations in disease might offer mechanistic insights into the specific pathogens responsible for microbiome-mediated inflammation in IBD.

Anomalies of thermal expansion and electrical resistivity of layered cobaltates YBaCo2O5 + x : The role of oxygen chain ordering

NASA Astrophysics Data System (ADS)

Zhdanov, K. R.; Kameneva, M. Yu.; Kozeeva, L. P.; Lavrov, A. N.

2016-08-01

Layered cobaltates YBaCo2O5 + x have been investigated in the oxygen concentration range 0.23 ≤ x ≤ 0.52. It has been revealed that the oxygen ordering plays the key role in the appearance of anomalies in temperature dependences of structural parameters and electron transport. It has been shown that the orthorhombic lattice distortion caused by oxygen chain ordering is a necessary "trigger" for the phase transition from the insulating state to the metallic state at T ≈ 290-295 K, after which the orthorhombic distortion is significantly more pronounced. In the boundary region of the cobaltate compositions, where the oxygen ordering has a partial or local character, there are additional low-temperature (100-240 K) structural and resistive features with a large hysteresis. The observed anomalies can be explained by a change in the spin state of the cobalt ions, which is extremely sensitive to parameters of the crystal field acting on the ions, as well as by the spin-transition-induced delocalization of electrons.

Robust membrane detection based on tensor voting for electron tomography.

PubMed

Martinez-Sanchez, Antonio; Garcia, Inmaculada; Asano, Shoh; Lucic, Vladan; Fernandez, Jose-Jesus

2014-04-01

Electron tomography enables three-dimensional (3D) visualization and analysis of the subcellular architecture at a resolution of a few nanometers. Segmentation of structural components present in 3D images (tomograms) is often necessary for their interpretation. However, it is severely hampered by a number of factors that are inherent to electron tomography (e.g. noise, low contrast, distortion). Thus, there is a need for new and improved computational methods to facilitate this challenging task. In this work, we present a new method for membrane segmentation that is based on anisotropic propagation of the local structural information using the tensor voting algorithm. The local structure at each voxel is then refined according to the information received from other voxels. Because voxels belonging to the same membrane have coherent structural information, the underlying global structure is strengthened. In this way, local information is easily integrated at a global scale to yield segmented structures. This method performs well under low signal-to-noise ratio typically found in tomograms of vitrified samples under cryo-tomography conditions and can bridge gaps present on membranes. The performance of the method is demonstrated by applications to tomograms of different biological samples and by quantitative comparison with standard template matching procedure. Copyright © 2014 Elsevier Inc. All rights reserved.

Local Fine Structural Insight into Mechanism of Electrochemical Passivation of Titanium.

PubMed

Wang, Lu; Yu, Hongying; Wang, Ke; Xu, Haisong; Wang, Shaoyang; Sun, Dongbai

2016-07-20

Electrochemically formed passive film on titanium in 1.0 M H2SO4 solution and its thickness, composition, chemical state, and local fine structure are examined by Auger electron spectroscopy (AES), X-ray photoelectron spectroscopy (XPS), and X-ray absorption fine structure. AES analysis reveals that the thickness and composition of oxide film are proportional to the reciprocal of current density in potentiodynamic polarization. XPS depth profiles of the chemical states of titanium exhibit the coexistence of various valences cations in the surface. Quantitative X-ray absorption near edge structure analysis of the local electronic structure of the topmost surface (∼5.0 nm) shows that the ratio of [TiO2]/[Ti2O3] is consistent with that of passivation/dissolution of electrochemical activity. Theoretical calculation and analysis of extended X-ray absorption fine structure spectra at Ti K-edge indicate that both the structures of passivation and dissolution are distorted caused by the appearance of two different sites of Ti-O and Ti-Ti. And the bound water in the topmost surface plays a vital role in structural disorder confirmed by XPS. Overall, the increase of average Ti-O coordination causes the electrochemical passivation, and the dissolution is due to the decrease of average Ti-Ti coordination. The structural variations of passivation in coordination number and interatomic distance are in good agreement with the prediction of point defect model.

Effect of Rap1 binding on DNA distortion and potassium permanganate hypersensitivity.

PubMed

Le Bihan, Yann-Vaï; Matot, Béatrice; Pietrement, Olivier; Giraud-Panis, Marie-Josèphe; Gasparini, Sylvaine; Le Cam, Eric; Gilson, Eric; Sclavi, Bianca; Miron, Simona; Le Du, Marie-Hélène

2013-03-01

Repressor activator protein 1 (Rap1) is an essential factor involved in transcription and telomere stability in the budding yeast Saccharomyces cerevisiae. Its interaction with DNA causes hypersensitivity to potassium permanganate, suggesting local DNA melting and/or distortion. In this study, various Rap1-DNA crystal forms were obtained using specifically designed crystal screens. Analysis of the DNA conformation showed that its distortion was not sufficient to explain the permanganate reactivity. However, anomalous data collected at the Mn edge using a Rap1-DNA crystal soaked in potassium permanganate solution indicated that the DNA conformation in the crystal was compatible with interaction with permanganate ions. Sequence-conservation analysis revealed that double-Myb-containing Rap1 proteins all carry a fully conserved Arg580 at a position that may favour interaction with permanganate ions, although it is not involved in the hypersensitive cytosine distortion. Permanganate reactivity assays with wild-type Rap1 and the Rap1[R580A] mutant demonstrated that Arg580 is essential for hypersensitivity. AFM experiments showed that wild-type Rap1 and the Rap1[R580A] mutant interact with DNA over 16 successive binding sites, leading to local DNA stiffening but not to accumulation of the observed local distortion. Therefore, Rap1 may cause permanganate hypersensitivity of DNA by forming a pocket between the reactive cytosine and Arg580, driving the permanganate ion towards the C5-C6 bond of the cytosine.

Transformation and Alignment in Similarity

ERIC Educational Resources Information Center

Hodgetts, Carl J.; Hahn, Ulrike; Chater, Nick

2009-01-01

This paper contrasts two structural accounts of psychological similarity: structural alignment (SA) and Representational Distortion (RD). SA proposes that similarity is determined by how readily the structures of two objects can be brought into alignment; RD measures similarity by the complexity of the transformation that "distorts" one…

Effect of local atomic and electronic structures on thermoelectric properties of chemically substituted CoSi

NASA Astrophysics Data System (ADS)

Hsu, C. C.; Pao, C. W.; Chen, J. L.; Chen, C. L.; Dong, C. L.; Liu, Y. S.; Lee, J. F.; Chan, T. S.; Chang, C. L.; Kuo, Y. K.; Lue, C. S.

2014-05-01

We report the effects of Ge partial substitution for Si on local atomic and electronic structures of thermoelectric materials in binary compound cobalt monosilicides (\\text{CoSi}_{1-x}\\text{Ge}_{x}\\text{:}\\ 0 \\le x \\le 0.15 ). Correlations between local atomic/electronic structure and thermoelectric properties are investigated by means of X-ray absorption spectroscopy. The spectroscopic results indicate that as Ge is partially substituted onto Si sites at x \\le 0.05 , Co in CoSi1-xGex gains a certain amount of charge in its 3d orbitals. Contrarily, upon further replacing Si with Ge at x \\ge 0.05 , the Co 3d orbitals start to lose some of their charge. Notably, thermopower is strongly correlated with charge redistribution in the Co 3d orbital, and the observed charge transfer between Ge and Co is responsible for the variation of Co 3d occupancy number. In addition to Seebeck coefficient, which can be modified by tailoring the Co 3d states, local lattice disorder may also be beneficial in enhancing the thermoelectric properties. Extended X-ray absorption fine structure spectrum results further demonstrate that the lattice phonons can be enhanced by Ge doping, which results in the formation of the disordered Co-Co pair. Improvements in the thermoelectric properties are interpreted based on the variation of local atomic and electronic structure induced by lattice distortion through chemical substitution.

Getting off the Bain path: Are there any metastable states of cubic elements?

NASA Astrophysics Data System (ADS)

Mehl, Michael J.; Boyer, Larry L.

2003-03-01

Body-centered and face-centered cubic crystals can be considered as special cases of a body-centered tetragonal crystal with c/a = 1 and 2, respectively. First-principles calculations along this Bain path show that elements with an fcc (bcc) ground state are elastically unstable with respect to a tetragonal distortion in the bcc (fcc) phase. Starting with a normally fcc element and calculating E(c/a) for c/a < 1 we find a local minimum near c/a = 2/3, while for a bcc element we find a local minimum at some c/a > 2. It is tempting to conclude that these bct minima, which are required by continuity, are metastable, but calculations by several authors show that, at least for Al, Cu, and Pd, the bct structures are unstable with respect to an orthorhombic distortion. We use a simple "magic strain" construction(L. L. Boyer, Acta Cryst. A) 45, FC29 (1989).(M. J. Mehl and L. L. Boyer, Phys. Rev. B) 43, 9498 (1991). to study the stability of these bct states, and present examples which suggest that no fcc or bcc element has a metastable bct state.

Eddy current correction in volume-localized MR spectroscopy

NASA Technical Reports Server (NTRS)

Lin, C.; Wendt, R. E. 3rd; Evans, H. J.; Rowe, R. M.; Hedrick, T. D.; LeBlanc, A. D.

1994-01-01

The quality of volume-localized magnetic resonance spectroscopy is affected by eddy currents caused by gradient switching. Eddy currents can be reduced with improved gradient systems; however, it has been suggested that the distortion due to eddy currents can be compensated for during postprocessing with a single-frequency reference signal. The authors propose modifying current techniques for acquiring the single-frequency reference signal by using relaxation weighting to reduce interference from components that cannot be eliminated by digital filtering alone. Additional sequences with T1 or T2 weighting for reference signal acquisition are shown to have the same eddy current characteristics as the original signal without relaxation weighting. The authors also studied a new eddy current correction method that does not require a single-frequency reference signal. This method uses two free induction decays (FIDs) collected from the same volume with two sequences with opposite gradients. Phase errors caused by eddy currents are opposite in these two FIDs and can be canceled completely by combining the FIDs. These methods were tested in a phantom. Eddy current distortions were corrected, allowing quantitative measurement of structures such as the -CH = CH- component, which is otherwise undetectable.

Development of distortion measurement system for large deployable antenna via photogrammetry in vacuum and cryogenic environment

NASA Astrophysics Data System (ADS)

Zhang, Pengsong; Jiang, Shanping; Yang, Linhua; Zhang, Bolun

2018-01-01

In order to meet the requirement of high precision thermal distortion measurement foraΦ4.2m deployable mesh antenna of satellite in vacuum and cryogenic environment, based on Digital Close-range Photogrammetry and Space Environment Test Technology of Spacecraft, a large scale antenna distortion measurement system under vacuum and cryogenic environment is developed in this paper. The antenna Distortion measurement system (ADMS) is the first domestic independently developed thermal distortion measurement system for large antenna, which has successfully solved non-contact high precision distortion measurement problem in large spacecraft structure under vacuum and cryogenic environment. The measurement accuracy of ADMS is better than 50 μm/5m, which has reached international advanced level. The experimental results show that the measurement system has great advantages in large structural measurement of spacecrafts, and also has broad application prospects in space or other related fields.

Nucleosome core particles containing a poly(dA.dT) sequence element exhibit a locally distorted DNA structure.

PubMed

Bao, Yunhe; White, Cindy L; Luger, Karolin

2006-08-25

Poly(dA.dT) DNA sequence elements are thought to promote transcription by either excluding nucleosomes or by altering their structural or dynamic properties. Here, the stability and structure of a defined nucleosome core particle containing a 16 base-pair poly(dA.dT) element (A16 NCP) was investigated. The A16 NCP requires a significantly higher temperature for histone octamer sliding in vitro compared to comparable nucleosomes that do not contain a poly(dA.dT) element. Fluorescence resonance energy transfer showed that the interactions between the nucleosomal DNA ends and the histone octamer were destabilized in A16 NCP. The crystal structure of A16 NCP was determined to a resolution of 3.2 A. The overall structure was maintained except for local deviations in DNA conformation. These results are consistent with previous in vivo and in vitro observations that poly(dA.dT) elements cause only modest changes in DNA accessibility and modest increases in steady-state transcription levels.

Controlled electron doping into metallic atomic wires: Si(111)4×1-In

NASA Astrophysics Data System (ADS)

Morikawa, Harumo; Hwang, C. C.; Yeom, Han Woong

2010-02-01

We demonstrate the controllable electron doping into metallic atomic wires, indium wires self-assembled on the Si(111) surface, which feature one-dimensional (1D) band structure and temperature-driven metal-insulator transition. The electron filling of 1D metallic bands is systematically increased by alkali-metal adsorption, which, in turn, tunes the macroscopic property, that is, suppresses the metal-insulator transition. On the other hand, the dopant atoms induce a local lattice distortion without a band-gap opening, leading to a microscopic phase separation on the surface. The distinct bifunctional, electronic and structural, roles of dopants in different length scales are thus disclosed.

Charge Fluctuations in the NdO1-xFxBiS2 Superconductors

NASA Astrophysics Data System (ADS)

Athauda, Anushika; Mizuguchi, Yoshikazu; Nagao, Masanori; Neuefeind, Joerg; Louca, Despina

2017-12-01

The local atomic structure of superconducting NdO1-xFxBiS2 (x = 0.2 and 0.4) is investigated using neutron diffraction and the pair density function analysis technique. In the non-superconducting x = 0.2 composition, ferrodistortive displacements of the pyramidal sulfur ions break the tetragonal symmetry and a superlattice structure emerges with peaks appearing at h + k odd reflections superimposed on the even reflections of the P4/nmm symmetry. In the superconducting x = 0.4 composition, similar ferrodistortive displacements are observed but with different magnitudes coupled with in-plane Bi distortions which are indicative of charge fluctuations.

Defects in paramagnetic Co-doped ZnO films studied by transmission electron microscopy

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

Kovacs, Andras; Ney, A.; Duchamp, Martial

2013-12-23

We have studied planar defects in epitaxial Co:ZnO dilute magnetic semiconductor thin films deposited on c-plane sapphire (Al2O3) and the Co:ZnO/Al2O3 interface structure at atomic resolution using aberration-corrected transmission electron microscopy (TEM) and electron energy-loss spectroscopy (EELS). Comparing Co:ZnO samples deposited by pulsed laser deposition and reactive magnetron sputtering, both exhibit extrinsic stacking faults, incoherent interface structures, and compositional variations within the first 3-4 Co:ZnO layers at the interface.. In addition, we have measured the local strain which reveals the lattice distortion around the stacking faults.

Origin of Broad Visible Emission from Branched Polysilane and Polygermane Chains

NASA Astrophysics Data System (ADS)

Watanabe, Akira; Sato, Takaaki; Matsuda, Minoru

2001-11-01

The emission properties of branched polysilane and polygermane are studied using time-resolved emission spectroscopy. As branched polymers, the organosilicon cluster (OSI) and organogermanium cluster (OGE) are investigated, which are prepared from tetrachlorosilane and tetrachlorogermane, respectively, and have a hyperbranched structure. The broad visible emissions of OSI and OGE are explained by the energy diagram based on a configuration coordinate model, and the excited states are attributed to a localized state around the branching point. The molecular orbital (MO) calculation suggested the formation of a localized state by the distortion around the branching point in the excited state. The potential barrier for the nonradiative relaxation process was determined from the temperature dependence of the emission lifetime.

Localized lossless authentication watermark (LAW)

NASA Astrophysics Data System (ADS)

Celik, Mehmet U.; Sharma, Gaurav; Tekalp, A. Murat; Saber, Eli S.

2003-06-01

A novel framework is proposed for lossless authentication watermarking of images which allows authentication and recovery of original images without any distortions. This overcomes a significant limitation of traditional authentication watermarks that irreversibly alter image data in the process of watermarking and authenticate the watermarked image rather than the original. In particular, authenticity is verified before full reconstruction of the original image, whose integrity is inferred from the reversibility of the watermarking procedure. This reduces computational requirements in situations when either the verification step fails or the zero-distortion reconstruction is not required. A particular instantiation of the framework is implemented using a hierarchical authentication scheme and the lossless generalized-LSB data embedding mechanism. The resulting algorithm, called localized lossless authentication watermark (LAW), can localize tampered regions of the image; has a low embedding distortion, which can be removed entirely if necessary; and supports public/private key authentication and recovery options. The effectiveness of the framework and the instantiation is demonstrated through examples.

Probabilistic assessment of smart composite structures

NASA Technical Reports Server (NTRS)

Chamis, Christos C.; Shiao, Michael C.

1994-01-01

A composite wing with spars and bulkheads is used to demonstrate the effectiveness of probabilistic assessment of smart composite structures to control uncertainties in distortions and stresses. Results show that a smart composite wing can be controlled to minimize distortions and to have specified stress levels in the presence of defects. Structural responses such as changes in angle of attack, vertical displacements, and stress in the control and controlled plies are probabilistically assessed to quantify their respective uncertainties. Sensitivity factors are evaluated to identify those parameters that have the greatest influence on a specific structural response. Results show that smart composite structures can be configured to control both distortions and ply stresses to satisfy specified design requirements.

Meso-macro simulation of the woven fabric local deformation in draping

NASA Astrophysics Data System (ADS)

Iwata, Akira; Inoue, Takuya; Naouar, Naim; Boisse, Philippe; Lomov, Stepan V.

2018-05-01

The paper reports results of such combined meso-macro modelling for a plain weave carbon fabric with spread yarns. The boundary conditions for a local meso-model are taken from the macro draping simulation. The fabric geometry is modelled with WiseTex and transferred to the finite element package. A hyperelastic constitutive model for the yarns (Charmetant - Boisse) is used in the meso-modelling; the model parameters are identified and validated in independent tension, shear, compaction and bending tests of the yarn and the fabric. The simulation reproduces local yarn slippage and buckling, for example, the yarn distortion on the 3D mould corner (see the figure). The simulations are compared with the local fabric distortions observed during draping experiments.

Role of distortion in the hcp vs fcc competition in rare-gas solids

NASA Astrophysics Data System (ADS)

Krainyukova, N. V.

2011-05-01

As a prototype of an initial or intermediate structure between hcp and fcc lattices we consider a distorted bcc crystal. We calculate the temperature and pressure dependences of the lattice parameters for the heavier rare gas solids Ar, Kr, Xe in a quasiharmonic approximation with Aziz potentials, and confirm earlier predictions that the hcp structure predominates over fcc in the bulk within wide ranges of P and T. The situation is different for confined clusters with up to 105 atoms, where, owing to the specific surface energetics and terminations, structures with five-fold symmetry made up of fcc fragments are dominant. As a next step we consider the free relaxation of differently distorted bcc clusters, and show that two types (monoclinic and orthorhombic) of initial distortion are a driving force for the final hcp vs fcc configurations. Possible energy relationships between the initial and final structures are obtained and analyzed.

Resonances and bound states in the continuum on periodic arrays of slightly noncircular cylinders

NASA Astrophysics Data System (ADS)

Hu, Zhen; Lu, Ya Yan

2018-02-01

Optical bound states in the continuum (BICs), especially those on periodic structures, have interesting properties and potentially important applications. Existing theoretical and numerical studies for optical BICs are mostly for idealized structures with simple and perfect geometric features, such as circular holes, rectangular cylinders and spheres. Since small distortions are always present in actual fabricated structures, we perform a high accuracy numerical study for BICs and resonances on a simple periodic structure with small distortions, i.e., periodic arrays of slightly noncircular cylinders. Our numerical results confirm that symmetries are important not only for the so-called symmetry-protected BICs, but also for the majority of propagating BICs which do not have a symmetry mismatch with the outgoing radiation waves. Typically, the BICs continue to exist if the small distortions keep the relevant symmetries, and they become resonant modes with finite quality factors if the small distortions break a required symmetry.

Effects of inflow distortion profiles on fan tone noise calculated using a 3-D theory

NASA Technical Reports Server (NTRS)

Kobayashi, H.; Groeneweg, J. F.

1979-01-01

Calculations of the fan tone acoustic power and modal structure generated by complex distortions in axial inflow velocity are presented. The model used treats the motor as a rotating three-dimensional cascade and calculates the acoustic field from the distortion-produced dipole distribution on the blades including noncompact source effects. Radial and circumferential distortion shapes are synthesized from Fourier-Bessel components representing individual distortion modes. The relation between individual distortion modes and the generated acoustic modes is examined for particular distortion cases. Comparisons between theoretical and experimental results for distortions produced by wakes from upstream radial rods show that the analysis is a good predictor of acoustic power dependence on disturbance strength.

Multiferroic Properties of o-LuMnO3 Controlled by b-Axis Strain

NASA Astrophysics Data System (ADS)

Windsor, Y. W.; Huang, S. W.; Hu, Y.; Rettig, L.; Alberca, A.; Shimamoto, K.; Scagnoli, V.; Lippert, T.; Schneider, C. W.; Staub, U.

2014-10-01

Strain is a leading candidate for controlling magnetoelectric coupling in multiferroics. Here, we use x-ray diffraction to study the coupling between magnetic order and structural distortion in epitaxial films of the orthorhombic (o-) perovskite LuMnO3. An antiferromagnetic spin canting in the E-type magnetic structure is shown to be related to the ferroelectrically induced structural distortion and to a change in the magnetic propagation vector. By comparing films of different orientations and thicknesses, these quantities are found to be controlled by b-axis strain. It is shown that compressive strain destabilizes the commensurate E-type structure and reduces its accompanying ferroelectric distortion.

Multiferroic properties of o-LuMnO3 controlled by b-axis strain.

PubMed

Windsor, Y W; Huang, S W; Hu, Y; Rettig, L; Alberca, A; Shimamoto, K; Scagnoli, V; Lippert, T; Schneider, C W; Staub, U

2014-10-17

Strain is a leading candidate for controlling magnetoelectric coupling in multiferroics. Here, we use x-ray diffraction to study the coupling between magnetic order and structural distortion in epitaxial films of the orthorhombic (o-) perovskite LuMnO(3). An antiferromagnetic spin canting in the E-type magnetic structure is shown to be related to the ferroelectrically induced structural distortion and to a change in the magnetic propagation vector. By comparing films of different orientations and thicknesses, these quantities are found to be controlled by b-axis strain. It is shown that compressive strain destabilizes the commensurate E-type structure and reduces its accompanying ferroelectric distortion.

Atomic Origins of Monoclinic-Tetragonal (Rutile) Phase Transition in Doped VO2 Nanowires.

PubMed

Asayesh-Ardakani, Hasti; Nie, Anmin; Marley, Peter M; Zhu, Yihan; Phillips, Patrick J; Singh, Sujay; Mashayek, Farzad; Sambandamurthy, Ganapathy; Low, Ke-Bin; Klie, Robert F; Banerjee, Sarbajit; Odegard, Gregory M; Shahbazian-Yassar, Reza

2015-11-11

There has been long-standing interest in tuning the metal-insulator phase transition in vanadium dioxide (VO2) via the addition of chemical dopants. However, the underlying mechanisms by which doping elements regulate the phase transition in VO2 are poorly understood. Taking advantage of aberration-corrected scanning transmission electron microscopy, we reveal the atomistic origins by which tungsten (W) dopants influence the phase transition in single crystalline WxV1-xO2 nanowires. Our atomically resolved strain maps clearly show the localized strain normal to the (122̅) lattice planes of the low W-doped monoclinic structure (insulator). These strain maps demonstrate how anisotropic localized stress created by dopants in the monoclinic structure accelerates the phase transition and lead to relaxation of structure in tetragonal form. In contrast, the strain distribution in the high W-doped VO2 structure is relatively uniform as a result of transition to tetragonal (metallic) phase. The directional strain gradients are furthermore corroborated by density functional theory calculations that show the energetic consequences of distortions to the local structure. These findings pave the roadmap for lattice-stress engineering of the MIT behavior in strongly correlated materials for specific applications such as ultrafast electronic switches and electro-optical sensors.

Distortion of Dynamical Systems in the Context of Focusing the Chaos Around the Point

NASA Astrophysics Data System (ADS)

Pawlak, Ryszard J.

In the paper, we examine local aspects of chaos for self-functions on topological manifolds. For this purpose, issues related to focal entropy points and homoclinic points are used. We consider also distortion of dynamical systems which is a theoretical analogue to wave interference.

Rotational Parameters from Vibronic Eigenfunctions of Jahn-Teller Active Molecules

NASA Astrophysics Data System (ADS)

Garner, Scott M.; Miller, Terry A.

2017-06-01

The structure in rotational spectra of many free radical molecules is complicated by Jahn-Teller distortions. Understanding the magnitudes of these distortions is vital to determining the equilibrium geometric structure and details of potential energy surfaces predicted from electronic structure calculations. For example, in the recently studied {\\widetilde{A}^2E^{''} } state of the NO_3 radical, the magnitudes of distortions are yet to be well understood as results from experimental spectroscopic studies of its vibrational and rotational structure disagree with results from electronic structure calculations of the potential energy surface. By fitting either vibrationally resolved spectra or vibronic levels determined by a calculated potential energy surface, we obtain vibronic eigenfunctions for the system as linear combinations of basis functions from products of harmonic oscillators and the degenerate components of the electronic state. Using these vibronic eigenfunctions we are able to predict parameters in the rotational Hamiltonian such as the Watson Jahn-Teller distortion term, h_1, and compare with the results from the analysis of rotational experiments.

Evidence of tetragonal distortion as the origin of the ferromagnetic ground state in γ -Fe nanoparticles

NASA Astrophysics Data System (ADS)

Augustyns, V.; van Stiphout, K.; Joly, V.; Lima, T. A. L.; Lippertz, G.; Trekels, M.; Menéndez, E.; Kremer, F.; Wahl, U.; Costa, A. R. G.; Correia, J. G.; Banerjee, D.; Gunnlaugsson, H. P.; von Bardeleben, J.; Vickridge, I.; Van Bael, M. J.; Hadermann, J.; Araújo, J. P.; Temst, K.; Vantomme, A.; Pereira, L. M. C.

2017-11-01

γ -Fe and related alloys are model systems of the coupling between structure and magnetism in solids. Since different electronic states (with different volumes and magnetic ordering states) are closely spaced in energy, small perturbations can alter which one is the actual ground state. Here, we demonstrate that the ferromagnetic state of γ -Fe nanoparticles is associated with a tetragonal distortion of the fcc structure. Combining a wide range of complementary experimental techniques, including low-temperature Mössbauer spectroscopy, advanced transmission electron microscopy, and synchrotron radiation techniques, we unambiguously identify the tetragonally distorted ferromagnetic ground state, with lattice parameters a =3.76 (2 )Å and c =3.50 (2 )Å , and a magnetic moment of 2.45(5) μB per Fe atom. Our findings indicate that the ferromagnetic order in nanostructured γ -Fe is generally associated with a tetragonal distortion. This observation motivates a theoretical reassessment of the electronic structure of γ -Fe taking tetragonal distortion into account.

Fluorescence detection of white-beam X-ray absorption anisotropy: towards element-sensitive projections of local atomic structure

PubMed Central

Korecki, P.; Tolkiehn, M.; Dąbrowski, K. M.; Novikov, D. V.

2011-01-01

Projections of the atomic structure around Nb atoms in a LiNbO3 single crystal were obtained from a white-beam X-ray absorption anisotropy (XAA) pattern detected using Nb K fluorescence. This kind of anisotropy results from the interference of X-rays inside a sample and, owing to the short coherence length of a white beam, is visible only at small angles around interatomic directions. Consequently, the main features of the recorded XAA corresponded to distorted real-space projections of dense-packed atomic planes and atomic rows. A quantitative analysis of XAA was carried out using a wavelet transform and allowed well resolved projections of Nb atoms to be obtained up to distances of 10 Å. The signal of nearest O atoms was detected indirectly by a comparison with model calculations. The measurement of white-beam XAA using characteristic radiation indicates the possibility of obtaining element-sensitive projections of the local atomic structure in more complex samples. PMID:21997909

Cosmological Distortions in Redshift Space

NASA Astrophysics Data System (ADS)

Ryden, Barbara S.

1995-05-01

The long-sought value of q_0, the deceleration parameter, remains elusive. One method of finding q_0 is to measure the distortions of large scale structure in redshift space. If the Hubble constant changes with time, then the mapping between redshift space and real space is nonlinear, even in the absence of peculiar motions. When q_0 > -1, structures in redshift space will be distorted along the line of sight; the distortion is proportional to (1 + q_0 ) z in the limit that the redshift z is small. The cosmological distortions at z <= 0.2 can be found by measuring the shapes of voids in redshift surveys of galaxies (such as the upcoming Sloane Digital Sky Survey). The cosmological distortions are masked to some extent by the distortions caused by small-scale peculiar velocities; it is difficult to measure the shape of a void when the fingers of God are poking into it. The cosmological distortions at z ~ 1 can be found by measuring the correlation function of quasars as a function of redshift and of angle relative to the line of sight. Finding q_0 by measuring distortions in redshift space, like the classical methods of determining q_0, is simple and elegant in principle but complicated and messy in practice.

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

Linaburg, Matthew R.; McClure, Eric T.; Majher, Jackson D.

The structures of the lead halide perovskites CsPbCl3 and CsPbBr3 have been determined from X-ray powder diffraction data to be orthorhombic with Pnma space group symmetry. Their structures are distorted from the cubic structure of their hybrid analogs, CH3NH3PbX3 (X = Cl, Br), by tilts of the octahedra (Glazer tilt system a–b+a–). Substitution of the smaller Rb+ for Cs+ increases the octahedral tilting distortion and eventually destabilizes the perovskite structure altogether. To understand this behavior, bond valence parameters appropriate for use in chloride and bromide perovskites have been determined for Cs+, Rb+, and Pb2+. As the tolerance factor decreases, themore » band gap increases, by 0.15 eV in Cs1–xRbxPbCl3 and 0.20 eV in Cs1–xRbxPbBr3, upon going from x = 0 to x = 0.6. The band gap shows a linear dependence on tolerance factor, particularly for the Cs1–xRbxPbBr3 system. Comparison with the cubic perovskites CH3NH3PbCl3 and CH3NH3PbBr3 shows that the band gaps of the methylammonium perovskites are anomalously large for APbX3 perovskites with a cubic structure. This comparison suggests that the local symmetry of CH3NH3PbCl3 and CH3NH3PbBr3 deviate significantly from the cubic symmetry of the average structure.« less

Nonlinear Dynamic Behavior of Impact Damage in a Composite Skin-Stiffener Structure

NASA Technical Reports Server (NTRS)

Ooijevaar, T. H.; Rogge, M. D.; Loendersloot, R.; Warnet, L.; Akkerman, R.; deBoer, A.

2013-01-01

One of the key issues in composite structures for aircraft applications is the early identification of damage. Often, service induced damage does not involve visible plastic deformation, but internal matrix related damage, like delaminations. A wide range of technologies, comprising global vibration and local wave propagation methods can be employed for health monitoring purposes. Traditional low frequency modal analysis based methods are linear methods. The effectiveness of these methods is often limited since they rely on a stationary and linear approximation of the system. The nonlinear interaction between a low frequency wave field and a local impact induced skin-stiffener failure is experimentally demonstrated in this paper. The different mechanisms that are responsible for the nonlinearities (opening, closing and contact) of the distorted harmonic waveforms are separated with the help of phase portraits. A basic analytical model is employed to support the observations.

Localized Control of Curie Temperature in Perovskite Oxide Film by Capping-Layer-Induced Octahedral Distortion

DOE PAGES

Thomas, S.; Kuiper, B.; Hu, J.; ...

2017-10-27

With reduced dimensionality, it is often easier to modify the properties of ultrathin films than their bulk counterparts. Strain engineering, usually achieved by choosing appropriate substrates, has been proven effective in controlling the properties of perovskite oxide films. An emerging alternative route for developing new multifunctional perovskite is by modification of the oxygen octahedral structure. Here we report the control of structural oxygen octahedral rotation in ultrathin perovskite SrRuO 3 films by the deposition of a SrTiO 3 capping layer, which can be lithographically patterned to achieve local control. Here, using a scanning Sagnac magnetic microscope, we show an increasemore » in the Curie temperature of SrRuO 3 due to the suppression octahedral rotations revealed by the synchrotron x-ray diffraction. Lastly, this capping-layer-based technique may open new possibilities for developing functional oxide materials.« less

Desorption kinetics of {H}/{Mo(211) }

NASA Astrophysics Data System (ADS)

Lopinski, G. P.; Prybyla, J. A.; Estrup, P. J.

1994-08-01

The desorption kinetics of the {H}/{Mo(211) } chemisorption system were studied by thermal desorption and measurement of adsorption isobars. Analysis of the steady-state measurements permits the independent determination of the desorption energy ( Ed) and prefactor ( v). These quantities are found to depend strongly on coverage, with ( Ed) varying continuously from 145 {kJ}/{mol} at low coverage to 65 {kJ}/{mol} near saturation. Three regions of hydrogen adsorption are clearly indicated by the isobars as well as the thermal desorption traces. These regions can be correlated with structural changes observed previously with HREELS and LEED. The coverage dependence of the kinetic parameters is attributed to hydrogen-induced local distortions of the substrate structure. By relating the desorption energy to the isosteric heat the partial molar entropy is also extracted from the data and indicates localized adsorption as well as significant adsorbate-induced changes in the substrate degrees of freedom.

Localized Control of Curie Temperature in Perovskite Oxide Film by Capping-Layer-Induced Octahedral Distortion.

PubMed

Thomas, S; Kuiper, B; Hu, J; Smit, J; Liao, Z; Zhong, Z; Rijnders, G; Vailionis, A; Wu, R; Koster, G; Xia, J

2017-10-27

With reduced dimensionality, it is often easier to modify the properties of ultrathin films than their bulk counterparts. Strain engineering, usually achieved by choosing appropriate substrates, has been proven effective in controlling the properties of perovskite oxide films. An emerging alternative route for developing new multifunctional perovskite is by modification of the oxygen octahedral structure. Here we report the control of structural oxygen octahedral rotation in ultrathin perovskite SrRuO_{3} films by the deposition of a SrTiO_{3} capping layer, which can be lithographically patterned to achieve local control. Using a scanning Sagnac magnetic microscope, we show an increase in the Curie temperature of SrRuO_{3} due to the suppression octahedral rotations revealed by the synchrotron x-ray diffraction. This capping-layer-based technique may open new possibilities for developing functional oxide materials.

X ray absorption fine structure of systems in the anharmonic limit

NASA Astrophysics Data System (ADS)

Mustredeleon, J.; Conradson, S. D.; Batistic, I.; Bishop, A. R.; Raistrick, I.; Jackson, W. E.; Brown, G. E.

A new approach to the analysis of x-ray absorption fine structure (XAFS) data is presented. It is based on the use of radial distribution functions directly calculated from a single-particle ion Hamiltonian containing model potentials. The starting point of this approach is the statistical average of the XAFS for an atomic pair. This average can be computed using a radial distribution function (RDF), which can be expressed in terms of the eigenvalues and wavefunctions associated with the model potential. The pair potential describing the ionic motion is then expressed in terms of parameters that are determined by fitting this statistical average to the experimental XAFS spectrum. This approach allows the use of XAFS as a tool for mapping near-neighbor interatomic potentials, and allows the treatment of systems which exhibit strongly anharmonic potentials which can be treated by perturbative methods. Using this method we have analyzed the high temperature behavior of the oxygen contributions to the Fe K-edge XAFS in the ferrosilicate minerals andradite (Ca3Fe2Si3O12) and magnesiowustite (Mg(0.9)Fe(0.1)O). Using a temperature dependent anharmonic correction derived from these model compounds, we have found evidence for a local structural change in the Fe-O coordination environment upon melting of the geologically important mineral fayalite (Fe2SiO4). We have also employed this method to the study of the axial oxygen contributions to the polarized Cu K-edge XAFS on oriented samples of YBa2Cu3O7 and related compounds. From this study we find evidence for an axial oxygen-centered lattice distortion accompanying the superconducting phase transition and a correlation between this distortion and Tc. The relation of the observed lattice distortion to mechanisms of superconductivity is discussed.

Wire-based laser metal deposition for additive manufacturing of TiAl6V4: basic investigations of microstructure and mechanical properties from build up parts

NASA Astrophysics Data System (ADS)

Klocke, Fritz; Arntz, Kristian; Klingbeil, Nils; Schulz, Martin

2017-02-01

The wire-based laser metal deposition (LMD-W) is a new technology which enables to produce complex parts made of titanium for the aerospace and automotive industry. For establishing the LMD-W as a new production process it has to be proven that the properties are comparable or superior to conventional produced parts. The mechanical properties were investigated by analysis of microstructure and tensile test. Therefore, specimens were generated using a 4.5 kW diode laser cladding system integrated in a 5-Axis-machining center. The structural mechanical properties are mainly influence by crystal structure and thereby the thermal history of the work piece. Especially the high affinity to oxide, distortion and dual phase microstructure make titanium grade 5 (TiAl6V4) one of the most challenging material for additive manufacturing. By using a proper local multi-nozzle shielding gas concept the negative influence of oxide in the process could be eliminated. The distortion being marginal at a single bead, accumulated to a macroscopic effect on the work piece. The third critical point for additive processing of titanium, the bimodal microstructure, could not be cleared by the laser process alone. All metallurgical probes showed α-martensitic-structure. Therefore, a thermal treatment became a necessary production step in the additive production chain. After the thermal treatment the microstructure as well as the distortion was analyzed and compared with the status before. Although not all technical issues could be solved, the investigation show that LMD-W of titanium grade 5 is a promising alternative to other additive techniques as electronic beam melting or plasma deposition welding.

Oxygen holes and hybridization in the bismuthates

NASA Astrophysics Data System (ADS)

Khazraie, Arash; Foyevtsova, Kateryna; Elfimov, Ilya; Sawatzky, George A.

2018-02-01

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds A BiO3 (A = Sr, Ba) using ab initio methods and tight-binding (TB) modeling. We use the density functional theory (DFT) in the local density approximation (LDA) to understand the role of various interactions in shaping the A BiO3 band structure near the Fermi level. It is established that interatomic hybridization involving Bi-6 s and O-2 p orbitals plays the most important role. Based on our DFT calculations, we derive a minimal TB model and demonstrate that it can describe the properties of the band structure as a function of lattice distortions, such as the opening of a charge gap with the onset of the breathing distortion and the associated condensation of holes onto a1 g-symmetric molecular orbitals formed by the O-2 pσ orbitals on collapsed octahedra. We also derive a single band model involving the hopping of an extended molecular orbital involving both Bi-6 s and a linear combination of six O-2 p orbitals which provides a very good description of the dispersion and band gaps of the low energy scale bands straddling the chemical potential.

An Evaluation of Cosmological Models from the Expansion and Growth of Structure Measurements

DOE PAGES

Zhai, Zhongxu; Blanton, Michael; Slosar, Anze; ...

2017-12-01

Here, we compare a large suite of theoretical cosmological models to observational data from the cosmic microwave background, baryon acoustic oscillation measurements of expansion, Type Ia supernova measurements of expansion, redshift space distortion measurements of the growth of structure, and the local Hubble constant. Our theoretical models include parametrizations of dark energy as well as physical models of dark energy and modified gravity. We determine the constraints on the model parameters, incorporating the redshift space distortion data directly in the analysis. To determine whether models can be ruled out, we evaluate the p-value (the probability under the model of obtainingmore » data as bad or worse than the observed data). In our comparison, we find the well-known tension of H 0 with the other data; no model resolves this tension successfully. Among the models we consider, the large-scale growth of structure data does not affect the modified gravity models as a category particularly differently from dark energy models; it matters for some modified gravity models but not others, and the same is true for dark energy models. We compute predicted observables for each model under current observational constraints, and identify models for which future observational constraints will be particularly informative.« less

An Evaluation of Cosmological Models from the Expansion and Growth of Structure Measurements

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

Zhai, Zhongxu; Blanton, Michael; Slosar, Anze

Here, we compare a large suite of theoretical cosmological models to observational data from the cosmic microwave background, baryon acoustic oscillation measurements of expansion, Type Ia supernova measurements of expansion, redshift space distortion measurements of the growth of structure, and the local Hubble constant. Our theoretical models include parametrizations of dark energy as well as physical models of dark energy and modified gravity. We determine the constraints on the model parameters, incorporating the redshift space distortion data directly in the analysis. To determine whether models can be ruled out, we evaluate the p-value (the probability under the model of obtainingmore » data as bad or worse than the observed data). In our comparison, we find the well-known tension of H 0 with the other data; no model resolves this tension successfully. Among the models we consider, the large-scale growth of structure data does not affect the modified gravity models as a category particularly differently from dark energy models; it matters for some modified gravity models but not others, and the same is true for dark energy models. We compute predicted observables for each model under current observational constraints, and identify models for which future observational constraints will be particularly informative.« less

On the nature of the phase transition in uranium dioxide

NASA Astrophysics Data System (ADS)

Gofryk, K.; Mast, D.; Antonio, D.; Shrestha, K.; Andersson, D.; Stanek, C.; Jaime, M.

Uranium dioxide (UO2) is by far the most studied actinide material as it is a primary fuel used in light water nuclear reactors. Its thermal and magnetic properties remain, however, a puzzle resulting from strong couplings between magnetism and lattice vibrations. UO2 crystalizes in the face-centered-cubic fluorite structure and is a Mott-Hubbard insulator with well-localized uranium 5 f-electrons. In addition, below 30 K, a long range antiferromagnetic ordering of the electric-quadrupole of the uranium moments is observed, forming complex non-collinear 3-k magnetic structure. This transition is accompanied by Jahn-Teller distortion of oxygen atoms. It is believed that the first order nature of the transition results from the competition between the exchange interaction and the Jahn-Teller distortion. Here we present results of our extensive thermodynamic investigations on well-characterized and oriented single crystals of UO2+x (x = 0, 0.033, 0.04, and 0.11). By focusing on the transition region under applied magnetic field we are able to study the interplay between different competing interactions (structural, magnetic, and electrical), its dynamics, and relationship to the oxygen content. We will discuss implications of these results. Work supported by the Department of Energy, Office of Basic Energy Sciences, Materials Sciences, and Engineering Division.

The principle of minimal episteric distortion of the water matrix and its steering role in protein folding

NASA Astrophysics Data System (ADS)

Fernández, Ariel

2013-08-01

A significant episteric ("around a solid") distortion of the hydrogen-bond structure of water is promoted by solutes with nanoscale surface detail and physico-chemical complexity, such as soluble natural proteins. These structural distortions defy analysis because the discrete nature of the solvent at the interface is not upheld by the continuous laws of electrostatics. This work derives and validates an electrostatic equation that governs the episteric distortions of the hydrogen-bond matrix. The equation correlates distortions from bulk-like structural patterns with anomalous polarization components that do not align with the electrostatic field of the solute. The result implies that the interfacial energy stored in the orthogonal polarization correlates with the distortion of the water hydrogen-bond network. The result is validated vis-à-vis experimental data on protein interfacial thermodynamics and is interpreted in terms of the interaction energy between the electrostatic field of the solute and the dipole moment induced by the anomalous polarization of interfacial water. Finally, we consider solutes capable of changing their interface through conformational transitions and introduce a principle of minimal episteric distortion (MED) of the water matrix. We assess the importance of the MED principle in the context of protein folding, concluding that the native fold may be identified topologically with the conformation that minimizes the interfacial tension or disruption of the water matrix.

CRADA Final Report: Weld Predictor App

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

Billings, Jay Jay

Welding is an important manufacturing process used in a broad range of industries and market sectors, including automotive, aerospace, heavy manufacturing, medical, and defense. During welded fabrication, high localized heat input and subsequent rapid cooling result in the creation of residual stresses and distortion. These residual stresses can significantly affect the fatigue resistance, cracking behavior, and load-carrying capacity of welded structures during service. Further, additional fitting and tacking time is often required to fit distorted subassemblies together, resulting in non-value added cost. Using trial-and-error methods to determine which welding parameters, welding sequences, and fixture designs will most effectively reduce distortionmore » is a time-consuming and expensive process. For complex structures with many welds, this approach can take several months. For this reason, efficient and accurate methods of mitigating distortion are in-demand across all industries where welding is used. Analytical and computational methods and commercial software tools have been developed to predict welding-induced residual stresses and distortion. Welding process parameters, fixtures, and tooling can be optimized to reduce the HAZ softening and minimize weld residual stress and distortion, improving performance and reducing design, fabrication and testing costs. However, weld modeling technology tools are currently accessible only to engineers and designers with a background in finite element analysis (FEA) who work with large manufacturers, research institutes, and universities with access to high-performance computing (HPC) resources. Small and medium enterprises (SMEs) in the US do not typically have the human and computational resources needed to adopt and utilize weld modeling technology. To allow an engineer with no background in FEA and SMEs to gain access to this important design tool, EWI and the Ohio Supercomputer Center (OSC) developed the online weld application software tool “WeldPredictor” ( https://eweldpredictor.ewi.org ). About 1400 users have tested this application. This project marked the beginning of development on the next version of WeldPredictor that addresses many outstanding features of the original, including 3D models, allow more material hardening laws, model material phase transformation, and uses open source finite element solvers to quickly solve problems (as opposed to expensive commercial tools).« less

On relative distortion in fingerprint comparison.

PubMed

Kalka, Nathan D; Hicklin, R Austin

2014-11-01

When fingerprints are deposited, non-uniform pressure in conjunction with the inherent elasticity of friction ridge skin often causes linear and non-linear distortions in the ridge and valley structure. The effects of these distortions must be considered during analysis of fingerprint images. Even when individual prints are not notably distorted, relative distortion between two prints can have a serious impact on comparison. In this paper we discuss several metrics for quantifying and visualizing linear and non-linear fingerprint deformations, and software tools to assist examiners in accounting for distortion in fingerprint comparisons. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

The Local Bubble: a magnetic veil to our Galaxy

NASA Astrophysics Data System (ADS)

Alves, M. I. R.; Boulanger, F.; Ferrière, K.; Montier, L.

2018-04-01

The magnetic field in the local interstellar medium does not follow the large-scale Galactic magnetic field. The local magnetic field has probably been distorted by the Local Bubble, a cavity of hot ionized gas extending all around the Sun and surrounded by a shell of cold neutral gas and dust. However, so far no conclusive association between the local magnetic field and the Local Bubble has been established. Here we develop an analytical model for the magnetic field in the shell of the Local Bubble, which we represent as an inclined spheroid, off-centred from the Sun. We fit the model to Planck dust polarized emission observations within 30° of the Galactic poles. We find a solution that is consistent with a highly deformed magnetic field, with significantly different directions towards the north and south Galactic poles. This work sets a methodological framework for modelling the three-dimensional (3D) structure of the magnetic field in the local interstellar medium, which is a most awaited input for large-scale Galactic magnetic field models.

Helical Peierls distortion: Formation of helices of polyketone and polyisocyanide

NASA Astrophysics Data System (ADS)

Cui, Chang-Xing; Kertesz, Miklos

1990-06-01

A new type of Peierls-like distortion, the formation of a helix due to the existence of partially filled crossing bands, is reported for polyketone and polyisocyanide. The torsional potential curves, optimized geometries, band structures and phonon dispersion curves are derived. A comparison with the well-known Peierls-distorted all-trans polyacetylene indicates close similarity between the two types of Peierls distortions.

Strong competition between orbital ordering and itinerancy in a frustrated spinel vanadate

DOE PAGES

Ma, Jie; Lee, Jun Hee; Hahn, Steven E.; ...

2015-01-26

In this study, the crossover from localized to itinerant electron regimes in the geometrically frustrated spinel system Mn 1-xCo xV 2O 4 is explored by neutron-scattering measurements, first-principles calculations, and spin models. At low Co doping, the orbital ordering (OO) of the localized V 3+ spins suppresses magnetic frustration by triggering a tetragonal distortion. At high Co doping levels, however, electronic itinerancy melts the OO and lessens the structural and magnetic anisotropies, thus increasing the amount of geometric frustration for the V-site pyrochlore lattice. Contrary to the predicted paramagentism induced by chemical pressure, the measured noncollinear spin states in themore » Co-rich region of the phase diagram provide a unique platform where localized spins and electronic itinerancy compete in a geometrically frustrated spinel.« less

Average and local crystal structures of (Ga 1–xZn x)(N 1–xO x) solid solution nanoparticles

DOE PAGES

Feygenson, Mikhail; Neuefeind, Joerg C.; Tyson, Trevor A.; ...

2015-11-06

We report the comprehensive study of the crystal structure of (Ga 1–xZn x)(N 1–xO x) solid solution nanoparticles by means of neutron and synchrotron x-ray scattering. In our study we used four different types of (Ga 1–xZn x)(N 1–xO x) nanoparticles, with diameters of 10–27 nm and x = 0.075–0.51, which show the narrow energy-band gaps from 2.21 to 2.61 eV. The Rietveld analysis of the neutron diffraction data revealed that the average crystal structure is the hexagonal wurtzite (space group P6 3mc), in agreement with previous reports on similar bulk materials. The pair-distribution function (PDF) analysis of the samemore » data found that the local structure is more disordered than the average one. It is best described by the model with a lower symmetry space group P1, where atoms are quasirandomly distorted from their nominal positions in the hexagonal wurtzite lattice.« less

Limits on the fluctuating part of y-type distortion monopole from Planck and SPT results

NASA Astrophysics Data System (ADS)

Khatri, Rishi; Sunyaev, Rashid

2015-08-01

We use the published Planck and SPT cluster catalogs [1,2] and recently published y-distortion maps [3] to put strong observational limits on the contribution of the fluctuating part of the y-type distortions to the y-distortion monopole. Our bounds are 5.4× 10-8 < langle yrangle < 2.2× 10-6. Our upper bound is a factor of 6.8 stronger than the currently best upper 95% confidence limit from COBE-FIRAS of langle yrangle <15× 10-6. In the standard cosmology, large scale structure is the only source of such distortions and our limits therefore constrain the baryonic physics involved in the formation of the large scale structure. Our lower limit, from the detected clusters in the Planck and SPT catalogs, also implies that a Pixie-like experiment should detect the y-distortion monopole at >27-σ. The biggest sources of uncertainty in our upper limit are the monopole offsets between different HFI channel maps that we estimate to be <10-6.

Carrier Localization in Confined Vanadate Superlattices

NASA Astrophysics Data System (ADS)

Eaton, Craig; Zhang, Lei; Engel-Herbert, Roman

2015-03-01

Perovskite oxide heterostructures have attracted attention due to the wealth of phenomena emerging at the interface, as well as the presence of strong electron correlations with potential applications as active electronic material for logic application utilizing the metal-to-insulator transition. Successful monolithic integration of perovskite oxides with Si makes them an ideal material choice. Here we present the growth of cubic SrTiO3/SrVO3/SrTiO3 heterostructures on (La0.3Sr0.7) (Al0.65Ta0.35) O3 substrates and orthorhombically distorted CaTiO3/CaVO3/CaTiO3 heterostructures on (LaSrAlTa4) O3 substrates by hybrid molecular beam epitaxy, where alkaline earth metals were supplied using conventional effusion cells and the transition metals from the metal-organic precursor titanium-isopropoxide and vanadium oxi-tri-isopropoxide. Here, the interfaces are non-polar and carrier confinement in the correlated vanadate metals (d1 configuration, 1 electron per unit cell) is achieved using insulating titanates as barrier material. Growth challenges associated with optimizing conditions for cation and oxygen stoichiometry are discussed. Confined structures down to 2 ML have been studied to demonstrate the potential for tuning incipient 2D Mott transition from 3D correlated metal. Room temperature hall measurements revealed carrier concentration in SrVO3 films are 2 × 1022 cm-3 in thick films and decreases to 8 × 1020 cm-3 at 3 ML confinement, revealing the onset of strong carrier localization. Direct comparison between SrVO3 and CaVO3 structures are presented to elucidate the role of dimensional confinement and structural distortion.

Full-field inspection of three-dimensional structures using steady-state acoustic wavenumber spectroscopy

NASA Astrophysics Data System (ADS)

Koskelo, Elise Anne C.; Flynn, Eric B.

2017-02-01

Inspection of and around joints, beams, and other three-dimensional structures is integral to practical nondestructive evaluation of large structures. Non-contact, scanning laser ultrasound techniques offer an automated means of physically accessing these regions. However, to realize the benefits of laser-scanning techniques, simultaneous inspection of multiple surfaces at different orientations to the scanner must not significantly degrade the signal level nor diminish the ability to distinguish defects from healthy geometric features. In this study, we evaluated the implementation of acoustic wavenumber spectroscopy for inspecting metal joints and crossbeams from interior angles. With this technique, we used a single-tone, steady-state, ultrasonic excitation to excite the joints via a single transducer attached to one surface. We then measured the full-field velocity responses using a scanning Laser Doppler vibrometer and produced maps of local wavenumber estimates. With the high signal level associated with steady-state excitation, scans could be performed at surface orientations of up to 45 degrees. We applied camera perspective projection transformations to remove the distortion in the scans due to a known projection angle, leading to a significant improvement in the local estimates of wavenumber. Projection leads to asymmetrical distortion in the wavenumber in one direction, making it possible to estimate view angle even when neither it nor the nominal wavenumber is known. Since plate thinning produces a purely symmetric increase in wavenumber, it also possible to independently estimate the degree of hidden corrosion. With a two-surface joint, using the wavenumber estimate maps, we were able to automatically calculate the orthographic projection component of each angled surface in the scan area.

Minimizing distortion and internal forces in truss structures by simulated annealing

NASA Technical Reports Server (NTRS)

Kincaid, Rex K.; Padula, Sharon L.

1990-01-01

Inaccuracies in the length of members and the diameters of joints of large space structures may produce unacceptable levels of surface distortion and internal forces. Here, two discrete optimization problems are formulated, one to minimize surface distortion (DSQRMS) and the other to minimize internal forces (FSQRMS). Both of these problems are based on the influence matrices generated by a small-deformation linear analysis. Good solutions are obtained for DSQRMS and FSQRMS through the use of a simulated annealing heuristic.

Chemical and physical insight on the local properties of the phosphides XSiP2 (X = Be, Mg, Cd, Zn and Hg) under pressure: from first principles calculations

NASA Astrophysics Data System (ADS)

Ouahrani, Tarik

2013-09-01

Local properties of the XSiP2 (X = Be, Mg, Cd, Zn and Hg) compounds are revisited through the partition of static thermodynamic properties under pressure. We pay attention to the metallization that occurs when the investigated compounds undergo a phase transition from chalcopyrite to the NaCl structure. Electron localization function analysis shows that the local valence basin attractors values decrease as a function of pressure. As the pressure increases, the tetragonal distortion ( c/ a) diminishes while the degree of ionicity enhances. In addition, by means of atom in molecule approach, atomic-like local compressibility and pressures are analyzed. We found that the basins volumes of the investigated compounds in the NaCl phase have lower compressibilities than those in the chalcopyrite phase. According to the predicted core-valence basins, the phosphorus cation is found to be the more affected by the hydrostatic pressure.

Excess electrons in ice: a density functional theory study.

PubMed

Bhattacharya, Somesh Kr; Inam, Fakharul; Scandolo, Sandro

2014-02-21

We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites. In contrast, in amorphous ice excess electrons find it equally favorable to localize in bulk and in surface states which we attribute to the preexisting precursor states in the disordered structure. In all cases excess electrons are found to occupy the vacuum regions of the molecular network. The electron localization in the bulk of amorphous ice is assisted by its distorted hydrogen bonding network as opposed to the crystalline phase. Although qualitative, our results provide a simple interpretation of the large differences observed in the dynamics and localization of excess electrons in crystalline and amorphous ice films on metals.

Hiding the weakness: structural robustness using origami design

NASA Astrophysics Data System (ADS)

Liu, Bin; Santangelo, Christian; Cohen, Itai

2015-03-01

A non-deformable structure is typically associated with infinitely stiff materials that resist distortion. In this work, we designed a structure with a region that will not deform even though it is made of arbitrarily compliant materials. More specifically, we show that a foldable sheet with a circular hole in the middle can be deformed externally with the internal geometry of the hole unaffected. Instead of strengthening the local stiffness, we fine tune the crease patterns so that all the soft modes that can potentially deform the internal geometry are not accessible through strain on the external boundary. The inner structure is thus protected by the topological mechanics, based on the detailed geometry of how the vertices in the foldable sheet are connected. In this way, we isolate the structural robustness from the mechanical properties of the materials, which introduces an extra degree of freedom for structural design.

Structure-activity correlations in a nickel-borate oxygen evolution catalyst.

PubMed

Bediako, D Kwabena; Lassalle-Kaiser, Benedikt; Surendranath, Yogesh; Yano, Junko; Yachandra, Vittal K; Nocera, Daniel G

2012-04-18

An oxygen evolution catalyst that forms as a thin film from Ni(aq)(2+) solutions containing borate electrolyte (Ni-B(i)) has been studied by in situ X-ray absorption spectroscopy. A dramatic increase in catalytic rate, induced by anodic activation of the electrodeposited films, is accompanied by structure and oxidation state changes. Coulometric measurements correlated with X-ray absorption near-edge structure spectra of the active catalyst show that the nickel centers in activated films possess an average oxidation state of +3.6, indicating that a substantial proportion of nickel centers exist in a formal oxidation state of Ni(IV). In contrast, nickel centers in nonactivated films exist predominantly as Ni(III). Extended X-ray absorption fine structure reveals that activated catalyst films comprise bis-oxo/hydroxo-bridged nickel centers organized into sheets of edge-sharing NiO(6) octahedra. Diminished long-range ordering in catalyst films is due to their ostensibly amorphous nature. Nonactivated films display a similar oxidic nature but exhibit a distortion in the local coordination geometry about nickel centers, characteristic of Jahn-Teller distorted Ni(III) centers. Our findings indicate that the increase in catalytic activity of films is accompanied by changes in oxidation state and structure that are reminiscent of those observed for conversion of β-NiOOH to γ-NiOOH and consequently challenge the long-held notion that the β-NiOOH phase is a more efficient oxygen-evolving catalyst. © 2012 American Chemical Society

New mechanism of structuring associated with the quasi-merohedral twinning by an example of Ca{sub 1–x}La{sub x}F{sub 2+x} ordered solid solutions

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

Maksimov, S. K., E-mail: maksimov-sk@comtv.ru; Maksimov, K. S., E-mail: kuros@rambler.ru; Sukhov, N. D.

Merohedry is considered an inseparable property of atomic structures, and uses for the refinement of structural data in a process of correct determination of structure of compounds. Transformation of faulty structures stimulated by decreasing of systemic cumulative energy leads to generation of merohedral twinning type. Ordering is accompanied by origin of antiphase domains. If ordering belongs to the CuAu type, it is accompanied by tetragonal distortions along different (100) directions. If a crystal consists of mosaic of nanodimensional antiphase domains, the conjugation of antiphase domains with different tetragonality leads to monoclinic distortions, at that, conjugated domains are distorted mirrorly. Similarmore » system undergoes further transformation by means of quasi-merohedral twinning. As a result of quasi-merohedry, straight-lines of lattices with different monoclinic distortions are transformed into coherent lattice broken-lines providing minimization of the cumulative energy. Structuring is controlled by regularities of the self-organization. However stochasticity of ordering predetermines the origin areas where few domains with different tetragonality contact which leads to the origin of faulty fields braking regular passage of structuring. Resulting crystal has been found structurally non-uniform, furthermore structural non-uniformity permits identifying elements and stages of a process. However there is no precondition preventing arising the origin of homogenous states. Effect has been revealed in Ca{sub 1–x}La{sub x}F{sub 2+x} solid solution, but it can be expected that distortions of regular alternation of ions similar to antiphase domains can be obtained in non-equilibrium conditions in compounds and similar effect of the quasi-merohedry can falsify results of structural analysis.« less

Determination of the structures of small gold clusters on stepped magnesia by density functional calculations.

PubMed

Damianos, Konstantina; Ferrando, Riccardo

2012-02-21

The structural modifications of small supported gold clusters caused by realistic surface defects (steps) in the MgO(001) support are investigated by computational methods. The most stable gold cluster structures on a stepped MgO(001) surface are searched for in the size range up to 24 Au atoms, and locally optimized by density-functional calculations. Several structural motifs are found within energy differences of 1 eV: inclined leaflets, arched leaflets, pyramidal hollow cages and compact structures. We show that the interaction with the step clearly modifies the structures with respect to adsorption on the flat defect-free surface. We find that leaflet structures clearly dominate for smaller sizes. These leaflets are either inclined and quasi-horizontal, or arched, at variance with the case of the flat surface in which vertical leaflets prevail. With increasing cluster size pyramidal hollow cages begin to compete against leaflet structures. Cage structures become more and more favourable as size increases. The only exception is size 20, at which the tetrahedron is found as the most stable isomer. This tetrahedron is however quite distorted. The comparison of two different exchange-correlation functionals (Perdew-Burke-Ernzerhof and local density approximation) show the same qualitative trends. This journal is © The Royal Society of Chemistry 2012

Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER.

PubMed

Smart, Oliver S; Womack, Thomas O; Flensburg, Claus; Keller, Peter; Paciorek, Włodek; Sharff, Andrew; Vonrhein, Clemens; Bricogne, Gérard

2012-04-01

Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct 'target' structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less than 5.5 Å between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not similar. Because LSSR are local, there is no need to separate out domains. Some restraint pruning is still necessary, but this has been automated. LSSR have been available to academic users of BUSTER since 2009 with the easy-to-use -autoncs and -target target.pdb options. The use of LSSR is illustrated in the re-refinement of PDB entries 5rnt, where -target enables the correct ligand-binding structure to be found, and 1osg, where -autoncs contributes to the location of an additional copy of the cyclic peptide ligand.

Redshift sensitivity of the Kaiser effect

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

Simpson, Fergus

2010-02-15

We explore potential strategies for testing general relativity via the coherent motions of galaxies. Our position at z=0 provides the reference point for distance measures in cosmology. By contrast, the cosmic microwave background at z{approx_equal}1100 acts as the point of reference for the growth of a large-scale structure. As a result, we find there is a lack of synergy between growth and distance measures. We show that, when measuring the gravitational growth index {gamma} using redshift-space distortions, typically 80% of the signal corresponds to the local growth rate at the galaxy bin location, while the remaining fraction is determined bymore » its behavior at higher redshifts. In order to clarify whether modified gravity may be responsible for the dark energy phenomenon, the aim is to search for a modification to the growth of structure. One might expect the magnitude of this deviation to be commensurate with the apparent dark energy density {Omega}{sub {Lambda}}(z). This provides an incentive to study redshift-space distortions at as low a redshift as is practical. Specifically, we find the region around z=0.5 offers the optimal balance of available volume and signal strength.« less

Near-field interaction of colloid near wavy walls

NASA Astrophysics Data System (ADS)

Luo, Yimin; Serra, Francesca; Wong, Denise; Steager, Edward; Stebe, Kathleen

Anisotropic media can be used to manipulate colloids, in tandem with carefully designed boundary conditions. For example, in bulk nematic liquid crystal, a wall with homeotropic anchoring repels a colloid with the same anchoring; yet by changing the surface topography from planar to concave, one can turn repulsion into attraction. We explore the behaviors of micro-particles with associated topological defects (hedgehogs or Saturn rings) near wavy walls. The walls locally excite disturbance, which decays into bulk. The range of influence is related to the curvature. The distortion can be used to position particles, either directly on the structure or at a distance away, based on the ``splay-matching'' rules. When distortion becomes stronger through the deepening of the well, the splay field created by the wall can prompt transformation from a Saturn ring to a hedgehog. We combine wells of different wavelength and depth to direct colloid movement. We apply a magnetic field to reset the initial position of ferromagnetic colloids and subsequently release them to probe the elastic energy landscape. Our platform enables manipulation, particle selection, and a detailed study of defect structure under the influence of curvature. Army Research Office.

Localized defects in radiation-damaged zircon

PubMed

Rios; Malcherek; Salje; Domeneghetti

2000-12-01

The crystal structure of a radiation-damaged natural zircon, ZrSiO(4) (alpha-decay radiation dose is ca 1.8 x 10(18) alpha-decay events g(-1)), has been determined. The anisotropic unit-cell swelling observed in the early stages of the amorphization process (0.17% along the a axis and 0.62% along the c axis compared with the undamaged material) is a consequence of the anisotropy of the expansion of ZrO(8) polyhedra. Larger anisotropic displacement parameters were found for Zr and O atoms, indicating that the distortion produced by alpha particle-induced localized defects mainly affects the ZrO(8) unit. The overall shape of SiO(4) tetrahedra remains essentially undistorted, while Si-O bonds are found to lengthen by 0.43%.

Yb3+-doped rod-type amplifiers with local adiabatic tapers for peak power scaling and beam quality improvement

NASA Astrophysics Data System (ADS)

Zhu, Yuan; Eschrich, Tina; Leich, Martin; Grimm, Stephan; Kobelke, Jens; Lorenz, Martin; Bartelt, Hartmut; Jäger, Matthias

2017-10-01

The use of short local tapers in large mode area fiber amplifiers is proposed for peak power scaling while maintaining good beam quality. To avoid modal distortions, the powder-sintering (REPUSIL) method was employed to obtain core materials with excellent refractive index homogeneity. First experiments with Yb3+-doped rod-type amplifiers delivered 2 ns pulses with peak powers of 540 kW and energies of 1.4 mJ for the untapered rod and 230 kW for the tapered rod (limited by facet damage). The beam quality improved from an M 2 value of approximately 10 to 3.5. The investigation of the taper structure indicates room for further improvement.

Temperature induced distortions in space telescope mirrors

NASA Technical Reports Server (NTRS)

Nied, H. F.; Rudmann, A. A.

1993-01-01

In this paper, it is illustrated how measured instantaneous coefficients of thermal expansion (CTE) can be accurately taken into account when modeling the structural behavior of space based optical systems. In particular, the importance of including CTE spatial variations in the analysis of optical elements is emphasized. A comparison is made between the CTE's of three optical materials commonly used in the construction of space mirrors (ULE, Zerodur, and beryllium). The overall impact that selection of any one of these materials has on thermal distortions is briefly discussed. As an example of how temperature dependent spatial variations in thermal strain can be accurately incorporated in the thermo-structural analysis of a precision optical system, a finite element model is developed, which is used to estimate the thermally induced distortions in the Hubble Space Telescope's (HST) primary mirror. In addition to the structural analysis, the optical aberrations due to thermally induced distortions are also examined. These calculations indicate that thermal distortions in HST's primary mirror contribute mainly to defocus error with a relatively small contribution to spherical aberration.

The stabilization mechanism of titanium cluster

NASA Astrophysics Data System (ADS)

Sun, Houqian; Ren, Yun; Hao, Yuhua; Wu, Zhaofeng; Xu, Ning

2015-05-01

A systematic and comparative theoretical study on the stabilization mechanism of titanium cluster has been performed by selecting the clusters Tin (n=3, 4, 5, 7, 13, 15 and 19) as representatives in the framework of density-functional theory. For small clusters Tin (n=3, 4 and 5), the binding energy gain due to spin polarization is substantially larger than that due to structural distortion. For medium clusters Ti13 and Ti15, both have about the same contribution. For Tin (n=4, 5, 13 and 15), when the undistorted high symmetric structure with spin-polarization is changed into the lowest energy structure, the energy level spelling due to distortion fails to reverse the level order of occupied and unoccupied molecular orbital (MO) of two type spin states, the spin configuration remains unchanged. In spin restricted and undistorted high symmetric structure, d orbitals participate in the hybridization in MOs, usually by way of a less distorted manner, and weak bonds are formed. In contrast, d orbitals take part in the formation of MOs in the ground state structure, usually in a distorted manner, and strong covalent metallic bonds are formed.

The influence of transducer operating point on distortion generation in the cochlea

NASA Astrophysics Data System (ADS)

Sirjani, Davud B.; Salt, Alec N.; Gill, Ruth M.; Hale, Shane A.

2004-03-01

Distortion generated by the cochlea can provide a valuable indicator of its functional state. In the present study, the dependence of distortion on the operating point of the cochlear transducer and its relevance to endolymph volume disturbances has been investigated. Calculations have suggested that as the operating point moves away from zero, second harmonic distortion would increase. Cochlear microphonic waveforms were analyzed to derive the cochlear transducer operating point and to quantify harmonic distortions. Changes in operating point and distortion were measured during endolymph manipulations that included 200-Hz tone exposures at 115-dB SPL, injections of artificial endolymph into scala media at 80, 200, or 400 nl/min, and treatment with furosemide given intravenously or locally into the cochlea. Results were compared with other functional changes that included action potential thresholds at 2.8 or 8 kHz, summating potential, endocochlear potential, and the 2 f1-f2 and f2-f1 acoustic emissions. The results demonstrated that volume disturbances caused changes in the operating point that resulted in predictable changes in distortion. Understanding the factors influencing operating point is important in the interpretation of distortion measurements and may lead to tests that can detect abnormal endolymph volume states.

New selection effect in statistical investigations of supernova remnants

NASA Astrophysics Data System (ADS)

Allakhverdiev, A. O.; Guseinov, O. Kh.; Kasumov, F. K.

1986-01-01

The influence of H II regions on the parameters of supernova remnants (SNR) is investigated. It has been shown that the projection of such regions on the SNRs leads to: a) local changes of morphological structure of young shell-type SNRs and b) considerable distortions of integral parameters of evolved shell-type SNRs (with D > 10 pc) and plerions, up to their complete undetectability on the background of classical and gigantic H II regions. A new selection effect, in fact, arises from these factors connected with additional limitations made by the real structure of the interstellar medium on the statistical investigations of SNRs. The influence of this effect on the statistical completeness of objects has been estimated.

Localization and Mapping Using Only a Rotating FMCW Radar Sensor

PubMed Central

Vivet, Damien; Checchin, Paul; Chapuis, Roland

2013-01-01

Rotating radar sensors are perception systems rarely used in mobile robotics. This paper is concerned with the use of a mobile ground-based panoramic radar sensor which is able to deliver both distance and velocity of multiple targets in its surrounding. The consequence of using such a sensor in high speed robotics is the appearance of both geometric and Doppler velocity distortions in the collected data. These effects are, in the majority of studies, ignored or considered as noise and then corrected based on proprioceptive sensors or localization systems. Our purpose is to study and use data distortion and Doppler effect as sources of information in order to estimate the vehicle's displacement. The linear and angular velocities of the mobile robot are estimated by analyzing the distortion of the measurements provided by the panoramic Frequency Modulated Continuous Wave (FMCW) radar, called IMPALA. Without the use of any proprioceptive sensor, these estimates are then used to build the trajectory of the vehicle and the radar map of outdoor environments. In this paper, radar-only localization and mapping results are presented for a ground vehicle moving at high speed. PMID:23567523

Localization and mapping using only a rotating FMCW radar sensor.

PubMed

Vivet, Damien; Checchin, Paul; Chapuis, Roland

2013-04-08

Rotating radar sensors are perception systems rarely used in mobile robotics. This paper is concerned with the use of a mobile ground-based panoramic radar sensor which is able to deliver both distance and velocity of multiple targets in its surrounding. The consequence of using such a sensor in high speed robotics is the appearance of both geometric and Doppler velocity distortions in the collected data. These effects are, in the majority of studies, ignored or considered as noise and then corrected based on proprioceptive sensors or localization systems. Our purpose is to study and use data distortion and Doppler effect as sources of information in order to estimate the vehicle's displacement. The linear and angular velocities of the mobile robot are estimated by analyzing the distortion of the measurements provided by the panoramic Frequency Modulated Continuous Wave (FMCW) radar, called IMPALA. Without the use of any proprioceptive sensor, these estimates are then used to build the trajectory of the vehicle and the radar map of outdoor environments. In this paper, radar-only localization and mapping results are presented for a ground vehicle moving at high speed.

Comparison of distortions of complex aluminium sections formed in single-step and incremental roll bending

NASA Astrophysics Data System (ADS)

Farstad, Jan Magnus Granheim; Netland, Øyvind; Welo, Torgeir

2017-10-01

This paper presents the results from a second series of experiments made to study local plastic deformations of a complex, hollow aluminium extrusion formed in roll bending. The first experimental series utilizing a single step roll bending sequence has been presented at the ESAFORM 2016 conference by Farstad et. al. In this recent experimental series, the same aluminium extrusion was formed in incremental steps. The objective was to investigate local distortions of the deformed cross section as a result of different number of steps employed to arrive at the final global shape of the extrusion. Moreover, the results between the two experimental series are compared, focusing on identifying differences in both the desired and the undesired deformations taking place as a result of bending and contact stresses. The profiles formed through multiple passes had less undesirable local distortions of the cross-section than the profiles that were formed in a single pass. However, the springback effect was more pronounced, meaning that the released radii of the profiles were higher.

JWST ISIM Distortion Analysis Challenge

NASA Technical Reports Server (NTRS)

Cifie, Emmanuel; Matzinger, Liz; Kuhn, Jonathan; Fan, Terry

2004-01-01

Very tight distortion requirements are imposed on the JWST's ISM structure due to the sensitivity of the telescope's mirror segment and science instrument positioning. The ISIM structure is a three dimensional truss with asymmetric gusseting and metal fittings. One of the primary challenges for ISIM's analysis team is predicting the thermal distortion of the structure both from the bulk cooldown from ambient to cryo, and the smaller temperature changes within the cryogenic operating environment. As a first cut to estimate thermal distortions, a finite element model of bar elements was created. Elements representing joint areas and metal fittings use effective properties that match the behavior of the stack-up of the composite tube, gusset and adhesive under mechanical and thermal loads. These properties were derived by matching tip deflections of a solid model simplified T-joint. Because of the structure s asymmetric gusseting, this effective property model is a first attempt at predicting rotations that cannot be captured with a smeared CTE approach. In addition to the finite element analysis, several first order calculations have been performed to gauge the feasibility of the material design. Because of the stringent thermal distortion requirements at cryogenic temperatures, a composite tube material with near zero or negative CTE is required. A preliminary hand analysis of the contribution of the various components along the distortion path between FGS and the other instruments, neglecting second order effects were examined. A plot of bounding tube longitudinal and transverse CTEs for thermal stability requirements was generated to help determine the feasibility of meeting these requirements. This analysis is a work in progress en route to a large degree of freedom hi-fidelity FEA model for distortion analysis. Methods of model reduction, such as superelements, are currently being investigated.

Distortion of 3D SU8 photonic structures fabricated by four-beam holographic lithography withumbrella configuration.

PubMed

Zhu, Xuelian; Xu, Yongan; Yang, Shu

2007-12-10

We present a quantitative study of the distortion from a threeterm diamond-like structure fabricated in SU8 polymer by four-beam holographic lithography. In the study of the refraction effect, theory suggests that the lattice in SU8 should be elongated in the [111] direction but have no distortion in the (111) plane, and each triangular-like hole array in the (111) plane would rotate by ~30 degrees away from that in air. Our experiments agree with the prediction on the periodicity in the (111) plane and the rotation due to refraction effect, however, we find that the film shrinkage during lithographic process has nearly compensated the predicted elongation in the [111] direction. In study of photonic bandgap (PBG) properties of silicon photonic crystals templated by the SU8 structure, we find that the distortion has decreased quality of PBG.

Chemical probes of the conformation of DNA modified by cis-diamminedichloroplatinum(II)

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

Marrot, L.; Leng, M.

The purpose of this work was to analyze at the nucleotide level the distortions induced by the binding of cis-diamminedichloroplatinum(II) (cis-DDP) to DNA by means of chemical probes. In order to test the chemical probes, experiments were first carried out on two platinated oligonucleotides. It has been verified by circular dichroism and gel electrophoresis that the binding of cis-DDP to an AG or to a GTG site within a double-stranded oligonucleotide distorts the double helix. The reactivity of the oligonucleotide platinated at the GTG site with chloroacetaldehyde, diethyl pyrocarbonate, and osmium tetraoxide, respectively, suggests a local denaturation of the doublemore » helix. The 5'G residue and the T residue within the adduct are no longer paired, while the 3'G residue is paired. The double helix is more distorted (but not denatured) at the 5' side of the adduct than at the 3' side. The reactivities of the chemical probes with six platinated DNA restriction fragments show that even at a relatively high level of platination only a few base pairs are unpaired but the double helix is largely distorted. No local denaturation has been detected at the GG sites separated from the nearest GG or AG sites by at least three base pairs. The AG sites separated from the nearest AG or GG sites by at least three base pairs do not denature the double helix locally when they are in the sequences puAG/pyTC. It is suggested that the distortion within these sequences is induced by adducts located further away along the DNA fragments, these sequences not being the major sites for the binding of cis-DDP.« less

Structural characterization of synthetic and protein-bound porphyrins in terms of the lowest-frequency normal coordinates of the macrocycle

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

Jentzen, W.; Song, X.Z.; Shelnutt, J.A.

1997-02-27

The X-ray crystal structures of synthetic and protein-bound metalloporphyrins are analyzed using a new normal structural decomposition method for classifying and quantifying their out-of-plane and in-plane distortions. These distortions are characterized in terms of equivalent displacements along the normal coordinates of the D{sub 4h}-symmetric porphyrin macrocycle (normal deformations). It is shown that the macrocyclic structure is, even in highly distorted porphyrins, accurately represented by displacements along only the lowest-frequency normal coordinates. Accordingly, the macrocyclic structure obtained from just the out-of-plane normal deformations of the saddling (sad, B{sub 2u})-, ruffling (ruf, B{sub 1u})-, doming (dom, A{sub 2u})-, waving [wav(x), wav(y); E{submore » g}]-, and propellering (pro, A{sub 1u})-type essentially simulates the out-of-plane distortion of the X-ray crystal structure. Similarly, the observed in-plane distortions are decomposed into in-plane normal deformations corresponding to the lowest-frequency vibrational modes including macrocycle stretching in the direction of the meso-carbon atoms (meso-str, B{sub 2g}), stretching in the direction of the nitrogen atoms (N-str, B{sub 1g}), x and y pyrrole translations [trn(x), trn(y); E{sub u}], macrocycle breathing (bre, A{sub 1g}), and pyrrole rotation (rot, A{sub 2g}). 71 refs., 9 figs., 4 tabs.« less

Traveling magnetopause distortion related to a large-scale magnetosheath plasma jet: THEMIS and ground-based observations

NASA Astrophysics Data System (ADS)

Dmitriev, A. V.; Suvorova, A. V.

2012-08-01

Here, we present a case study of THEMIS and ground-based observations of the perturbed dayside magnetopause and the geomagnetic field in relation to the interaction of an interplanetary directional discontinuity (DD) with the magnetosphere on 16 June 2007. The interaction resulted in a large-scale local magnetopause distortion of an "expansion - compression - expansion" (ECE) sequence that lasted for ˜15 min. The compression was caused by a very dense, cold, and fast high-βmagnetosheath plasma flow, a so-called plasma jet, whose kinetic energy was approximately three times higher than the energy of the incident solar wind. The plasma jet resulted in the effective penetration of magnetosheath plasma inside the magnetosphere. A strong distortion of the Chapman-Ferraro current in the ECE sequence generated a tripolar magnetic pulse "decrease - peak- decrease" (DPD) that was observed at low and middle latitudes by some ground-based magnetometers of the INTERMAGNET network. The characteristics of the ECE sequence and the spatial-temporal dynamics of the DPD pulse were found to be very different from any reported patterns of DD interactions with the magnetosphere. The observed features only partially resembled structures such as FTE, hot flow anomalies, and transient density events. Thus, it is difficult to explain them in the context of existing models.

Nuclear Magnetic Resonance Studies of an N2-Guanine Adduct Derived from the Tumorigen Dibenzo[a,l]pyrene in DNA: Impact of Adduct Stereochemistry, Size, and Local DNA Sequence on Solution Conformations

PubMed Central

2015-01-01

The dimensions and arrangements of aromatic rings (topology) in adducts derived from the reactions of polycyclic aromatic hydrocarbon (PAH) diol epoxide metabolites with DNA influence the distortions and stabilities of double-stranded DNA, and hence their recognition and processing by the human nucleotide excision repair (NER) system. Dibenzo[a,l]pyrene (DB[a,l]P) is a highly tumorigenic six-ring PAH, which contains a nonplanar and aromatic fjord region that is absent in the structurally related bay region five-ring PAH benzo[a]pyrene (B[a]P). The PAH diol epoxide–DNA adducts formed include the stereoisomeric 14S and 14Rtrans-anti-DB[a,l]P-N2-dG and the stereochemically analogous 10S- and 10R-B[a]P-N2-dG (B[a]P-dG) guanine adducts. However, nuclear magnetic resonance (NMR) solution studies of the 14S-DB[a,l]P-N2-dG adduct in DNA have not yet been presented. Here we have investigated the 14S-DB[a,l]P-N2-dG adduct in two different sequence contexts using NMR methods with distance-restrained molecular dynamics simulations. In duplexes with dC opposite the adduct deleted, a well-resolved base-displaced intercalative adduct conformation can be observed. In full duplexes, in contrast to the intercalated 14R stereoisomeric adduct, the bulky DB[a,l]P residue in the 14S adduct is positioned in a greatly widened and distorted minor groove, with significant disruptions and distortions of base pairing at the lesion site and two 5′-side adjacent base pairs. These unique structural features are significantly different from those of the stereochemically analogous but smaller B[a]P-dG adduct. The greater size and different topology of the DB[a,l]P aromatic ring system lead to greater structurally destabilizing DNA distortions that are partially compensated by stabilizing DB[a,l]P-DNA van der Waals interactions, whose combined effects impact the NER response to the adduct. These structural results broaden our understanding of the structure–function relationship in NER. PMID:24617538

Mapping polaronic states and lithiation gradients in individual V 2O 5 nanowires

DOE PAGES

De Jesus, Luis R.; Horrocks, Gregory A.; Liang, Yufeng; ...

2016-06-28

The rapid insertion and extraction of Li ions from a cathode material is imperative for the functioning of a Li-ion battery. In many cathode materials such as LiCoO 2 , lithiation proceeds through solid-solution formation, whereas in other materials such as LiFePO 4 lithiation/delithiation is accompanied by a phase transition between Li-rich and Li-poor phases. We demonstrate using scanning transmission X-ray microscopy (STXM) that in individual nanowires of layered V 2 O 5 , lithiation gradients observed on Li-ion intercalation arise from electron localization and local structural polarization. Electrons localized on the V 2 O 5 framework couple to localmore » structural distortions, giving rise to small polarons that serves as a bottleneck for further Li-ion insertion. The stabilization of this polaron impedes equilibration of charge density across the nanowire and gives rise to distinctive domains. The enhancement in charge/discharge rates for this material on nanostructuring can be attributed to circumventing challenges with charge transport from polaron formation.« less

Small-scale behavior in distorted turbulent boundary layers at low Reynolds number

NASA Technical Reports Server (NTRS)

Saddoughi, Seyed G.

1994-01-01

During the last three years we have conducted high- and low-Reynolds-number experiments, including hot-wire measurements of the velocity fluctuations, in the test-section-ceiling boundary layer of the 80- by 120-foot Full-Scale Aerodynamics Facility at NASA Ames Research Center, to test the local-isotropy predictions of Kolmogorov's universal equilibrium theory. This hypothesis, which states that at sufficiently high Reynolds numbers the small-scale structures of turbulent motions are independent of large-scale structures and mean deformations, has been used in theoretical studies of turbulence and computational methods such as large-eddy simulation; however, its range of validity in shear flows has been a subject of controversy. The present experiments were planned to enhance our understanding of the local-isotropy hypothesis. Our experiments were divided into two sets. First, measurements were taken at different Reynolds numbers in a plane boundary layer, which is a 'simple' shear flow. Second, experiments were designed to address this question: will our criteria for the existence of local isotropy hold for 'complex' nonequilibrium flows in which extra rates of mean strain are added to the basic mean shear?

Phase Inversion: Inferring Solar Subphotospheric Flow and Other Asphericity from the Distortion of Acoustic Waves

NASA Technical Reports Server (NTRS)

Gough, Douglas; Merryfield, William J.; Toomre, Juri

1998-01-01

A method is proposed for analyzing an almost monochromatic train of waves propagating in a single direction in an inhomogeneous medium that is not otherwise changing in time. An effective phase is defined in terms of the Hilbert transform of the wave function, which is related, via the JWKB approximation, to the spatial variation of the background state against which the wave is propagating. The contaminating effect of interference between the truly monochromatic components of the train is eliminated using its propagation properties. Measurement errors, provided they are uncorrelated, are manifest as rapidly varying noise; although that noise can dominate the raw phase-processed signal, it can largely be removed by low-pass filtering. The intended purpose of the analysis is to determine the distortion of solar oscillations induced by horizontal structural variation and material flow. It should be possible to apply the method directly to sectoral modes. The horizontal phase distortion provides a measure of longitudinally averaged properties of the Sun in the vicinity of the equator, averaged also in radius down to the depth to which the modes penetrate. By combining such averages from different modes, the two-dimensional variation can be inferred by standard inversion techniques. After taking due account of horizontal refraction, it should be possible to apply the technique also to locally sectoral modes that propagate obliquely to the equator and thereby build a network of lateral averages at each radius, from which the full three-dimensional structure of the Sun can, in principle, be determined as an inverse Radon transform.

Localized one-dimensional single voxel magnetic resonance spectroscopy without J coupling modulations.

PubMed

Lin, Yanqin; Lin, Liangjie; Wei, Zhiliang; Zhong, Jianhui; Chen, Zhong

2016-12-01

To acquire single voxel localized one-dimensional 1 H magnetic resonance spectroscopy (MRS) without J coupling modulations, free from amplitude and phase distortions. A pulse sequence, named PRESSIR, is developed for volume localized MRS without J modulations at arbitrary echo time (TE). The J coupling evolution is suppressed by the J-refocused module that uses a 90° pulse at the midpoint of a double spin echo. The localization performance of the PRESSIR sequence was tested with a two-compartment phantom. The proposed sequence shows similar voxel localization accuracy as PRESS. Both PRESSIR and PRESS sequences were performed on MRS brain phantom and pig brain tissue. PRESS spectra suffer from amplitude and phase distortions due to J modulations, especially under moderate and long TEs, while PRESSIR spectra are almost free from distortions. The PRESSIR sequence proposed herein enables the acquisition of single voxel in-phase MRS within a single scan. It allows an enhanced signal intensity of J coupling metabolites and reducing undesired broad resonances with short T2s while suppressing J modulations. Moreover, it provides an approach for direct measurement of nonoverlapping J coupling peaks and of transverse relaxation times T2s. Magn Reson Med 76:1661-1667, 2016. © 2015 International Society for Magnetic Resonance in Medicine. © 2015 International Society for Magnetic Resonance in Medicine.

Effect of Al-doped YCrO3 on structural, electronic and magnetic properties

NASA Astrophysics Data System (ADS)

Durán, A.; Verdín, E.; Conde, A.; Escamilla, R.

2018-05-01

Structural, dielectric and magnetic properties were investigated in the YCr1-xAlxO3 with 0 < x < 0.5 compositions. XRD and XPS studies show that the partial substitution of the Al3+ ion decreases the cell volume of the orthorhombic structure without changes in the oxidation state of the Cr3+ ions. We discuss two mechanisms that could have a significant influence on the magnetic properties. The first is related to local deformation occurring for x < 0.1 of Al content and the second is related to change of the electronic structure. The local deformation is controlled by the inclination of the octahedrons and the octahedral distortion having a strong effect on the TN and the coercive field at low Al concentrations. On the other hand, the decreasing of the magnetization values (Mr and Hc) is ascribed to changes in the electronic structure, which is confirmed by a decreasing of the contribution of Cr 3d states at Fermi level due to increasing Al3+ content. Thus, we analyzed and discussed that both mechanisms influence the electronic properties of the YCr1-xAlxO3 solid solution.

Lattice distortions and local compressibility around trivalent rare-earth impurities in fluorites

NASA Astrophysics Data System (ADS)

Tovar, M.; Ramos, C. A.; Fainstein, C.

1983-10-01

We have calculated the lattice distortions around trivalent rare-earth dilute impurities, occupying substitutionally metal sites in fluorites. Explicit results are given for the equilibrium positions of the nearest fluorine ligands, R, the induced electric dipole moments, and the local hydrostatic strains for MF2 (M=Cd, Ca, Sr, Pb, and Ba). These results are used to study the impurity-ligand distance dependence of the fourth-order cubic-crystal-field parameter, b4, for Gd3+ and the isoelectronic ion Eu2+. Comparison is made with the change of b4 with hydrostatic stress using the calculated local compressibility of the lattice. A consistent description of the experimental data is obtained assuming b4~R-m with m~10.

Experimental thermal mechanics of deployable boom structures

NASA Technical Reports Server (NTRS)

Predmore, R.

1972-01-01

An apparatus was developed for thermal distortion measurements on deployable boom structures. The calibration procedure and thermal static bending plus twist measurements are considered. The thermal mechanics test facility is described. A table is presented for several examples of spacecraft applications of thermal static distortion measurements on 3-m deployable booms.

Stability of Lobed Balloons

NASA Technical Reports Server (NTRS)

Ball, Danny (Technical Monitor); Pagitz, M.; Pellegrino, Xu S.

2004-01-01

This paper presents a computational study of the stability of simple lobed balloon structures. Two approaches are presented, one based on a wrinkled material model and one based on a variable Poisson s ratio model that eliminates compressive stresses iteratively. The first approach is used to investigate the stability of both a single isotensoid and a stack of four isotensoids, for perturbations of in.nitesimally small amplitude. It is found that both structures are stable for global deformation modes, but unstable for local modes at su.ciently large pressure. Both structures are stable if an isotropic model is assumed. The second approach is used to investigate the stability of the isotensoid stack for large shape perturbations, taking into account contact between di.erent surfaces. For this structure a distorted, stable configuration is found. It is also found that the volume enclosed by this con.guration is smaller than that enclosed by the undistorted structure.

A method to correct coordinate distortion in EBSD maps

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

Zhang, Y.B., E-mail: yubz@dtu.dk; Elbrønd, A.; Lin, F.X.

2014-10-15

Drift during electron backscatter diffraction mapping leads to coordinate distortions in resulting orientation maps, which affects, in some cases significantly, the accuracy of analysis. A method, thin plate spline, is introduced and tested to correct such coordinate distortions in the maps after the electron backscatter diffraction measurements. The accuracy of the correction as well as theoretical and practical aspects of using the thin plate spline method is discussed in detail. By comparing with other correction methods, it is shown that the thin plate spline method is most efficient to correct different local distortions in the electron backscatter diffraction maps. -more » Highlights: • A new method is suggested to correct nonlinear spatial distortion in EBSD maps. • The method corrects EBSD maps more precisely than presently available methods. • Errors less than 1–2 pixels are typically obtained. • Direct quantitative analysis of dynamic data are available after this correction.« less

Pulse-coupled neural nets: translation, rotation, scale, distortion, and intensity signal invariance for images.

PubMed

Johnson, J L

1994-09-10

The linking-field neural network model of Eckhorn et al. [Neural Comput. 2, 293-307 (1990)] was introduced to explain the experimentally observed synchronous activity among neural assemblies in the cat cortex induced by feature-dependent visual activity. The model produces synchronous bursts of pulses from neurons with similar activity, effectively grouping them by phase and pulse frequency. It gives a basic new function: grouping by similarity. The synchronous bursts are obtained in the limit of strong linking strengths. The linking-field model in the limit of moderate-to-weak linking characterized by few if any multiple bursts is investigated. In this limit dynamic, locally periodic traveling waves exist whose time signal encodes the geometrical structure of a two-dimensional input image. The signal can be made insensitive to translation, scale, rotation, distortion, and intensity. The waves transmit information beyond the physical interconnect distance. The model is implemented in an optical hybrid demonstration system. Results of the simulations and the optical system are presented.

Jahn-Teller effect on the [TiF 4F 4F int] 6-(C 4v) and [NiF 4F 4F int] 7-(C 4v) clusters embedded into SrF 2 crystals

NASA Astrophysics Data System (ADS)

Ulanov, V. A.; Zhiteitcev, E. R.; Varlamov, A. G.

2007-07-01

By means of EPR method the associative [TiF 4F 4F int] 6-(C 4v) and [NiF 4F 4F int] 7-(C 4v) centers were revealed in the fluorite type SrF 2:Ti and SrF 2:Ni crystals grown by Bridgman method in helium atmosphere containing some amount of a fluorine gas. It was found that at low temperatures the local structures of these associative centers were exposed to a static rhombic distortion. The reasons of such distortions were accounted for by the assumption that the E ⊗ ( b1 + b2) vibronic interaction became effective due to that the ground orbital states of the [TiF 4F 4F int] 6-(C 4v) and [NiF 4F 4F int] 7-(C 4v) centers occurred to be doubly degenerated.

Elastic moduli of the distorted Kagome-lattice ferromagnet Nd3Ru4Al12

NASA Astrophysics Data System (ADS)

Suzuki, Takashi; Mizuno, Takuyou; Takezawa, Kohki; Kamikawa, Shuhei; Andreev, Alexander V.; Gorbunov, Denis I.; Henriques, Margarida S.; Ishii, Isao

2018-05-01

The distorted kagome-lattice compound Nd3Ru4Al12 has the hexagonal structure. This compound is reported as a ferromagnet in which spins are aligned along the c-axis with the Curie temperature TC = 39 K . The nature of localized f-electrons is expected in Nd3Ru4Al12, and magnetic anisotropy can be attributed to a crystal electric field (CEF) effect. We performed ultrasonic measurements on a Nd3Ru4Al12 single-crystalline sample in order to investigate the phase transition at TC and the CEF effect. All longitudinal and transverse elastic moduli increase monotonically with decreasing temperature, and no clear elastic softening due to a quadrupole interaction is detected under the hexagonal CEF. This result is in contrast to an isomorphic compound Dy3Ru4Al12 with a remarkable elastic softening of the transverse modulus C44. At the ferromagnetic phase transition, the moduli show obvious elastic anomalies, suggesting characteristic couplings between a strain and a magnetic order parameter.

Revolving scanning transmission electron microscopy: correcting sample drift distortion without prior knowledge.

PubMed

Sang, Xiahan; LeBeau, James M

2014-03-01

We report the development of revolving scanning transmission electron microscopy--RevSTEM--a technique that enables characterization and removal of sample drift distortion from atomic resolution images without the need for a priori crystal structure information. To measure and correct the distortion, we acquire an image series while rotating the scan coordinate system between successive frames. Through theory and experiment, we show that the revolving image series captures the information necessary to analyze sample drift rate and direction. At atomic resolution, we quantify the image distortion using the projective standard deviation, a rapid, real-space method to directly measure lattice vector angles. By fitting these angles to a physical model, we show that the refined drift parameters provide the input needed to correct distortion across the series. We demonstrate that RevSTEM simultaneously removes the need for a priori structure information to correct distortion, leads to a dramatically improved signal-to-noise ratio, and enables picometer precision and accuracy regardless of drift rate. Copyright © 2013 Elsevier B.V. All rights reserved.

Magnetic Field Homogenization of the Human Prefrontal Cortex with a Set of Localized Electrical Coils

PubMed Central

Juchem, Christoph; Nixon, Terence W.; McIntyre, Scott; Rothman, Douglas L.; de Graaf, Robin A.

2011-01-01

The prefrontal cortex is a common target brain structure in psychiatry and neuroscience due to its role in working memory and cognitive control. Large differences in magnetic susceptibility between the air-filled sinuses and the tissue/bone in the frontal part of the human head cause a strong and highly localized magnetic field focus in the prefrontal cortex. As a result, image distortion and signal dropout are observed in MR imaging. A set of external, electrical coils is presented that provides localized and high amplitude shim fields in the prefrontal cortex with minimum impact on the rest of the brain when combined with regular zero-to-second order spherical harmonics shimming. The experimental realization of the new shim method strongly minimized or even eliminated signal dropout in gradient-echo images acquired at settings typically used in functional magnetic resonance at 4 Tesla. PMID:19918909

Air-flow distortion and turbulence statistics near an animal facility

NASA Astrophysics Data System (ADS)

Prueger, J. H.; Eichinger, W. E.; Hipps, L. E.; Hatfield, J. L.; Cooper, D. I.

The emission and dispersion of particulates and gases from concentrated animal feeding operations (CAFO) at local to regional scales is a current issue in science and society. The transport of particulates, odors and toxic chemical species from the source into the local and eventually regional atmosphere is largely determined by turbulence. Any models that attempt to simulate the dispersion of particles must either specify or assume various statistical properties of the turbulence field. Statistical properties of turbulence are well documented for idealized boundary layers above uniform surfaces. However, an animal production facility is a complex surface with structures that act as bluff bodies that distort the turbulence intensity near the buildings. As a result, the initial release and subsequent dispersion of effluents in the region near a facility will be affected by the complex nature of the surface. Previous Lidar studies of plume dispersion over the facility used in this study indicated that plumes move in complex yet organized patterns that would not be explained by the properties of turbulence generally assumed in models. The objective of this study was to characterize the near-surface turbulence statistics in the flow field around an array of animal confinement buildings. Eddy covariance towers were erected in the upwind, within the building array and downwind regions of the flow field. Substantial changes in turbulence intensity statistics and turbulence-kinetic energy (TKE) were observed as the mean wind flow encountered the building structures. Spectra analysis demonstrated unique distribution of the spectral energy in the vertical profile above the buildings.

The structure of MgO-SiO2 glasses at elevated pressure.

PubMed

Wilding, Martin; Guthrie, Malcolm; Kohara, Shinji; Bull, Craig L; Akola, Jaakko; Tucker, Matt G

2012-06-06

The magnesium silicate system is an important geophysical analogue and neutron diffraction data from glasses formed in this system may also provide an initial framework for understanding the structure-dependent properties of related liquids that are important during planetary formation. Neutron diffraction data collected in situ for a single composition (38 mol% SiO(2)) magnesium silicate glass sample shows local changes in structure as pressure is increased from ambient conditions to 8.6 GPa at ambient temperature. A method for obtaining the fully corrected, total structure factor, S(Q), has been developed that allows accurate structural characterization as this weakly scattering glass sample is compressed. The measured S(Q) data indicate changes in chemical ordering with pressure and the real-space transforms show an increase in Mg-O coordination number and a distortion of the local environment around magnesium ions. We have used reverse Monte Carlo methods to compare the high pressure and ambient pressure structures and also compare the high pressure form with a more silica-poor glass (Mg(2)SiO(4)) that represents the approach to a more dense, void-free and topologically ordered structure. The Mg-O coordination number increases with pressure and we also find that the degree of continuous connectivity of Si-O bonds increases via a collapse of interstices.

Simultaneous measurements of density field and wavefront distortions in high speed flows

NASA Astrophysics Data System (ADS)

George, Jacob; Jenkins, Thomas; Trolinger, James; Hess, Cecil; Buckner, Benjamin

2017-09-01

This paper presents results from simultaneous measurements of fluid density and the resulting wavefront distortions in a sonic underexpanded jet. The density measurements were carried out using Rayleigh scattering, and the optical distortions were measured using a wavefront sensor based on phase shifting interferometry. The measurements represent a preliminary step toward relating wavefront distortions to a specific flow structure. The measured density field is used to compute the phase distortions using a wave propagation model based on a geometric-optics approximation, and the computed phase map shows moderate agreement with that obtained using the wavefront sensor.

Generalization of Equivalent Crystal Theory to Include Angular Dependence

NASA Technical Reports Server (NTRS)

Ferrante, John; Zypman, Fredy R.

2004-01-01

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

2D and 3D visualization methods of endoscopic panoramic bladder images

NASA Astrophysics Data System (ADS)

Behrens, Alexander; Heisterklaus, Iris; Müller, Yannick; Stehle, Thomas; Gross, Sebastian; Aach, Til

2011-03-01

While several mosaicking algorithms have been developed to compose endoscopic images of the internal urinary bladder wall into panoramic images, the quantitative evaluation of these output images in terms of geometrical distortions have often not been discussed. However, the visualization of the distortion level is highly desired for an objective image-based medical diagnosis. Thus, we present in this paper a method to create quality maps from the characteristics of transformation parameters, which were applied to the endoscopic images during the registration process of the mosaicking algorithm. For a global first view impression, the quality maps are laid over the panoramic image and highlight image regions in pseudo-colors according to their local distortions. This illustration supports then surgeons to identify geometrically distorted structures easily in the panoramic image, which allow more objective medical interpretations of tumor tissue in shape and size. Aside from introducing quality maps in 2-D, we also discuss a visualization method to map panoramic images onto a 3-D spherical bladder model. Reference points are manually selected by the surgeon in the panoramic image and the 3-D model. Then the panoramic image is mapped by the Hammer-Aitoff equal-area projection onto the 3-D surface using texture mapping. Finally the textured bladder model can be freely moved in a virtual environment for inspection. Using a two-hemisphere bladder representation, references between panoramic image regions and their corresponding space coordinates within the bladder model are reconstructed. This additional spatial 3-D information thus assists the surgeon in navigation, documentation, as well as surgical planning.

Characterizing exo-ring systems around fast-rotating stars using the Rossiter-McLaughlin effect

NASA Astrophysics Data System (ADS)

de Mooij, Ernst J. W.; Watson, Christopher A.; Kenworthy, Matthew A.

2017-12-01

Planetary rings produce a distinct shape distortion in transit light curves. However, to accurately model such light curves the observations need to cover the entire transit, especially ingress and egress, as well as an out-of-transit baseline. Such observations can be challenging for long period planets, where the transits may last for over a day. Planetary rings will also impact the shape of absorption lines in the stellar spectrum, as the planet and rings cover different parts of the rotating star (the Rossiter-McLaughlin effect). These line-profile distortions depend on the size, structure, opacity, obliquity and sky-projected angle of the ring system. For slow-rotating stars, this mainly impacts the amplitude of the induced velocity shift; however, for fast-rotating stars the large velocity gradient across the star allows the line distortion to be resolved, enabling direct determination of the ring parameters. We demonstrate that by modelling these distortions we can recover ring system parameters (sky-projected angle, obliquity and size) using only a small part of the transit. Substructure in the rings, e.g. gaps, can be recovered if the width of the features (δW) relative to the size of the star is similar to the intrinsic velocity resolution (set by the width of the local stellar profile, γ) relative to the stellar rotation velocity (v sini, i.e. δW/R* ≳ vsini/γ). This opens up a new way to study the ring systems around planets with long orbital periods, where observations of the full transit, covering the ingress and egress, are not always feasible.

Frequency shifts in distortion-product otoacoustic emissions evoked by swept tones

PubMed Central

Shera, Christopher A.; Abdala, Carolina

2016-01-01

When distortion-product otoacoustic emissions (DPOAEs) are evoked using stimuli whose instantaneous frequencies change rapidly and continuously with time (swept tones), the oscillatory interference pattern known as distortion-product fine structure shifts slightly along the frequency axis in the same direction as the sweep. By analogy with the temporal mechanisms thought to underlie the differing efficacies of up- and down-swept stimuli as perceptual maskers (e.g., Schroeder-phase complexes), fine-structure shifts have been ascribed to the phase distortion associated with dispersive wave propagation in the cochlea. This paper tests an alternative hypothesis and finds that the observed shifts arise predominantly as a methodological side effect of the analysis procedures commonly used to extract delayed emissions from the measured time waveform. Approximate expressions for the frequency shifts of DPOAE distortion and reflection components are derived, validated with computer simulations, and applied to account for DPOAE fine-structure shifts measured in human subjects. Component magnitudes are shown to shift twice as much as component phases. Procedures for compensating swept-tone measurements to obtain estimates of the total DPOAE and its components measured at other sweep rates or in the sinusoidal steady state are presented. PMID:27586726

Contour sensitive saliency and depth application in image retargeting

NASA Astrophysics Data System (ADS)

Lu, Hongju; Yue, Pengfei; Zhao, Yanhui; Liu, Rui; Fu, Yuanbin; Zheng, Yuanjie; Cui, Jia

2018-04-01

Image retargeting technique requires important information preservation and less edge distortion during increasing/decreasing image size. The major existed content-aware methods perform well. However, there are two problems should be improved: the slight distortion appeared at the object edges and the structure distortion in the nonsalient area. According to psychological theories, people evaluate image quality based on multi-level judgments and comparison between different areas, both image content and image structure. The paper proposes a new standard: the structure preserving in non-salient area. After observation and image analysis, blur (slight blur) is generally existed at the edge of objects. The blur feature is used to estimate the depth cue, named blur depth descriptor. It can be used in the process of saliency computation for balanced image retargeting result. In order to keep the structure information in nonsalient area, the salient edge map is presented in Seam Carving process, instead of field-based saliency computation. The derivative saliency from x- and y-direction can avoid the redundant energy seam around salient objects causing structure distortion. After the comparison experiments between classical approaches and ours, the feasibility of our algorithm is proved.

Spectral structure and linear mechanisms in a 'rapidly' distorted boundary layer

NASA Astrophysics Data System (ADS)

Diwan, Sourabh; Morrison, Jonathan

2016-11-01

A characteristic feature of a turbulent boundary layer (TBL) at high Reynolds numbers is the presence of coherent motions such as the 'large scale motions' and 'superstructures'. In this work we attempt to mimic such coherent motions and their spectral structure using a simplified experimental arrangement of a boundary layer flow over a flat plate subjected to grid-generated turbulence and/or localized patch of surface roughness. The velocity measurements done downstream of a grit roughness patch (in absence of grid turbulence) show that over a certain distance the energy spectrum of streamwise velocity fluctuations shows a bi-modal shape which resembles that found in a high-Re TBL. We also carry out experiments with both grid turbulence and grit roughness present and show that it is possible to 'synthesize' the structure of a TBL in the wall-normal direction, in the limited context of streamwise coherent motions, using the present experimental design. These results indicate that the predictions of the Rapid Distortion Theory (RDT) can be applied to the present case in a region close to the plate leading edge, and we examine the linearized effects of 'blocking' and 'shear' on turbulent fluctuations near the edge of the boundary layer and close to the wall in the framework of the RDT. We acknowledge financial support from EPSRC (Grant No. EP/1037938).

Bonding and Mobility of Alkali Metals in Helicenes.

PubMed

Barroso, Jorge; Murillo, Fernando; Martínez-Guajardo, Gerardo; Ortíz-Chi, Filiberto; Pan, Sudip; Fernández-Herrera, María A; Merino, Gabriel

2018-06-04

In this work, we analyze the interaction of alkali metal cations with [6]- and [14]helicene and the cation mobility of therein. We found that the distortion of the carbon skeleton is the cause that some of the structures that are local minima for the smallest cations are not energetically stable for K+, Rb+, and Cs+. Also, the most favorable complexes are those where the cation is interacting with two rings forming a metallocene-like structure, except for the largest cation Cs+, where the distortion provoked by the size of the cation desestabilizes the complex. As far as mobility is concerned, the smallest cations, particularly Na+, are the ones that can move most efficiently. In [6]helicene, the mobility is limited by the capture of the cation forming the metallocene-like structure. In larger helicenes, the energy barriers for the cation to move are similar both inside and outside the helix. However, complexes with the cation between two layers are more energetically favored so that the movement will be preferred in that region. The bonding analysis reveals that interactions with no less than 50% of orbitalic contribution are taking place for the series of E+-[6]helicene. Particularly, the complexes of Li+ stand out showing a remarkably orbitalic character bonding (72.5 - 81.6%). © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Novel quantitative assessment of metamorphopsia in maculopathy.

PubMed

Wiecek, Emily; Lashkari, Kameran; Dakin, Steven C; Bex, Peter

2014-11-18

Patients with macular disease often report experiencing metamorphopsia (visual distortion). Although typically measured with Amsler charts, more quantitative assessments of perceived distortion are desirable to effectively monitor the presence, progression, and remediation of visual impairment. Participants with binocular (n = 33) and monocular (n = 50) maculopathy across seven disease groups, and control participants (n = 10) with no identifiable retinal disease completed a modified Amsler grid assessment (presented on a computer screen with eye tracking to ensure fixation compliance) and two novel assessments to measure metamorphopsia in the central 5° of visual field. A total of 81% (67/83) of participants completed a hyperacuity task where they aligned eight dots in the shape of a square, and 64% (32/50) of participants with monocular distortion completed a spatial alignment task using dichoptic stimuli. Ten controls completed all tasks. Horizontal and vertical distortion magnitudes were calculated for each of the three assessments. Distortion magnitudes were significantly higher in patients than controls in all assessments. There was no significant difference in magnitude of distortion across different macular diseases. There were no significant correlations between overall magnitude of distortion among any of the three measures and no significant correlations in localized measures of distortion. Three alternative quantifications of monocular spatial distortion in the central visual field generated uncorrelated estimates of visual distortion. It is therefore unlikely that metamorphopsia is caused solely by retinal displacement, but instead involves additional top-down information, knowledge about the scene, and perhaps, cortical reorganization. Copyright 2015 The Association for Research in Vision and Ophthalmology, Inc.

Improved volumetric measurement of brain structure with a distortion correction procedure using an ADNI phantom.

PubMed

Maikusa, Norihide; Yamashita, Fumio; Tanaka, Kenichiro; Abe, Osamu; Kawaguchi, Atsushi; Kabasawa, Hiroyuki; Chiba, Shoma; Kasahara, Akihiro; Kobayashi, Nobuhisa; Yuasa, Tetsuya; Sato, Noriko; Matsuda, Hiroshi; Iwatsubo, Takeshi

2013-06-01

Serial magnetic resonance imaging (MRI) images acquired from multisite and multivendor MRI scanners are widely used in measuring longitudinal structural changes in the brain. Precise and accurate measurements are important in understanding the natural progression of neurodegenerative disorders such as Alzheimer's disease. However, geometric distortions in MRI images decrease the accuracy and precision of volumetric or morphometric measurements. To solve this problem, the authors suggest a commercially available phantom-based distortion correction method that accommodates the variation in geometric distortion within MRI images obtained with multivendor MRI scanners. The authors' method is based on image warping using a polynomial function. The method detects fiducial points within a phantom image using phantom analysis software developed by the Mayo Clinic and calculates warping functions for distortion correction. To quantify the effectiveness of the authors' method, the authors corrected phantom images obtained from multivendor MRI scanners and calculated the root-mean-square (RMS) of fiducial errors and the circularity ratio as evaluation values. The authors also compared the performance of the authors' method with that of a distortion correction method based on a spherical harmonics description of the generic gradient design parameters. Moreover, the authors evaluated whether this correction improves the test-retest reproducibility of voxel-based morphometry in human studies. A Wilcoxon signed-rank test with uncorrected and corrected images was performed. The root-mean-square errors and circularity ratios for all slices significantly improved (p < 0.0001) after the authors' distortion correction. Additionally, the authors' method was significantly better than a distortion correction method based on a description of spherical harmonics in improving the distortion of root-mean-square errors (p < 0.001 and 0.0337, respectively). Moreover, the authors' method reduced the RMS error arising from gradient nonlinearity more than gradwarp methods. In human studies, the coefficient of variation of voxel-based morphometry analysis of the whole brain improved significantly from 3.46% to 2.70% after distortion correction of the whole gray matter using the authors' method (Wilcoxon signed-rank test, p < 0.05). The authors proposed a phantom-based distortion correction method to improve reproducibility in longitudinal structural brain analysis using multivendor MRI. The authors evaluated the authors' method for phantom images in terms of two geometrical values and for human images in terms of test-retest reproducibility. The results showed that distortion was corrected significantly using the authors' method. In human studies, the reproducibility of voxel-based morphometry analysis for the whole gray matter significantly improved after distortion correction using the authors' method.

Effect of temperature and radiation damage on the local atomic structure of elemental plutonium and related compounds

DOE PAGES

Booth, Corwin H.; Olive, Daniel Thomas

2016-10-26

This focused review provides an overview and a framework for understanding local structure in metallic plutonium (especially the metastable fcc δ-phase alloyed with Ga) as it relates to self-irradiation damage. Of particular concern is the challenge of understanding self-irradiation damage in plutonium-bearing materials where theoretical challenges of the unique involvement of the 5f electrons in bonding limit the efficacy of molecular dynamics simulations and experimental challenges of working with radioactive material have limited the ability to confirm the results of such simulations and to further push the field forward. The main concentration is on extended X-ray absorption fine-structure measurements ofmore » -phase Pu, but the scope is broadened to include certain studies on plutonium intermetallics and oxides insofar as they inform the physics of damage and healing processes in elemental Pu. Here, the studies reviewed here provide insight into lattice distortions and their production, damage annealing and defect migration, and the importance of understanding and controlling sample morphology when interpreting such experiments.« less

Anisotropy induced Kondo splitting in a mechanically stretched molecular junction: A first-principles based study

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

Wang, Xiaoli; Hou, Dong, E-mail: houdong@ustc.edu.cn; Zheng, Xiao, E-mail: xz58@ustc.edu.cn

2016-01-21

The magnetic anisotropy and Kondo phenomena in a mechanically stretched magnetic molecular junction are investigated by combining the density functional theory (DFT) and hierarchical equations of motion (HEOM) approach. The system is comprised of a magnetic complex Co(tpy–SH){sub 2} sandwiched between adjacent gold electrodes, which is mechanically stretched in experiments done by Parks et al. [Science 328, 1370 (2010)]. The electronic structure and mechanical property of the stretched system are investigated via the DFT calculations. The HEOM approach is then employed to characterize the Kondo resonance features, based on the Anderson impurity model parameterized from the DFT results. It ismore » confirmed that the ground state prefers the S = 1 local spin state. The structural properties, the magnetic anisotropy, and corresponding Kondo peak splitting in the axial stretching process are systematically evaluated. The results reveal that the strong electron correlations and the local magnetic properties of the molecule magnet are very sensitive to structural distortion. This work demonstrates that the combined DFT+HEOM approach could be useful in understanding and designing mechanically controlled molecular junctions.« less

Expertise and processing distorted structure in chess.

PubMed

Bartlett, James C; Boggan, Amy L; Krawczyk, Daniel C

2013-01-01

A classic finding in research on human expertise and knowledge is that of enhanced memory for stimuli in a domain of expertise as compared to either stimuli outside that domain, or within-domain stimuli that have been degraded or distorted in some way. However, we do not understand how experts process degradation or distortion of stimuli within the expert domain (e.g., a face with the eyes, nose, and mouth in the wrong positions, or a chessboard with pieces placed randomly). Focusing on the domain of chess, we present new fMRI evidence that when experts view such distorted/within-domain stimuli, they engage an active search for structure-a kind of exploratory chunking-that involves a component of a prefrontal-parietal network linked to consciousness, attention and working memory.

Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER

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

Smart, Oliver S., E-mail: osmart@globalphasing.com; Womack, Thomas O.; Flensburg, Claus

2012-04-01

Local structural similarity restraints (LSSR) provide a novel method for exploiting NCS or structural similarity to an external target structure. Two examples are given where BUSTER re-refinement of PDB entries with LSSR produces marked improvements, enabling further structural features to be modelled. Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct ‘target’ structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less thanmore » 5.5 Å between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not similar. Because LSSR are local, there is no need to separate out domains. Some restraint pruning is still necessary, but this has been automated. LSSR have been available to academic users of BUSTER since 2009 with the easy-to-use -autoncs and @@target target.pdb options. The use of LSSR is illustrated in the re-refinement of PDB entries http://scripts.iucr.org/cgi-bin/cr.cgi?rm, where -target enables the correct ligand-binding structure to be found, and http://scripts.iucr.org/cgi-bin/cr.cgi?rm, where -autoncs contributes to the location of an additional copy of the cyclic peptide ligand.« less

Stripe distribution on graphene-coated Cu surface and its effect on oxidation and corrosion resistance of graphene

NASA Astrophysics Data System (ADS)

Zhang, Yanhui; Zhang, Haoran; Chen, Zhiying; Ge, Xiaoming; Liang, Yijian; Hu, Shike; Deng, Rongxuan; Sui, Yan-ping; Yu, Guang-hui

2017-06-01

The morphology and distribution of the stripes caused by Cu surface reconstruction were measured, and the effects of stripes on graphene stability were studied by oxidation and corrosion. The results reveal that the stripes are determined by the crystal orientation of both the Cu surface and graphene, which can both change the stripe distribution, and the stripes can also be influenced by the graphene thickness. The stripes would not induce cracks or destruction to the graphene. The oxidation resistance of graphene can be improved by Cu surface reconstruction. The local nonuniform distortion of the stripe area may induce a bigger strain in the graphene which, in turn, may induce structure instability and result in local stability degeneration in the stripe area.

Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass

DOE PAGES

Wen, Tongqi; Sun, Yang; Ye, Beilin; ...

2018-01-31

In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni 62Nb 38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni 62Nb 38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfectmore » icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.« less

Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass

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

Wen, Tongqi; Sun, Yang; Ye, Beilin

In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni 62Nb 38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni 62Nb 38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfectmore » icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.« less

Cooling rate dependence of structural order in Ni62Nb38 metallic glass

NASA Astrophysics Data System (ADS)

Wen, Tongqi; Sun, Yang; Ye, Beilin; Tang, Ling; Yang, Zejin; Ho, Kai-Ming; Wang, Cai-Zhuang; Wang, Nan

2018-01-01

Molecular dynamics (MD) simulations are performed to study the structure of Ni62Nb38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni62Nb38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfect icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.

Atomistic structures of nano-engineered SiC and radiation-induced amorphization resistance

NASA Astrophysics Data System (ADS)

Imada, Kenta; Ishimaru, Manabu; Sato, Kazuhisa; Xue, Haizhou; Zhang, Yanwen; Shannon, Steven; Weber, William J.

2015-10-01

Nano-engineered 3C-SiC thin films, which possess columnar structures with high-density stacking faults and twins, were irradiated with 2 MeV Si ions at cryogenic and room temperatures. From cross-sectional transmission electron microscopy observations in combination with Monte Carlo simulations based on the Stopping and Range of Ions in Matter code, it was found that their amorphization resistance is six times greater than bulk crystalline SiC at room temperature. High-angle bright-field images taken by spherical aberration corrected scanning transmission electron microscopy revealed that the distortion of atomic configurations is localized near the stacking faults. The resultant strain field probably contributes to the enhancement of radiation tolerance of this material.

Nonlinear vibrational excitations in molecular crystals molecular mechanics calculations

NASA Astrophysics Data System (ADS)

Pumilia, P.; Abbate, S.; Baldini, G.; Ferro, D. R.; Tubino, R.

1992-03-01

The coupling constant for vibrational solitons χ has been examined in a molecular mechanics model for acetanilide (ACN) molecular crystal. According to A.C. Scott, solitons can form and propagate in solid acetanilide over a threshold energy value. This can be regarded as a structural model for the spines of hydrogen bond chains stabilizing the α helical structure of proteins. A one dimensional hydrogen bond chain of ACN has been built, for which we have found that, even though experimental parameters are correctly predicted, the excessive rigidity of the isolated chain prevents the formation of a localized distortion around the excitation. Yet, C=O coupling value with softer lattice modes could be rather high, allowing self-trapping to take place.

High pressure synthesis, crystal growth and magnetic properties of TiOF

NASA Astrophysics Data System (ADS)

Cumby, J.; Burchell, M. B.; Attfield, J. P.

2018-06-01

Polycrystalline samples of TiOF have been prepared at 1300 °C and 8 GPa, with small single crystals grown at the same conditions. The crystal structure remains tetragonal rutile-type down to at least 90 K (space group P42/mnm, a = 4.6533 (2) Å and c = 3.0143 (2) Å at 90 K) and the Ti(O,F)6 octahedra are slightly compressed, consistent with Jahn-Teller distortion of 3d1 Ti3+. Diffuse scattering reveals disordered structural correlations that may arise from local cis-order of oxide anions driven by covalency. TiOF is paramagnetic down to 5 K and observation of a small paramagnetic moment and a substantial Pauli term indicates that the d-electrons are partially delocalised.

Real-time lens distortion correction: speed, accuracy and efficiency

NASA Astrophysics Data System (ADS)

Bax, Michael R.; Shahidi, Ramin

2014-11-01

Optical lens systems suffer from nonlinear geometrical distortion. Optical imaging applications such as image-enhanced endoscopy and image-based bronchoscope tracking require correction of this distortion for accurate localization, tracking, registration, and measurement of image features. Real-time capability is desirable for interactive systems and live video. The use of a texture-mapping graphics accelerator, which is standard hardware on current motherboard chipsets and add-in video graphics cards, to perform distortion correction is proposed. Mesh generation for image tessellation, an error analysis, and performance results are presented. It is shown that distortion correction using commodity graphics hardware is substantially faster than using the main processor and can be performed at video frame rates (faster than 30 frames per second), and that the polar-based method of mesh generation proposed here is more accurate than a conventional grid-based approach. Using graphics hardware to perform distortion correction is not only fast and accurate but also efficient as it frees the main processor for other tasks, which is an important issue in some real-time applications.

Effect of epitaxial strain on ferroelectric polarization in multiferroic BiFeO3 films

NASA Astrophysics Data System (ADS)

Kim, Dae Ho; Lee, Ho Nyung; Biegalski, Michael D.; Christen, Hans M.

2008-01-01

Multiferroic BiFeO3 epitaxial films with thicknesses ranging from 40to960nm were grown by pulsed laser deposition on SrTiO3 (001) substrates with SrRuO3 bottom electrodes. X-ray characterization shows that the structure evolves from angularly distorted tetragonal with c /a≈1.04 to more bulklike distorted rhombohedral (c/a≈1.01) as the strain relaxes with increasing thickness. Despite this significant structural evolution, the ferroelectric polarization along the body diagonal of the distorted pseudocubic unit cells, as calculated from measurements along the normal direction, barely changes.

Mobile indoor localization using Kalman filter and trilateration technique

NASA Astrophysics Data System (ADS)

Wahid, Abdul; Kim, Su Mi; Choi, Jaeho

2015-12-01

In this paper, an indoor localization method based on Kalman filtered RSSI is presented. The indoor communications environment however is rather harsh to the mobiles since there is a substantial number of objects distorting the RSSI signals; fading and interference are main sources of the distortion. In this paper, a Kalman filter is adopted to filter the RSSI signals and the trilateration method is applied to obtain the robust and accurate coordinates of the mobile station. From the indoor experiments using the WiFi stations, we have found that the proposed algorithm can provide a higher accuracy with relatively lower power consumption in comparison to a conventional method.

Shock front distortion and Richtmyer-Meshkov-type growth caused by a small preshock nonuniformity

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

Velikovich, A. L.; Wouchuk, J. G.; Huete Ruiz de Lira, C.

The response of a shock front to small preshock nonuniformities of density, pressure, and velocity is studied theoretically and numerically. These preshock nonuniformities emulate imperfections of a laser target, due either to its manufacturing, like joints or feeding tubes, or to preshock perturbation seeding/growth, as well as density fluctuations in foam targets, ''thermal layers'' near heated surfaces, etc. Similarly to the shock-wave interaction with a small nonuniformity localized at a material interface, which triggers a classical Richtmyer-Meshkov (RM) instability, interaction of a shock wave with periodic or localized preshock perturbations distributed in the volume distorts the shape of the shockmore » front and can cause a RM-type instability growth. Explicit asymptotic formulas describing distortion of the shock front and the rate of RM-type growth are presented. These formulas are favorably compared both to the exact solutions of the corresponding initial-boundary-value problem and to numerical simulations. It is demonstrated that a small density modulation localized sufficiently close to a flat target surface produces the same perturbation growth as an 'equivalent' ripple on the surface of a uniform target, characterized by the same initial areal mass modulation amplitude.« less

Solution structure of a DNA duplex containing a cis-diammineplatinum(II) 1,3-d(GTG) intrastrand cross-link, a major adduct in cells treated with the anticancer drug carboplatin.

PubMed

Teuben, J M; Bauer, C; Wang, A H; Reedijk, J

1999-09-21

The platinum 1,3-d(GXG) intrastrand cross-link is one of the adducts formed in the reaction of the antitumor drug cisplatin with DNA, and in fact the major adduct found in cells treated with the cisplatin analogue carboplatin. To determine the 3D structure of this adduct, the duplex d(CTCTGTGTCTC).d(GAGACACAGAG)], where GTG denotes a platinum 1,3-intrastrand cross-link, was prepared and studied with high-resolution (1)H NMR. The solution structure was determined using the SPEDREF protocol, which includes an iterative NOE-restrained refinement procedure. Calculated and recorded NOE spectra were found to be in good agreement (NMR R factor 22%). The studied duplex is more distorted from B-DNA than previously determined structures of the 1,2-d(GG) intrastrand adducts. The base pairing is lost for the 5'G-C and the central T-A base pair in the GTG lesion, and the central thymine is extruded from the minor groove. To accommodate this lesion, the minor groove is widened, and the 5'-guanine ribose adopts an N-type conformation. The helix is unwound locally and is significantly bent toward the major groove. Significant difference between the structural distortion of the 1, 3-d(GTG) cross-link and other Pt-DNA cross-links sheds new light on the observed differences in protein recognition of these lesions, and thus on the possible differences in mechanisms of action of the various Pt-DNA adducts formed in treatment with platinum anticancer complexes.

Combined single crystal polarized XAFS and XRD at high pressure: probing the interplay between lattice distortions and electronic order at multiple length scales in high T c cuprates

DOE PAGES

Fabbris, G.; Hücker, M.; Gu, G. D.; ...

2016-07-14

Some of the most exotic material properties derive from electronic states with short correlation length (~10-500 Å), suggesting that the local structural symmetry may play a relevant role in their behavior. In this study, we discuss the combined use of polarized x-ray absorption fine structure and x-ray diffraction at high pressure as a powerful method to tune and probe structural and electronic orders at multiple length scales. Besides addressing some of the technical challenges associated with such experiments, we illustrate this approach with results obtained in the cuprate La 1.875Ba 0.125CuO 4, in which the response of electronic order tomore » pressure can only be understood by probing the structure at the relevant length scales.« less

Development of a composite geodetic structure for space construction, phase 1A

NASA Technical Reports Server (NTRS)

1980-01-01

The development of a geodetic beam and beam builder for on orbit construction of large truss type space structures is discussed. The geodetic beam is a lightweight, open lattice structure composed of an equilateral gridwork of crisscrossing rods. The beam provides a high degree of stiffness and minimizes structural distortion, due to temperature gradients, through the incorporation of a new graphite and glass reinforced thermoplastic composite material with a low coefficient of thermal expansion. A low power consuming, high production rate, beam builder automatically fabricates the geodetic beams in space using rods preprocessed on Earth. Three areas of the development are focused upon; (1) geodetic beam designs for local attachment of equipment or beam to beam joining in a parallel or crossing configurations, (2) evaluation of long life pultruded rods capable of service temperatures higher than possible with the HMS/P1700 rod material, and (3) evalaution of high temperature joint encapsulant materials.

Implementation of dispersion-free slow acoustic wave propagation and phase engineering with helical-structured metamaterials

PubMed Central

Zhu, Xuefeng; Li, Kun; Zhang, Peng; Zhu, Jie; Zhang, Jintao; Tian, Chao; Liu, Shengchun

2016-01-01

The ability to slow down wave propagation in materials has attracted significant research interest. A successful solution will give rise to manageable enhanced wave–matter interaction, freewheeling phase engineering and spatial compression of wave signals. The existing methods are typically associated with constructing dispersive materials or structures with local resonators, thus resulting in unavoidable distortion of waveforms. Here we show that, with helical-structured acoustic metamaterials, it is now possible to implement dispersion-free sound deceleration. The helical-structured metamaterials present a non-dispersive high effective refractive index that is tunable through adjusting the helicity of structures, while the wavefront revolution plays a dominant role in reducing the group velocity. Finally, we numerically and experimentally demonstrate that the helical-structured metamaterials with designed inhomogeneous unit cells can turn a normally incident plane wave into a self-accelerating beam on the prescribed parabolic trajectory. The helical-structured metamaterials will have profound impact to applications in explorations of slow wave physics. PMID:27198887

Structural transition and amorphization in compressed α - Sb 2 O 3

DOE PAGES

Zhao, Zhao; Zeng, Qiaoshi; Zhang, Haijun; ...

2015-05-27

Sb₂O₃-based materials are of broad interest in materials science and industry. High-pressure study using diamond anvil cells shows promise in obtaining new crystal and electronic structures different from their pristine states. Here, we conducted in situ angle dispersive synchrotron x-ray-diffraction and Raman spectroscopy experiments on α-Sb₂O₃ up to 50 GPa with neon as the pressure transmitting medium. A first-order structural transition was observed in between 15 and 20 GPa, where the cubic phase I gradually transformed into a layered tetragonal phase II through structural distortion and symmetry breaking. To explain the dramatic changes in sample color and transparency, we performedmore » first-principles calculations to track the evolution of its density of states and electronic structure under pressure. At higher pressure, a sluggish amorphization was observed. Our results highlight the structural connections among the sesquioxides, where the lone electron pair plays an important role in determining the local structures.« less

Solution NMR structure of a designed metalloprotein and complementary molecular dynamics refinement.

PubMed

Calhoun, Jennifer R; Liu, Weixia; Spiegel, Katrin; Dal Peraro, Matteo; Klein, Michael L; Valentine, Kathleen G; Wand, A Joshua; DeGrado, William F

2008-02-01

We report the solution NMR structure of a designed dimetal-binding protein, di-Zn(II) DFsc, along with a secondary refinement step employing molecular dynamics techniques. Calculation of the initial NMR structural ensemble by standard methods led to distortions in the metal-ligand geometries at the active site. Unrestrained molecular dynamics using a nonbonded force field for the metal shell, followed by quantum mechanical/molecular mechanical dynamics of DFsc, were used to relax local frustrations at the dimetal site that were apparent in the initial NMR structure and provide a more realistic description of the structure. The MD model is consistent with NMR restraints, and in good agreement with the structural and functional properties expected for DF proteins. This work demonstrates that NMR structures of metalloproteins can be further refined using classical and first-principles molecular dynamics methods in the presence of explicit solvent to provide otherwise unavailable insight into the geometry of the metal center.

Lattice relaxation in oxide heterostructures: LaTiO3/SrTiO3 superlattices.

PubMed

Okamoto, Satoshi; Millis, Andrew J; Spaldin, Nicola A

2006-08-04

Local density approximation + Hubbard U and many-body effective Hamiltonian calculations are used to determine the effects of lattice relaxation in LaTiO3/SrTiO3 superlattices. Large ferroelectric-like distortions of the TiO6 octahedra are found, which substantially affect the Ti d-electron density, bringing the calculated results into good agreement with experimental data. The relaxations also change the many-body physics, leading to a novel symmetry-breaking-induced ordering of the xy orbitals, which does not occur in bulk LaTiO3, or in the hypothetical unrelaxed structure.

Decision making in quasi-markets: a pedagogic analysis.

PubMed

Jones, P R; Cullis, J G

1996-04-01

The objective of the 1991 NHS reforms was to reduce "excessive" vertical integration by constructing a quasi-market in which incentive structures and increased availability of information would enable decision makers make better use of resources. There is, however, no overall framework in which to consider the welfare gains which result from the introduction of a quasi-market or the welfare losses which arise from distortions in a quasi-market. This paper offers an analysis which can be applied to illustrate the difficulty of estimating the welfare loss from cream skimming and also to consider the impact of local monopoly.

Exploiting structure similarity in refinement: automated NCS and target-structure restraints in BUSTER

PubMed Central

Smart, Oliver S.; Womack, Thomas O.; Flensburg, Claus; Keller, Peter; Paciorek, Włodek; Sharff, Andrew; Vonrhein, Clemens; Bricogne, Gérard

2012-01-01

Maximum-likelihood X-ray macromolecular structure refinement in BUSTER has been extended with restraints facilitating the exploitation of structural similarity. The similarity can be between two or more chains within the structure being refined, thus favouring NCS, or to a distinct ‘target’ structure that remains fixed during refinement. The local structural similarity restraints (LSSR) approach considers all distances less than 5.5 Å between pairs of atoms in the chain to be restrained. For each, the difference from the distance between the corresponding atoms in the related chain is found. LSSR applies a restraint penalty on each difference. A functional form that reaches a plateau for large differences is used to avoid the restraints distorting parts of the structure that are not similar. Because LSSR are local, there is no need to separate out domains. Some restraint pruning is still necessary, but this has been automated. LSSR have been available to academic users of BUSTER since 2009 with the easy-to-use -autoncs and -­target target.pdb options. The use of LSSR is illustrated in the re-refinement of PDB entries 5rnt, where -target enables the correct ligand-binding structure to be found, and 1osg, where -autoncs contributes to the location of an additional copy of the cyclic peptide ligand. PMID:22505257

Dosimetric and workflow evaluation of first commercial synthetic CT software for clinical use in pelvis

NASA Astrophysics Data System (ADS)

Tyagi, Neelam; Fontenla, Sandra; Zhang, Jing; Cloutier, Michelle; Kadbi, Mo; Mechalakos, Jim; Zelefsky, Michael; Deasy, Joe; Hunt, Margie

2017-04-01

To evaluate a commercial synthetic CT (syn-CT) software for use in prostate radiotherapy. Twenty-five prostate patients underwent CT and MR simulation scans in treatment position on a 3T MR scanner. A commercially available MR protocol was used that included a T2w turbo spin-echo sequence for soft-tissue contrast and a dual echo 3D mDIXON fast field echo (FFE) sequence for generating syn-CT. A dual-echo 3D FFE B 0 map was used for patient-induced susceptibility distortion analysis and a new 3D balanced-FFE sequence was evaluated for identification of implanted gold fiducial markers and subsequent image-guidance during radiotherapy delivery. Tissues were classified as air, adipose, water, trabecular/spongy bone and compact/cortical bone and assigned bulk HU values. The accuracy of syn-CT for treatment planning was analyzed by transferring the structures and plan from planning CT to syn-CT and recalculating the dose. Accuracy of localization at the treatment machine was evaluated by comparing registration of kV radiographs to either digitally reconstructed radiographs (DRRs) generated from syn-CT or traditional DRRs generated from the planning CT. Similarly, accuracy of setup using CBCT and syn-CT was compared to that using the planning CT. Finally, a MR-only simulation workflow was established and end-to-end testing was completed on five patients undergoing MR-only simulation. Dosimetric comparison between the original CT and syn-CT plans was within 0.5% on average for all structures. The de-novo optimized plans on the syn-CT met institutional clinical objectives for target and normal structures. Patient-induced susceptibility distortion based on B 0 maps was within 1 mm and 0.5 mm in the body and prostate respectively. DRR and CBCT localization based on MR-localized fiducials showed a standard deviation of  <1 mm. End-to-end testing and MR simulation workflow was successfully validated. MRI derived synthetic CT can be successfully used for a MR-only planning and treatment for prostate radiotherapy.

Simultaneous measurement of aero-optical distortion and turbulent structure in a heated boundary layer

NASA Astrophysics Data System (ADS)

Saxton-Fox, Theresa; McKeon, Beverley; Smith, Adam; Gordeyev, Stanislav

2014-11-01

This study examines the relationship between turbulent structures and the aero-optical distortion of a laser beam passing through a turbulent boundary layer. Previous studies by Smith et al. (AIAA, 2014--2491) have found a bulk convection velocity of 0 . 8U∞ for aero-optical distortion in turbulent boundary layers, motivating a comparison of the distortion with the outer boundary layer. In this study, a turbulent boundary layer is developed over a flat plate with a moderately-heated section of length 25 δ . Density variation in the thermal boundary layer leads to aero-optical distortion, which is measured with a Malley probe (Smith et al., AIAA, 2013--3133). Simultaneously, 2D PIV measurements are recorded in a wall-normal, streamwise plane centered on the Malley probe location. Experiments are run at Reθ = 2100 and at a Mach number of 0.03, with the heated wall 10 to 20°C above the free stream temperature. Correlations and conditional averages are carried out between Malley probe distortion angles and flow features in the PIV vector fields. Aero-optical distortion in this study will be compared to distortion in higher Mach number flows studied by Gordeyev et al. (J. Fluid Mech., 2014), with the aim of extending conclusions into compressible flows. This research is made possible by the Department of Defense through the National Defense & Engineering Graduate Fellowship (NDSEG) Program and by the Air Force Office of Scientific Research Grant # FA9550-12-1-0060.

Limits on the fluctuating part of y-type distortion monopole from Planck and SPT results

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

Khatri, Rishi; Sunyaev, Rashid, E-mail: khatri@mpa-garching.mpg.de, E-mail: sunyaev@mpa-garching.mpg.de

2015-08-01

We use the published Planck and SPT cluster catalogs [1,2] and recently published y-distortion maps [3] to put strong observational limits on the contribution of the fluctuating part of the y-type distortions to the y-distortion monopole. Our bounds are 5.4× 10{sup −8} < ( y) < 2.2× 10{sup −6}. Our upper bound is a factor of 6.8 stronger than the currently best upper 95% confidence limit from COBE-FIRAS of ( y) <15× 10{sup −6}. In the standard cosmology, large scale structure is the only source of such distortions and our limits therefore constrain the baryonic physics involved in the formation of the large scale structure. Our lower limit, from themore » detected clusters in the Planck and SPT catalogs, also implies that a Pixie-like experiment should detect the y-distortion monopole at >27-σ. The biggest sources of uncertainty in our upper limit are the monopole offsets between different HFI channel maps that we estimate to be <10{sup −6}.« less

Seismic imaging in hardrock environments: The role of heterogeneity?

NASA Astrophysics Data System (ADS)

Bongajum, Emmanuel; Milkereit, Bernd; Adam, Erick; Meng, Yijian

2012-10-01

We investigate the effect of petrophysical scale parameters and structural dips on wave propagation and imaging in heterogeneous media. Seismic wave propagation effects within the heterogeneous media are studied for different velocity models with scale lengths determined via stochastic analysis of petrophysical logs from the Matagami mine, Quebec, Canada. The elastic modeling study reveals that provided certain conditions of the velocity fluctuations are met, strong local distortions of amplitude and arrival times of propagating waves are observed as the degree of scale length anisotropy in the P-wave velocity increases. The location of these local amplitude anomalies is related to the dips characterizing the fabric of the host rocks. This result is different from the elliptical shape of direct waves often defined by effective anisotropic parameters used for layered media. Although estimates of anisotropic parameters suggest weak anisotropy in the investigated models, these effective anisotropic parameters often used in VTI/TTI do not sufficiently describe the effects of scale length anisotropy in heterogeneous media that show such local amplitude, travel time, and phase distortions in the wavefields. Numerical investigations on the implications for reverse time migration (RTM) routines corroborate that mean P-wave velocity of the host rocks produces reliable imaging results. Based on the RTM results, we postulate the following: weak anisotropy in hardrock environments is a sufficient assumption for processing seismic data; and seismic scattering effects due to velocity heterogeneity with a dip component is not sufficient to cause mislocation errors of target structures as observed in the discrepancy between the location of the strong seismic reflections associated to the Matagami sulfide orebody and its true location. Future work will investigate other factors that may provide plausible explanations for these mislocation problems, with the objective of providing a mitigation strategy for incorporation into the seismic data processing sequence when imaging in hardrock settings.

Ti-doped ZnO Thin Films Prepared at Different Ambient Conditions: Electronic Structures and Magnetic Properties

PubMed Central

Yong, Zhihua; Liu, Tao; Uruga, Tomoya; Tanida, Hajime; Qi, Dongchen; Rusydi, Andrivo; Wee, Andrew T. S.

2010-01-01

We present a comprehensive study on Ti-doped ZnO thin films using X-ray Absorption Fine Structure (XAFS) spectroscopy. Ti K edge XAFS spectra were measured to study the electronic and chemical properties of Ti ions in the thin films grown under different ambient atmospheres. A strong dependence of Ti speciation, composition, and local structures upon the ambient conditions was observed. The XAFS results suggest a major tetrahedral coordination and a 4+ valence state. The sample grown in a mixture of 80% Ar and 20% O2 shows a portion of precipitates with higher coordination. A large distortion was observed by the Ti substitution in the ZnO lattice. Interestingly, the film prepared in 80% Ar, 20% O2 shows the largest saturation magnetic moment of 0.827 ± 0.013 µB/Ti.

Conditional sampling technique to test the applicability of the Taylor hypothesis for the large-scale coherent structures

NASA Technical Reports Server (NTRS)

Hussain, A. K. M. F.

1980-01-01

Comparisons of the distributions of large scale structures in turbulent flow with distributions based on time dependent signals from stationary probes and the Taylor hypothesis are presented. The study investigated an area in the near field of a 7.62 cm circular air jet at a Re of 32,000, specifically having coherent structures through small-amplitude controlled excitation and stable vortex pairing in the jet column mode. Hot-wire and X-wire anemometry were employed to establish phase averaged spatial distributions of longitudinal and lateral velocities, coherent Reynolds stress and vorticity, background turbulent intensities, streamlines and pseudo-stream functions. The Taylor hypothesis was used to calculate spatial distributions of the phase-averaged properties, with results indicating that the usage of the local time-average velocity or streamwise velocity produces large distortions.

Blind image quality assessment via probabilistic latent semantic analysis.

PubMed

Yang, Xichen; Sun, Quansen; Wang, Tianshu

2016-01-01

We propose a blind image quality assessment that is highly unsupervised and training free. The new method is based on the hypothesis that the effect caused by distortion can be expressed by certain latent characteristics. Combined with probabilistic latent semantic analysis, the latent characteristics can be discovered by applying a topic model over a visual word dictionary. Four distortion-affected features are extracted to form the visual words in the dictionary: (1) the block-based local histogram; (2) the block-based local mean value; (3) the mean value of contrast within a block; (4) the variance of contrast within a block. Based on the dictionary, the latent topics in the images can be discovered. The discrepancy between the frequency of the topics in an unfamiliar image and a large number of pristine images is applied to measure the image quality. Experimental results for four open databases show that the newly proposed method correlates well with human subjective judgments of diversely distorted images.

Ferroelectric and paraelectric Ba0.5Sr0.5TiO3 film structure distortions at room temperature and their effects on tunable microwave properties

NASA Astrophysics Data System (ADS)

Alldredge, L. M. B.; Chang, Wontae; Qadri, Syed B.; Kirchoefer, Steven W.; Pond, Jeffrey M.

2007-05-01

Sputter-deposited Ba0.5Sr0.5TiO3 films on (001) MgO were characterized for their dielectric properties with different lattice structures. With varying Ar :O2 ratios during deposition, the films showed either in-plane (ca) tetragonal distortions, significantly affecting the dielectric constant and tunability. The dielectric constant exhibited clear hysteresis with dc bias at room temperature, indicating that the films were ferroelectric. The relationship between the dielectric properties and the distortions was the reverse of that observed in films deposited by pulsed laser deposition. The anisotropic in-plane dielectric behavior can be understood by relating polarization to film distortions and to the presence of permanent dipoles.

Automated detection scheme of architectural distortion in mammograms using adaptive Gabor filter

NASA Astrophysics Data System (ADS)

Yoshikawa, Ruriha; Teramoto, Atsushi; Matsubara, Tomoko; Fujita, Hiroshi

2013-03-01

Breast cancer is a serious health concern for all women. Computer-aided detection for mammography has been used for detecting mass and micro-calcification. However, there are challenges regarding the automated detection of the architectural distortion about the sensitivity. In this study, we propose a novel automated method for detecting architectural distortion. Our method consists of the analysis of the mammary gland structure, detection of the distorted region, and reduction of false positive results. We developed the adaptive Gabor filter for analyzing the mammary gland structure that decides filter parameters depending on the thickness of the gland structure. As for post-processing, healthy mammary glands that run from the nipple to the chest wall are eliminated by angle analysis. Moreover, background mammary glands are removed based on the intensity output image obtained from adaptive Gabor filter. The distorted region of the mammary gland is then detected as an initial candidate using a concentration index followed by binarization and labeling. False positives in the initial candidate are eliminated using 23 types of characteristic features and a support vector machine. In the experiments, we compared the automated detection results with interpretations by a radiologist using 50 cases (200 images) from the Digital Database of Screening Mammography (DDSM). As a result, true positive rate was 82.72%, and the number of false positive per image was 1.39. There results indicate that the proposed method may be useful for detecting architectural distortion in mammograms.

Ba3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering.

PubMed

Ferreira, Timothy; Carone, Darren; Huon, Amanda; Herklotz, Andreas; Stoian, Sebastian A; Heald, Steve M; Morrison, Gregory; Smith, Mark D; Loye, Hans-Conrad Zur

2018-05-29

The crystal chemistry and magnetic properties for two triple perovskites, Ba 3 Fe 1.56 Ir 1.44 O 9 and Ba 3 NiIr 2 O 9 , grown as large, highly faceted single crystals from a molten strontium carbonate flux, are reported. Unlike the idealized A 3 MM 2 'O 9 hexagonal symmetry characteristic of most triple perovskites, including Ba 3 NiIr 2 O 9, Ba 3 Fe 1.56 Ir 1.44 O 9 possesses significant site-disorder, resulting in a noncentrosymmetric polar structure with trigonal symmetry. The valence of iron and iridium in the heavily distorted Fe/Ir sites was determined to be Fe(III) and Ir(V) by X-ray absorption near edge spectroscopy (XANES). Density functional theory calculations were conducted to understand the effect of the trigonal distortion on the local Fe(III)O 6 electronic structure, and the spin state of iron was determined to be S = 5/2 by Mössbauer spectroscopy. Conductivity measurements indicate thermally activated semiconducting behavior in the trigonal perovskite. Magnetic properties were measured and near room temperature magnetic ordering (T N = 270 K) was observed for Ba 3 Fe 1.56 Ir 1.44 O 9 .

Microstructure and Properties of KSr2Nb5O15 Ceramics with Excess K+

NASA Astrophysics Data System (ADS)

Wang, Min; Gao, Feng; Xu, Jie; Zhang, Chaochao; Qin, Mengjie; Wang, Li; Guo, Yiting

2017-03-01

KSr2Nb5O15- xK (KSN- xK, x = 0 mol.%, 4 mol.%, 8 mol.%, 12 mol.%, 16 mol.%, and 20 mol.%) lead-free ferroelectric ceramics have been prepared by a buried sintering method using needle-like KSN particles synthesized by molten salt synthesis, and their microstructure, dielectric properties, and infrared transmittance investigated. The results suggest that the KSN- xK ceramics had simplex tungsten bronze structure for x ≤ 12 mol.%, but K2Nb8O21 secondary phase appeared at higher x. Excess K+ compensated the shortage of A-site ions in KSN crystallites, alleviated lattice distortion, and drove the KSN component closer to stoichiometric ratio, all of which increased the Curie temperature. The dielectric relaxor behavior of the ceramics was enhanced as the excess K+ content was increased. The dielectric constant, dielectric tunability, and infrared transmittance initially increased then decreased with increasing x. The specimen with 12 mol.% excess K+ showed optimum electrical properties, including maximum infrared transmittance of ˜60%. This work confirms that A-site vacancies in KSN can be compensated by excess K+, and that this effect can be used to adjust the local composition, alleviate structural distortion of the oxygen octahedron, enhance the Curie temperature, etc.

Structures of the West African Craton Margin across southern Mauritania inferred from a 450-km geoelectrical profile

NASA Astrophysics Data System (ADS)

Ritz, M.; Robineau, B.; Vassal, J.; Bellion, Y.; Dukhan, M.

1989-04-01

Magnetotelluric (MT) measurements were carried out at 20 sites, extending 450 km across southern Mauritania in order to study lithospheric structures related to the West African craton (WAC) margin. The MT profile starts to the west on the Senegal-Mauritania basin (S-M basin), traverses across the Mauritanides orogenic belt, and terminates on the western border of the WAC (Taoudeni basin). Distortion effects due to local shallow inhomogeneities are present in nearly all of the basin data. In such a situation, the preliminary interpretation of the data was done by using 1D inversions based upon rotationally invariant parameters. Such distortion is not apparent for the belt and craton sites, and 1D inversions were followed by 2D modeling. The models produced reveal a clear crustal subdivision into a resistive upper crust underlain by a two-layer lower crust with two conductors, one at mid-crustal depths (supposed fluid-produced) beneath the S-M basin and the second at the base of the crust beneath the WAC. The 14-km-thick conductive material below the Mauritanides belt is interpreted as large imbricated thrusts representing the deep roots of the Mauritanides nappes. The models also show that significant contrasts in resistivity extend deep in the lithosphere between the cratonic area and the Senegal microplate.

Correction of a Depth-Dependent Lateral Distortion in 3D Super-Resolution Imaging

PubMed Central

Manley, Suliana

2015-01-01

Three-dimensional (3D) localization-based super-resolution microscopy (SR) requires correction of aberrations to accurately represent 3D structure. Here we show how a depth-dependent lateral shift in the apparent position of a fluorescent point source, which we term `wobble`, results in warped 3D SR images and provide a software tool to correct this distortion. This system-specific, lateral shift is typically > 80 nm across an axial range of ~ 1 μm. A theoretical analysis based on phase retrieval data from our microscope suggests that the wobble is caused by non-rotationally symmetric phase and amplitude aberrations in the microscope’s pupil function. We then apply our correction to the bacterial cytoskeletal protein FtsZ in live bacteria and demonstrate that the corrected data more accurately represent the true shape of this vertically-oriented ring-like structure. We also include this correction method in a registration procedure for dual-color, 3D SR data and show that it improves target registration error (TRE) at the axial limits over an imaging depth of 1 μm, yielding TRE values of < 20 nm. This work highlights the importance of correcting aberrations in 3D SR to achieve high fidelity between the measurements and the sample. PMID:26600467

Magnetic Resonance Imaging Distortion and Targeting Errors from Strong Rare Earth Metal Magnetic Dental Implant Requiring Revision.

PubMed

Seong-Cheol, Park; Chong Sik, Lee; Seok Min, Kim; Eu Jene, Choi; Do Hee, Lee; Jung Kyo, Lee

2016-12-22

Recently, the use of magnetic dental implants has been re-popularized with the introduction of strong rare earth metal, for example, neodymium, magnets. Unrecognized magnetic dental implants can cause critical magnetic resonance image distortions. We report a case involving surgical failure caused by a magnetic dental implant. A 62-year-old man underwent deep brain stimulation for medically insufficiently controlled Parkinson's disease. Stereotactic magnetic resonance imaging performed for the first deep brain stimulation showed that the overdenture was removed. However, a dental implant remained and contained a neodymium magnet, which was unrecognized at the time of imaging; the magnet caused localized non-linear distortions that were the largest around the dental magnets. In the magnetic field, the subthalamic area was distorted by a 4.6 mm right shift and counter clockwise rotation. However, distortions were visually subtle in the operation field and small for distant stereotactic markers, with approximately 1-2 mm distortions. The surgeon considered the distortion to be normal asymmetry or variation. Stereotactic marker distortion was calculated to be in the acceptable range in the surgical planning software. Targeting errors, approximately 5 mm on the right side and 2 mm on the left side, occurred postoperatively. Both leads were revised after the removal of dental magnets. Dental magnets may cause surgical failures and should be checked and removed before stereotactic surgery. Our findings should be considered when reviewing surgical precautions and making distortion-detection algorithm improvements.

Correcting geometric and photometric distortion of document images on a smartphone

NASA Astrophysics Data System (ADS)

Simon, Christian; Williem; Park, In Kyu

2015-01-01

A set of document image processing algorithms for improving the optical character recognition (OCR) capability of smartphone applications is presented. The scope of the problem covers the geometric and photometric distortion correction of document images. The proposed framework was developed to satisfy industrial requirements. It is implemented on an off-the-shelf smartphone with limited resources in terms of speed and memory. Geometric distortions, i.e., skew and perspective distortion, are corrected by sending horizontal and vertical vanishing points toward infinity in a downsampled image. Photometric distortion includes image degradation from moiré pattern noise and specular highlights. Moiré pattern noise is removed using low-pass filters with different sizes independently applied to the background and text region. The contrast of the text in a specular highlighted area is enhanced by locally enlarging the intensity difference between the background and text while the noise is suppressed. Intensive experiments indicate that the proposed methods show a consistent and robust performance on a smartphone with a runtime of less than 1 s.

Mn 4+ emission in pyrochlore oxides

DOE PAGES

Du, Mao-Hua

2014-08-27

For the existing Mn 4+ activated red phosphors have relatively low emission energies (or long emission wavelengths) and are therefore inefficient for general lighting. Density functional calculations are performed to study Mn 4+ emission in rare-earth hafnate, zirconate, and stannate pyrochlore oxides (RE 2Hf 2O 7, RE 2Zr 2O 7, and RE 2Sn 2O 7). We show how the different sizes of the RE 3+ cation in these pyrochlores affect the local structure of the distorted MnO 6 octahedron, the Mn–O hybridization, and the Mn 4+ emission energy. The Mn 4+ emission energies of many pyrochlores are found to bemore » higher than those currently known for Mn 4+ doped oxides and should be closer to that of Y 2O 3:Eu 3+ (the current commercial red phosphor for fluorescent lighting). The O–Mn–O bond angle distortion in a MnO6 octahedron is shown to play an important role in weakening Mn–O hybridization and consequently increasing the Mn 4+ emission energy. Our result shows that searching for materials that allow significant O–Mn–O bond angle distortion in a MnO 6 octahedron is an effective approach to find new Mn 4+ activated red phosphors with potential to replace the relatively expensive Y 2O 3:Eu 3+ phosphor.« less

Jahn-Teller distortion of Mn3+-occupied octahedra in red beryl from Utah indicated by optical spectroscopy

NASA Astrophysics Data System (ADS)

Fridrichová, Jana; Bačík, Peter; Ertl, Andreas; Wildner, Manfred; Dekan, Július; Miglierini, Marcel

2018-01-01

Red beryl from Utah is chemically homogeneous and contains only Fe < 0.163, Mn < 0.018, and Mg < 0.016 apfu. Channel sites contain only up to Cs 0.011, K 0.009, Rb 0.004, and Na 0.004 apfu. This suggests only very slight tetrahedral (Cs,K,Rb)Li□-1Be-1 substitution, octahedral Na(Fe2+,Mg)□-1Al-1 substitution can be excluded. Fe and Mn are trivalent as documented by Mössbauer spectroscopy and optical absorption spectroscopy. Red beryl optimized formula is ∼[(Cs,Rb,K)0.02□0.98]Σ1.00□1.00(Al1.79Fe3+0.16Mn3+0.02Ti4+0.02Mg0.01)Σ2.00Be3(Si6O18). Location of Mn3+ was estimated to the octahedral Al3+ site, other choices are improbable due to the bond-length requirements. No Mn3+-induced Jahn-Teller structural distortion was detected due to site symmetry restrictions and small Mn3+ content. However, optical spectroscopy shows broad band at ∼7190 cm-1 assigned to the excited level of the spin-allowed pseudo-tetragonal split E ground state of elongated six-fold Mn3+ coordination. Crystal field calculations indicate that the local Mn3+ environment complies well with crystal chemical expectations for Jahn-Teller distorted Mn3+O6 octahedra.

Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

PubMed

Nishimoto, Yoshio; Yokogawa, Daisuke; Yoshikawa, Hirofumi; Awaga, Kunio; Irle, Stephan

2014-06-25

Theoretical investigations are presented on the molecular and electronic structure changes that occur as α-Keggin-type polyoxometalate (POM(3-)) clusters [PM12O40](3-) (M = Mo, W) are converted toward their super-reduced POM(27-) state during the discharging process in lithium-based molecular cluster batteries. Density functional theory was employed in geometry optimization, and first-principles molecular dynamics simulations were used to explore local minima on the potential energy surface of neutral POM clusters adorned with randomly placed Li atoms as electron donors around the cluster surface. On the basis of structural, electron density, and molecular orbital studies, we present evidence that the super-reduction is accompanied by metal-metal bond formation, beginning from the 12th to 14th excess electron transferred to the cluster. Afterward, the number of metal-metal bonds increases nearly linearly with the number of additionally transferred excess electrons. In α-Keggin-type POMs, metal triangles are a prominently emerging structural feature. The origin of the metal triangle formation during super-reduction stems from the formation of characteristic three-center two-electron bonds in triangular metal atom sites, created under preservation of the POM skeleton via "squeezing out" of oxygen atoms bridging two metal atoms when the underlying metal atoms form covalent bonds. The driving force for this unusual geometrical and electronic structure change is a local Jahn-Teller distortion at individual transition-metal octahedral sites, where the triply degenerate t2 d orbitals become partially filled during reduction and gain energy by distortion of the octahedron in such a way that metal-metal bonds are formed. The bonding orbitals show strong contributions from mixing with metal-oxygen antibonding orbitals, thereby "shuffling away" excess electrons from the cluster center to the outside of the cage. The high density of negatively charged yet largely separated oxygen atoms on the surface of the super-reduced POM(27-) polyanion allows the huge Coulombic repulsion due to the presence of the excess electrons to be counterbalanced by the presence of Li countercations, which partially penetrate into the outer oxygen shell. This "semiporous molecular capacitor" structure is likely the reason for the effective electron uptake in POMs.

Scalable L-infinite coding of meshes.

PubMed

Munteanu, Adrian; Cernea, Dan C; Alecu, Alin; Cornelis, Jan; Schelkens, Peter

2010-01-01

The paper investigates the novel concept of local-error control in mesh geometry encoding. In contrast to traditional mesh-coding systems that use the mean-square error as target distortion metric, this paper proposes a new L-infinite mesh-coding approach, for which the target distortion metric is the L-infinite distortion. In this context, a novel wavelet-based L-infinite-constrained coding approach for meshes is proposed, which ensures that the maximum error between the vertex positions in the original and decoded meshes is lower than a given upper bound. Furthermore, the proposed system achieves scalability in L-infinite sense, that is, any decoding of the input stream will correspond to a perfectly predictable L-infinite distortion upper bound. An instantiation of the proposed L-infinite-coding approach is demonstrated for MESHGRID, which is a scalable 3D object encoding system, part of MPEG-4 AFX. In this context, the advantages of scalable L-infinite coding over L-2-oriented coding are experimentally demonstrated. One concludes that the proposed L-infinite mesh-coding approach guarantees an upper bound on the local error in the decoded mesh, it enables a fast real-time implementation of the rate allocation, and it preserves all the scalability features and animation capabilities of the employed scalable mesh codec.

Mapping all the mass in the universe (with weak gravitational lensing) - Oral Presentation

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

Everett, Spencer

Recent discoveries have shown that most of the universe is made of an exotic dark matter that behaves much differently than the normal matter that we experience in everyday life. As we cannot detect dark matter directly, we must infer its location in the universe by indirect effects, such as the distortion of light from distant galaxies as it travels through large clouds of dark matter. While the degree of distortion should be proportional to the amount of dark matter present, we don't know the original shape of the galaxy so the distortion is difficult to quantify. If we hadmore » a model of how dark matter is linked to galaxies, and thus be able predict the amount of distortion that should occur, we could apply the model to galaxy surveys to map out the dark matter in our universe. In this research, I attach a spherical 'halo' of dark matter to each galaxy in a simulated universe to approximate its known complex dark matter structure. I then predict how the halos distort the light from distant galaxies generated behind the halos. As the data is simulated, the true distortion of the light is known which is compared to the halo-predicted distortion. I find that, on average, the model under-predicts the degree of distortion on all scales and fails to capture distortions from large-scale dark matter structure. These issues are likely due to missing features in the model, as the halo model is a greatly simplified version of the actual distribution of dark matter. Potential improvements to the model for future work are discussed.« less

Harmonic distortion in microwave photonic filters.

PubMed

Rius, Manuel; Mora, José; Bolea, Mario; Capmany, José

2012-04-09

We present a theoretical and experimental analysis of nonlinear microwave photonic filters. Far from the conventional condition of low modulation index commonly used to neglect high-order terms, we have analyzed the harmonic distortion involved in microwave photonic structures with periodic and non-periodic frequency responses. We show that it is possible to design microwave photonic filters with reduced harmonic distortion and high linearity even under large signal operation.

REVIEW OF SIGNAL DISTORTION THROUGH METAL MICROELECTRODE RECORDING CIRCUITS AND FILTERS

PubMed Central

NELSON, Matthew J.; POUGET, Pierre; NILSEN, Erik A.; PATTEN, Craig D.; SCHALL, Jeffrey D.

2008-01-01

Interest in local field potentials (LFPs) and action potential shape has increased markedly. The present work describes distortions of these signals that occur for two reasons. First, the microelectrode recording circuit operates as a voltage divider producing frequency-dependent attenuation and phase-shifts when electrode impedance is not negligible relative to amplifier input impedance. Because of the much higher electrode impedance at low frequencies, this occurred over frequency ranges of LFPs measured by neurophysiologists for one head-stage tested. Second, frequency-dependent phase shifts are induced by subsequent filters. Thus, we report these effects and the resulting amplitude envelope delays and distortion of waveforms recorded through a commercial data acquisition system and a range of tungsten microelectrodes. These distortions can be corrected, but must be accounted for when interpreting field potential and spike shape data. PMID:18242715

Review of signal distortion through metal microelectrode recording circuits and filters.

PubMed

Nelson, Matthew J; Pouget, Pierre; Nilsen, Erik A; Patten, Craig D; Schall, Jeffrey D

2008-03-30

Interest in local field potentials (LFPs) and action potential shape has increased markedly. The present work describes distortions of these signals that occur for two reasons. First, the microelectrode recording circuit operates as a voltage divider producing frequency-dependent attenuation and phase shifts when electrode impedance is not negligible relative to amplifier input impedance. Because of the much higher electrode impedance at low frequencies, this occurred over frequency ranges of LFPs measured by neurophysiologists for one head-stage tested. Second, frequency-dependent phase shifts are induced by subsequent filters. Thus, we report these effects and the resulting amplitude envelope delays and distortion of waveforms recorded through a commercial data acquisition system and a range of tungsten microelectrodes. These distortions can be corrected, but must be accounted for when interpreting field potential and spike shape data.

Knee implant imaging at 3 Tesla using high-bandwidth radiofrequency pulses.

PubMed

Bachschmidt, Theresa J; Sutter, Reto; Jakob, Peter M; Pfirrmann, Christian W A; Nittka, Mathias

2015-06-01

To investigate the impact of high-bandwidth radiofrequency (RF) pulses used in turbo spin echo (TSE) sequences or combined with slice encoding for metal artifact correction (SEMAC) on artifact reduction at 3 Tesla in the knee in the presence of metal. Local transmit/receive coils feature increased maximum B1 amplitude, reduced SAR exposition and thus enable the application of high-bandwidth RF pulses. Susceptibility-induced through-plane distortion scales inversely with the RF bandwidth and the view angle, hence blurring, increases for higher RF bandwidths, when SEMAC is used. These effects were assessed for a phantom containing a total knee arthroplasty. TSE and SEMAC sequences with conventional and high RF bandwidths and different contrasts were tested on eight patients with different types of implants. To realize scan times of 7 to 9 min, SEMAC was always applied with eight slice-encoding steps and distortion was rated by two radiologists. A local transmit/receive knee coil enables the use of an RF bandwidth of 4 kHz compared with 850 Hz in conventional sequences. Phantom scans confirm the relation of RF bandwidth and through-plane distortion, which can be reduced up to 79%, and demonstrate the increased blurring for high-bandwidth RF pulses. In average, artifacts in this RF mode are rated hardly visible for patients with joint arthroplasties, when eight SEMAC slice-encoding steps are applied, and for patients with titanium fixtures, when TSE is used. The application of high-bandwidth RF pulses by local transmit coils substantially reduces through-plane distortion artifacts at 3 Tesla. © 2014 Wiley Periodicals, Inc.

Research on the optical and EPR spectral data and the local structure for the trigonal Mn4+ centers in MgTiO3 crystal

NASA Astrophysics Data System (ADS)

Liao, Bi-Tao; Mei, Yang; Chen, Bo-Wei; Zheng, Wen-Chen

2017-07-01

The optical bands and EPR (or spin-Hamiltonian) parameters (g factors g//, g⊥ and zero-field splitting D) for Mn4+ ions at the trigonal octahedral Ti4+ site of MgTiO3 crystal are uniformly computed by virtue of the complete diagonalization (of energy matrix) method based on the two-spin-orbit-parameter model, where besides the effects of spin-orbit parameter of central dn ion on the spectral data (in the classical crystal field theory), those of ligands are also contained. The computed eight optical and EPR spectral data with four suitable adjustable parameters (note: differing from those in the previous work within cubic symmetry approximation where the used Racah parameters violate the nephelauxetic effect, the present Racah parameters obey the effect and hence are suitable) are rationally coincident with the experimental values. In particular, the calculated ground state splitting 2D, the first excited splitting ΔE(2E) and g-anisotropy Δg (=g//-g⊥) (they depend strongly on the angular distortion of d3 centers) are in excellent agreement with the observed values, suggesting that the angular distortions caused by the impurity-induced local lattice relaxation obtained from the above calculation for the trigonal Mn4+ impurity center in MgTiO3: Mn4+ crystal seem to be acceptable.

Comparison of methods for quantitative evaluation of endoscopic distortion

NASA Astrophysics Data System (ADS)

Wang, Quanzeng; Castro, Kurt; Desai, Viraj N.; Cheng, Wei-Chung; Pfefer, Joshua

2015-03-01

Endoscopy is a well-established paradigm in medical imaging, and emerging endoscopic technologies such as high resolution, capsule and disposable endoscopes promise significant improvements in effectiveness, as well as patient safety and acceptance of endoscopy. However, the field lacks practical standardized test methods to evaluate key optical performance characteristics (OPCs), in particular the geometric distortion caused by fisheye lens effects in clinical endoscopic systems. As a result, it has been difficult to evaluate an endoscope's image quality or assess its changes over time. The goal of this work was to identify optimal techniques for objective, quantitative characterization of distortion that are effective and not burdensome. Specifically, distortion measurements from a commercially available distortion evaluation/correction software package were compared with a custom algorithm based on a local magnification (ML) approach. Measurements were performed using a clinical gastroscope to image square grid targets. Recorded images were analyzed with the ML approach and the commercial software where the results were used to obtain corrected images. Corrected images based on the ML approach and the software were compared. The study showed that the ML method could assess distortion patterns more accurately than the commercial software. Overall, the development of standardized test methods for characterizing distortion and other OPCs will facilitate development, clinical translation, manufacturing quality and assurance of performance during clinical use of endoscopic technologies.

Optical analysis of thermal induced structural distortions

NASA Technical Reports Server (NTRS)

Weinswig, Shepard; Hookman, Robert A.

1991-01-01

The techniques used for the analysis of thermally induced structural distortions of optical components such as scanning mirrors and telescope optics are outlined. Particular attention is given to the methodology used in the thermal and structural analysis of the GOES scan mirror, the optical analysis using Zernike coefficients, and the optical system performance evaluation. It is pointed out that the use of Zernike coefficients allows an accurate, effective, and simple linkage between thermal/mechanical effects and the optical design.

Structural and electronic phase transitions of MoTe2 induced by Li ionic gating

NASA Astrophysics Data System (ADS)

Hwang, Jeongwoon; Zhang, Chenxi; Cho, Kyeongjae

2017-12-01

Monolayer MoTe2 has semiconducting and semimetallic phases with small energy difference, and the relative stability is readily reversed by gating. By first-principles calculations, we investigate the changes in atomic structure, electronic structure, and relative stability of two phases induced by Li ionic gating. To model Li ionic gating, we employ two approaches; one is direct adsorption of Li on MoTe2 and the other is introducing non-contacting Li plate over MoTe2. We show phonon instability in H-phase of MoTe2 with increasing the amount of charge transfer from Li, which implies a large electron-phonon coupling in the system resulting in a charge density wave state. Structural distortion is also observed in highly doped T d phase. The transition energy barrier from distorted H phase to distorted T d phase is reduced considerably compared to that of pristine MoTe2.

On the Locality of Transient Electromagnetic Soundings with a Single-Loop Configuration

NASA Astrophysics Data System (ADS)

Barsukov, P. O.; Fainberg, E. B.

2018-03-01

The possibilities of reconstructing two-dimensional (2D) cross sections based on the data of the profile soundings by the transient electromagnetic method (TEM) with a single ungrounded loop are illustrated on three-dimensional (3D) models. The process of reconstruction includes three main steps: transformation of the responses in the depth dependence of resistivity ρ(h) measured along the profile, with their subsequent stitching into the 2D pseudo section; point-by-point one-dimensional (1D) inversion of the responses with the starting model constructed based on the transformations; and correction of the 2D cross section with the use of 2.5-dimensional (2.5D) block inversion. It is shown that single-loop TEM soundings allow studying the geological media within a local domain the lateral dimensions of which are commensurate with the depth of the investigation. The structure of the medium beyond this domain insignificantly affects the sounding results. This locality enables the TEM to reconstruct the geoelectrical structure of the medium from the 2D cross sections with the minimal distortions caused by the lack of information beyond the profile of the transient response measurements.

Structural changes during milling of aluminum oxide powders

NASA Technical Reports Server (NTRS)

Ziepler, G.

1984-01-01

The mechanical activation of four fused corundum powders and a calcined Al2O3 powder was studied. The milled powders were characterized by their structural properties, crystallite size, and lattice distortions. Structural changes during milling, detected by X-ray line broadening analysis, gave information about the enhanced activity of the powders caused by the lattice distortions and by the decreasing crystallite size during milling. The structural changes during milling, under the same milling conditions, can be quite different for the same ceramic material, but with different characteristics in the as received state.

The Structure of Self-Serving Cognitive Distortions: A Validation of the "How I Think" Questionnaire in a Sample of Italian Adolescents

ERIC Educational Resources Information Center

Bacchini, Dario; De Angelis, Grazia; Affuso, Gaetana; Brugman, Daniel

2016-01-01

This study aims to investigate the structure of self-serving cognitive distortions (CD), evaluating the psychometric properties of the How I Think Questionnaire in a sample of Italian adolescents. A confirmatory factor analysis supported the distinction between four categories of CD and the use of a single second-order dimension of CD. Reliability…

Investigating the evolution of local structure around Er and Yb in ZnO:Er and ZnO:Er, Yb on annealing using X-ray absorption spectroscopy

NASA Astrophysics Data System (ADS)

Anjana, R.; Jayaraj, M. K.; Yadav, A. K.; Jha, S. N.; Bhattacharyya, D.

2018-04-01

The local structure around Er and Yb centre in ZnO favouring upconversion luminescence was studied using EXAFS (Extended X-ray absorption fine structure spectroscopy). Due to the ionic radii difference between Zn and Er, Yb ions, the dopants cannot replace Zn in the ZnO lattice properly. Er2O3 and Yb2O3 impurity phases are formed at the grain boundaries of ZnO. It is found that the local structure around the Er centre in ZnO is modified on annealing in air. The symmetry around both erbium and ytterbium reduces with increase in annealing temperature. Symmetry reduction will favour the intra-4f transition and the energy transitions causing upconversion luminescence. By fitting the EXAFS data with theoretically simulated data, it is found that the Er centre forms a local structure similar to C4ν symmetry which is a distorted octahedron. On annealing the sample to 1200 °C, all the erbium centres are transformed to C4ν symmetry causing enhanced upconversion emission. Yb centre has also been modified on annealing. The decrease in co-ordination number with annealing temperature will decrease the symmetry and increase the near infrared absorption cross section. The decrease in symmetry around both the erbium and ytterbium centre and formation of C4ν symmetry around Er centre is the reason behind the activation of upconversion luminescence with high temperature annealing in both Er doped and Er, Yb co-doped ZnO samples. The study will be useful for the synthesis of high efficiency upconversion materials.

Local and Average Structures in Ferroelectrics under Perturbing Fields

NASA Astrophysics Data System (ADS)

Usher, Tedi-Marie

Ferroelectric and dielectric ceramics are used in a multitude of applications including sonar, micro-positioning, actuators, transducers, and capacitors. The most widely used compositions are lead (Pb)-based, however there is an ongoing effort to reduce lead-based materials in consumer applications. Many lead-free compositions are under investigation; some are already in production and others have been identified as suitable for certain applications. For any such material system, there is a need to thoroughly characterize the structure in order to develop robust structure-property relationships, particularly during in situ application of different stimuli (e.g. electric field and mechanical stress). This work investigates two lead-free material systems of interest, (1-x)Na1/2Bi1/2TiO3 - (x)BaTiO3 (NBT-xBT) and (1-x)BaTiO3 - (x)Bi(Zn1/2Ti1/2)O3 (BT-xBZT), as well as the constituent compounds Na1/2Bi1/2TiO3 and BaTiO3. Both systems exhibit compositional boundaries between unique phases exhibiting different functional properties. Advanced scattering techniques are used to characterize the atomic structures and how they change during in situ application of different stimuli. The long-range, average structures are probed using high-resolution X-ray diffraction (HRXRD) and neutron diffraction (ND) and local scale structures are probed using X-ray or neutron total scattering, which are converted to pair distribution functions (PDFs). First, two in situ ND experiments which investigate structural changes to NBT-xBT in response to uniaxial stresses and electric fields are presented. In response to stresses, different crystallographic directions strain differently. The elastic anisotropy, (i.e., the orientation-dependence of elastic stiffness) for the studied compositions is characterized. A general inverse relationship between elastic anisotropy and piezoelectric anisotropy is demonstrated for three common ferroelectric point groups. In response to electric fields, different crystallographic directions respond by either domain reorientation or lattice strain, as governed by the material's symmetry. The composition at the phase boundary responds at a lower field and undergoes a phase transition. Next, the PDF method is described and then applied to a structural study of BT-xBZT in combination with HRXRD and ND studies. For BZT >9%, the structure is pseudocubic at the long-range with short-range tetragonal distortions. This structural length-scale dependence is characterized with a box-car fitting method and suggests that with sufficient BZT content, local tetragonal distortions are disrupted at length scales > 40 A. By combining long- and short-range studies, structural variations from the sub-nm to long-range are characterized and enhance the understanding of this and similar material systems. In the final chapters, the local-scale responses of ferroelectric and dielectric materials to electric fields are investigated by PDFs. The novel methodology of measuring X-ray total scattering during in situ application of electric fields is presented and results are shown for piezoelectric (BT), relaxor-ferroelectric (NBT), and dielectric materials (SrTiO3 and HfO2), as well as for NBT-xBT. Local-scale cation reorientation in NBT is evidenced and corresponds to an electric-field-induced phase transition. The ability to quantify local-scale atomic rearrangements during field application is unique to in situ PDF studies; it is not possible through in situ diffraction methods like those presented earlier. This method is extended to neutron-PDFs and ex situ results for NBT are shown. In order to interpret the local scale-changes observed in the in situ PDF studies, the local structures of a series of models with different real, physical effects (strains, polarization, changes in thermal motion, etc) are analyzed and characterized. Finally, the samples used are characterized in terms of grain size/appearance and piezoelectric and ferroelectric properties. In summary, this research demonstrates the use of detailed and in situ structural studies that contribute new knowledge to structure-property relationships for several ferroelectric and dielectric material systems. Additionally, the novel technique of in situ PDFs with electric fields is evidenced to provide unique information on atomic rearrangements caused by in situ stimuli.

Extended electron energy loss fine structure simulation of the local boron environment in sodium aluminoborosilicate glasses containing gadolinium

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

Qian, Morris; Li, Hong; Li, Liyu

Gadolinium can be dissolved in sodium-alumino-borosilicate glasses up to 47 wt% in a baseline borosilicate glass (mol%) 20 B2O3, 5 Al2O3, 60 SiO2,and 20 Na2O. Understanding of Gd dissolution in borosilicate melts is important in glass formulation optimization. Electron energy loss fine structure (ELFS) spectroscopy is chosen, which provides well resolved local atomic structure information for both amorphous and crystalline materials with high sensitivity to low Z elements such as Al, B, Na, O, and Si where the x-ray absorption fine structure (XAFS) technique faces experimental difficulty. In this study, we report our results of boron K-edge ELFS study. Twomore » borosilicate glass samples with 30 and 47 mass% Gd2O3, B20Gd30 and B20Gd47were chosen for B K-edge ELFS study. EEL spectra were acquired on a Philips 430 TEM equipped with Gatan PEELS system 666 and EL/P 2.1 software with Custom function AcqLong. The ELFS data analysis was performed using UWELFS, UWXAFS and FEFF software. From our Gd solubility study, the local structure of Gd in the borate environment possibly resembles double chain structure found in crystalline Gd(BO2)3 as proposed by Chakraborty et al. The B/Gd ratio's in both glasses are smaller then 3, which means the excess Gd atoms in the Si-sites would be 17 and 60 mol% of the total Gd atoms, respectively according to the model, yet the local environment of borate sites saturated with Gd should be remained. To verity above hypothesis, the double chain structure model was applied to fit boron K-edge. The model was shown to well fit experimental boron K-edge EELS spectra for both glasses with some degree of distance distortion which is understandable in amorphous structure. Therefore, it is very likely that Gd stabilized in borate sites has a local structure resembling the double chain Gd(BO2)3 structure as proposed by our solubility study and literature.« less

Atomistic structures of nano-engineered SiC and radiation-induced amorphization resistance

DOE PAGES

Imada, Kenta; Ishimaru, Manabu; Sato, Kazuhisa; ...

2015-06-18

In this paper, nano-engineered 3C–SiC thin films, which possess columnar structures with high-density stacking faults and twins, were irradiated with 2 MeV Si ions at cryogenic and room temperatures. From cross-sectional transmission electron microscopy observations in combination with Monte Carlo simulations based on the Stopping and Range of Ions in Matter code, it was found that their amorphization resistance is six times greater than bulk crystalline SiC at room temperature. High-angle bright-field images taken by spherical aberration corrected scanning transmission electron microscopy revealed that the distortion of atomic configurations is localized near the stacking faults. Finally, the resultant strain fieldmore » probably contributes to the enhancement of radiation tolerance of this material.« less

Proline induced disruption of the structure and dynamics of water.

PubMed

Yu, Dehong; Hennig, Marcus; Mole, Richard A; Li, Ji Chen; Wheeler, Cheryl; Strässle, Thierry; Kearley, Gordon J

2013-12-21

We use quasi-elastic neutron scattering spectroscopy to study the diffusive motion of water molecules at ambient temperature as a function of the solute molar fraction of the amino acid, proline. We validate molecular dynamics simulations against experimental quasielastic neutron scattering data and then use the simulations to reveal, and understand, a strong dependence of the translational self-diffusion coefficient of water on the distance to the amino acid molecule. An analysis based on the juxtaposition of water molecules in the simulation shows that the rigidity of proline imposes itself on the local water structure, which disrupts the hydrogen-bond network of water leading to an increase in the mean lifetime of hydrogen bonds. The net effect is some distortion of the proline molecule and a slowing down of the water mobility.

Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy.

PubMed

Dycus, J Houston; Harris, Joshua S; Sang, Xiahan; Fancher, Chris M; Findlay, Scott D; Oni, Adedapo A; Chan, Tsung-Ta E; Koch, Carl C; Jones, Jacob L; Allen, Leslie J; Irving, Douglas L; LeBeau, James M

2015-08-01

Here, we report reproducible and accurate measurement of crystallographic parameters using scanning transmission electron microscopy. This is made possible by removing drift and residual scan distortion. We demonstrate real-space lattice parameter measurements with <0.1% error for complex-layered chalcogenides Bi2Te3, Bi2Se3, and a Bi2Te2.7Se0.3 nanostructured alloy. Pairing the technique with atomic resolution spectroscopy, we connect local structure with chemistry and bonding. Combining these results with density functional theory, we show that the incorporation of Se into Bi2Te3 causes charge redistribution that anomalously increases the van der Waals gap between building blocks of the layered structure. The results show that atomic resolution imaging with electrons can accurately and robustly quantify crystallography at the nanoscale.

Inhomogeneous kinetic effects related to intermittent magnetic discontinuities

NASA Astrophysics Data System (ADS)

Greco, A.; Valentini, F.; Servidio, S.; Matthaeus, W. H.

2012-12-01

A connection between kinetic processes and two-dimensional intermittent plasma turbulence is observed using direct numerical simulations of a hybrid Vlasov-Maxwell model, in which the Vlasov equation is solved for protons, while the electrons are described as a massless fluid. During the development of turbulence, the proton distribution functions depart from the typical configuration of local thermodynamic equilibrium, displaying statistically significant non-Maxwellian features. In particular, temperature anisotropy and distortions are concentrated near coherent structures, generated as the result of the turbulent cascade, such as current sheets, which are nonuniformly distributed in space. Here, the partial variance of increments (PVI) method has been employed to identify high magnetic stress regions within a two-dimensional turbulent pattern. A quantitative association between non-Maxwellian features and coherent structures is established.

Double-walled silicon nanotubes: an ab initio investigation

NASA Astrophysics Data System (ADS)

Lima, Matheus P.

2018-02-01

The synthesis of silicon nanotubes realized in the last decade demonstrates multi-walled tubular structures consisting of Si atoms in {{sp}}2 and the {{sp}}3 hybridizations. However, most of the theoretical models were elaborated taking as the starting point {{sp}}2 structures analogous to carbon nanotubes. These structures are unfavorable due to the natural tendency of the Si atoms to undergo {{sp}}3. In this work, through ab initio simulations based on density functional theory, we investigated double-walled silicon nanotubes proposing layered tubes possessing most of the Si atoms in an {{sp}}3 hybridization, and with few {{sp}}2 atoms localized at the outer wall. The lowest-energy structures have metallic behavior. Furthermore, the possibility to tune the band structure with the application of a strain was demonstrated, inducing a metal-semiconductor transition. Thus, the behavior of silicon nanotubes differs significantly from carbon nanotubes, and the main source of the differences is the distortions in the lattice associated with the tendency of Si to make four chemical bonds.

Effect of Fe-substitution on the structure and magnetism of single crystals Mn2-xFexBO4

NASA Astrophysics Data System (ADS)

Platunov, M. S.; Kazak, N. V.; Knyazev, Yu. V.; Bezmaternykh, L. N.; Moshkina, E. M.; Trigub, A. L.; Veligzhanin, A. A.; Zubavichus, Y. V.; Solovyov, L. A.; Velikanov, D. A.; Ovchinnikov, S. G.

2017-10-01

Single crystalline Mn2-xFexBO4 with x = 0.3, 0.5, 0.7 grown by the flux method have been studied by means of X-ray diffraction and X-ray absorption spectroscopy at both Mn and Fe K edges. The compounds were found to crystallize in an orthorhombic warwickite structure (sp. gr. Pnam). The lattice parameters change linearly with x thus obeying the Vegard's law. The Fe3+ substitution for Mn3+ has been deduced from the X-ray absorption near-edge structure (XANES) spectra. Two energy positions of the absorption edges have been observed in Mn K-edge XANES spectra indicating the presence of manganese in two different oxidation states. Extended X-ray absorption fine structure (EXAFS) analysis has shown the reduction of local structural distortions upon Fe substitution. The magnetization data have revealed a spin-glass transition at TSG = 11, 14 and 18 K for x = 0.3, 0.5 and 0.7, respectively.

Residual Stress Analysis in Welded Component.

NASA Astrophysics Data System (ADS)

Rouhi, Shahab; Yoshida, Sanichiro; Miura, Fumiya; Sasaki, Tomohiro

Due to local heating, thermal stresses occur during welding; and residual stress and distortion result remain welding. Welding distortion has negative effects on the accuracy of assembly, exterior appearance, and various strengths of the welded structures. Up to date, a lot of experiments and numerical analysis have been developed to assess residual stress. However, quantitative estimation of residual stress based on experiment may involve massive uncertainties and complexity of the measurement process. To comprehensively understand this phenomena, it is necessary to do further researches by means of both experiment and numerical simulation. In this research, we conduct Finite Element Analysis (FEA) for a simple butt-welded metal plate specimen. Thermal input and resultant expansion are modeled with a thermal expansion FEA module and the resultant constitutive response of the material is modeled with a continuous mechanic FEA module. The residual stress is modeled based on permanent deformation occurring during the heating phase of the material. Experiments have also been carried out to compare with the FEA results. Numerical and experimental results show qualitative agreement. The present work was supported by the Louisiana Board of Regents (LEQSF(2016-17)-RD-C-13).

Feasibility study of a synthesis procedure for array feeds to improve radiation performance of large distorted reflector antennas

NASA Technical Reports Server (NTRS)

Stutzman, W. L.; Smith, W. T.

1990-01-01

Surface errors on parabolic reflector antennas degrade the overall performance of the antenna. Space antenna structures are difficult to build, deploy and control. They must maintain a nearly perfect parabolic shape in a harsh environment and must be lightweight. Electromagnetic compensation for surface errors in large space reflector antennas can be used to supplement mechanical compensation. Electromagnetic compensation for surface errors in large space reflector antennas has been the topic of several research studies. Most of these studies try to correct the focal plane fields of the reflector near the focal point and, hence, compensate for the distortions over the whole radiation pattern. An alternative approach to electromagnetic compensation is presented. The proposed technique uses pattern synthesis to compensate for the surface errors. The pattern synthesis approach uses a localized algorithm in which pattern corrections are directed specifically towards portions of the pattern requiring improvement. The pattern synthesis technique does not require knowledge of the reflector surface. It uses radiation pattern data to perform the compensation.

COBE limits on explosive structure formation scenarios

NASA Technical Reports Server (NTRS)

Levin, Janna J.; Freese, Katherine; Spergle, David N.

1992-01-01

The Compton y-distortion that would result from an epoch of explosions at moderate redshifts is estimated and compared to recent measurements of the CBR spectrum made by the COBE satellite. The temperature anisotropy on large angular scales is estimated, and it is found that in general the limits on the overall spectral distortion are more constraining than those on the temperature anisotropy. It is found that most of the y-distortion is produced during the early, noncosmological phase of bubble evolution. An expression is obtained for the y-distortion including the effects of Compton cooling. The implications of the findings are discussed.

Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study

NASA Astrophysics Data System (ADS)

Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.

2010-02-01

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.

Achievable flatness in a large microwave power transmitting antenna

NASA Technical Reports Server (NTRS)

Ried, R. C.

1980-01-01

A dual reference SPS system with pseudoisotropic graphite composite as a representative dimensionally stable composite was studied. The loads, accelerations, thermal environments, temperatures and distortions were calculated for a variety of operational SPS conditions along with statistical considerations of material properties, manufacturing tolerances, measurement accuracy and the resulting loss of sight (LOS) and local slope distributions. A LOS error and a subarray rms slope error of two arc minutes can be achieved with a passive system. Results show that existing materials measurement, manufacturing, assembly and alignment techniques can be used to build the microwave power transmission system antenna structure. Manufacturing tolerance can be critical to rms slope error. The slope error budget can be met with a passive system. Structural joints without free play are essential in the assembly of the large truss structure. Variations in material properties, particularly for coefficient of thermal expansion from part to part, is more significant than actual value.

Neutron diffraction study of layered Ni dioxides: Ag2NiO2

NASA Astrophysics Data System (ADS)

Nozaki, Hiroshi; Sugiyama, Jun; Janoschek, Marc; Roessli, Bertrand; Pomjakushin, Vladimir; Keller, Lukas; Yoshida, Hiroyuki; Hiroi, Zenji

2008-03-01

In order to elucidate the antiferromagnetic (AF) nature of hexagonal Ag2NiO2 with TN = 56 K and to know the mechanism of the structural phase transition of TS~270 K, neutron powder diffraction patterns have been measured in the temperature range between 1.5 and 330 K. One magnetic Bragg peak indexed as \\frac {1}{3}~\\frac {1}{3}~0 is clearly observed below TN, confirming the formation of long-range AF order, reported by a muon-spin spectroscopy measurement. The weak intensity of the magnetic peak also suggests the two-dimensional nature of the AF order, but the spin structure is still unknown. In addition, the precise structural analysis of the data between 160 and 330 K shows that only the cH-axis length changes drastically at TS, which suggests the appearance of local Jahn-Teller distortion below TS.

Electric wind in a Differential Mobility Analyzer

DOE PAGES

Palo, Marus; Meelis Eller; Uin, Janek; ...

2015-10-25

Electric wind -- the movement of gas, induced by ions moving in an electric field -- can be a distorting factor in size distribution measurements using Differential Mobility Analyzers (DMAs). The aim of this study was to determine the conditions under which electric wind occurs in the locally-built VLDMA (Very Long Differential Mobility Analyzer) and TSI Long-DMA (3081) and to describe the associated distortion of the measured spectra. Electric wind proved to be promoted by the increase of electric field strength, aerosol layer thickness, particle number concentration and particle size. The measured size spectra revealed three types of distortion: wideningmore » of the size distribution, shift of the mode of the distribution to smaller diameters and smoothing out the peaks of the multiply charged particles. Electric wind may therefore be a source of severe distortion of the spectrum when measuring large particles at high concentrations.« less

Application of welding simulation to block joints in shipbuilding and assessment of welding-induced residual stresses and distortions

NASA Astrophysics Data System (ADS)

Fricke, Wolfgang; Zacke, Sonja

2014-06-01

During ship design, welding-induced distortions are roughly estimated as a function of the size of the component as well as the welding process and residual stresses are assumed to be locally in the range of the yield stress. Existing welding simulation methods are very complex and time-consuming and therefore not applicable to large structures like ships. Simplified methods for the estimation of welding effects were and still are subject of several research projects, but mostly concerning smaller structures. The main goal of this paper is the application of a multi-layer welding simulation to the block joint of a ship structure. When welding block joints, high constraints occur due to the ship structure which are assumed to result in accordingly high residual stresses. Constraints measured during construction were realized in a test plant for small-scale welding specimens in order to investigate their and other effects on the residual stresses. Associated welding simulations were successfully performed with fine-mesh finite element models. Further analyses showed that a courser mesh was also able to reproduce the welding-induced reaction forces and hence the residual stresses after some calibration. Based on the coarse modeling it was possible to perform the welding simulation at a block joint in order to investigate the influence of the resulting residual stresses on the behavior of the real structure, showing quite interesting stress distributions. Finally it is discussed whether smaller and idealized models of definite areas of the block joint can be used to achieve the same results offering possibilities to consider residual stresses in the design process.

On the existence of black holes in distorted Schwarzschild spacetime using marginally trapped surfaces

NASA Astrophysics Data System (ADS)

Pilkington, Terry

The classical definition of a black hole in terms of an event horizon relies on global properties of the spacetime. Realistic black holes have matter distributions surrounding them, which negates the asymptotic flatness needed for an event horizon. Using the (quasi-)local concept of marginally trapped surfaces, we investigate the Schwarzschild spacetime distorted by an axisymmetric matter distribution. We determine that it is possible to locate a future outer trapping horizon for a given foliation within certain value ranges of multipole moments. Furthermore, we show that there are no marginally trapped surfaces for arbitrary values of the multipole moment magnitudes. KEYWORDS: SCHWARZSCHILD; BLACK HOLE; DISTORTED SPACETIME; MARGINALLY TRAPPED SURFACE; FUTURE OUTER TRAPPING HORIZON

Effects of Distortion on Mass Flow Plug Calibration

NASA Technical Reports Server (NTRS)

Sasson, Jonathan; Davis, David O.; Barnhart, Paul J.

2015-01-01

A numerical, and experimental investigation to study the effects of flow distortion on a Mass Flow Plug (MFP) used to control and measure mass-flow during an inlet test has been conducted. The MFP was first calibrated using the WIND-US flow solver for uniform (undistorted) inflow conditions. These results are shown to compare favorably with an experimental calibration under similar conditions. The effects of distortion were investigated by imposing distorted flow conditions taken from an actual inlet test to the inflow plane of the numerical simulation. The computational fluid dynamic (CFD) based distortion study only showed the general trend in mass flow rate. The study used only total pressure as the upstream boundary condition, which was not enough to define the flow. A better simulation requires knowledge of the turbulence structure and a specific distortion pattern over a range of plug positions. It is recommended that future distortion studies utilize a rake with at least the same amount of pitot tubes as the AIP rake.

Analytical models for use in fan inflow control structure design. Inflow distortion and acoustic transmission models

NASA Technical Reports Server (NTRS)

Gedge, M. R.

1979-01-01

Analytical models were developed to study the effect of flow contraction and screening on inflow distortions to identify qualitative design criteria. Results of the study are that: (1) static testing distortions are due to atmospheric turbulence, nacelle boundary layer, exhaust flow reingestion, flow over stand, ground plane, and engine casing; (2) flow contraction suppresses, initially, turbulent axial velocity distortions and magnifies turbulent transverse velocity distortions; (3) perforated plate and gauze screens suppress axial components of velocity distortions to a degree determined by the screen pressure loss coefficient; (4) honeycomb screen suppress transverse components of velocity distortions to a degree determined by the length to diameter ratio of the honeycomb; (5) acoustic transmission loss of perforated plate is controlled by the reactance of its acoustic impedance; (6) acoustic transmission loss of honeycomb screens is negligible; and (7) a model for the direction change due to a corner between honeycomb panels compares favorably with measured data.

The importance of topographic corrections on magnetotelluric response data from rugged regions of Anatolia

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

Guerer, A.; Ilkisik, O.M.

1997-01-01

Topographic irregularities cause some distortions of magnetotelluric (MT) fields. In the vicinity of a topographic feature, the TM-mode distortion increases with the height and inclination of the slope. It is well-known that TM-mode topographic effects are much greater than TE-mode distortions. The authors have made a study of MT anomalies in TM-mode due to two-dimensional topography. In order to reduce these effects, the distortion tensor stripping technique was used. After corrections, the resulting data can be interpreted as if they were obtained over a flat surface and depend only on the subsurface structure. However, this technique sometimes causes some geometricalmore » distortions of the real subsurface structure. One of the aims is to overcome this failure. The authors have modified the correction coefficients by considering the actual one-dimensional geology. Model studies showed that this approach is especially useful in removing the terrain effects on complex 2D subsurface structures. The other purpose of this study is to emphasize the importance of a proper terrain correction for data from sites having mountainous topography over complex geology, e.g., strike-slip faults, suture zones and rift valleys. Some examples of MT data sets collected from the North Anatolian Fault Zone and from the thrust regions of the Western Taurides will be presented.« less

Development of a Cryogenic Thermal Distortion Measurement Facility for Testing the James Webb Space Telescope Instrument Support Integration Module 2-D Test Assemblies

NASA Technical Reports Server (NTRS)

Miller, Franklin; Bagdanove, paul; Blake, Peter; Canavan, Ed; Cofie, Emmanuel; Crane, J. Allen; Dominquez, Kareny; Hagopian, John; Johnston, John; Madison, Tim;

(LaTiO3)n/(LaVO3)n as a model system for unconventional charge transfer and polar metallicity

NASA Astrophysics Data System (ADS)

Weng, Yakui; Zhang, Jun-Jie; Gao, Bin; Dong, Shuai

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density-functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO3)n/(LaVO3)n magnetic superlattices. By considering lattice distortion and dimensional effect, many interesting interfacial physics have been found in the n = 1 superlattice, e.g. magnetic phase transition, unconventional charge transfer, and metal-insulator transition. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the n = 2 superlattice.

Mechanism of the high transition temperature for the 1111-type iron-based superconductors R FeAsO (R =rare earth ): Synergistic effects of local structures and 4 f electrons

NASA Astrophysics Data System (ADS)

Zhang, Lifang; Meng, Junling; Liu, Xiaojuan; Yao, Fen; Meng, Jian; Zhang, Hongjie

2017-07-01

Among the iron-based superconductors, the 1111-type Fe-As-based superconductors REFeAs O1 -xFx (RE = rare earth) exhibit high transition temperatures (Tc) above 40 K. We perform first-principles calculations based on density functional theory with the consideration of both electronic correlations and spin-orbit couplings on rare earths and Fe ions to study the underlying mechanism as the microscopic structural distortions in REFeAsO tuned by both lanthanide contraction and external strain. The electronic structures evolve similarly in both cases. It is found that there exist an optimal structural regime that will not only initialize but also optimize the orbital fluctuations due to the competing Fe-As and Fe-Fe crystal fields. We also find that the key structural features in REFeAsO, such as As-Fe-As bond angle, intrinsically induce the modification of the Fermi surface and dynamic spin fluctuation. These results suggest that the superconductivity is mediated by antiferromagnetic spin fluctuations. Simultaneously, we show that the rare-earth 4 f electrons play important roles on the high transition temperature whose behavior might be analogous to that of the heavy-fermion superconductors. The superconductivity of these 1111-type iron-based superconductors with high-Tc is considered to originate from the synergistic effects of local structures and 4 f electrons.

119Sn Mössbauer spectroscopy for assessing the local stress and defect state towards the tuning of Ni-Mn-Sn alloys

NASA Astrophysics Data System (ADS)

Unzueta, I.; López-García, J.; Sánchez-Alarcos, V.; Recarte, V.; Pérez-Landazábal, J. I.; Rodríguez-Velamazán, J. A.; Garitaonandia, J. S.; García, J. A.; Plazaola, F.

2017-05-01

The influence of defects and local stresses on the magnetic properties and martensitic transformation in Ni50Mn35Sn15 is studied at macroscopic and atomic scale levels. We show that both the structural and magnetic properties of the alloy are very sensitive to slight microstructural distortions. Even though no atomic disorder is induced by milling, the antiphase boundaries linked to dislocations promote the antiferromagnetic coupling of Mn, resulting in a significant decrease in the saturation magnetization. On the other hand, the temperature range of the transformation is considerably affected by the mechanically induced local stresses, which in turn does not affect the equilibrium temperature between the austenitic and martensitic phases. Finally, we demonstrate that the recovery of the martensitic transformation is directly related to the intensity of the non-magnetic component revealed by 119Sn Mössbauer spectroscopy. This result opens the possibility of quantifying the whole contribution of defects and the local stresses on the martensitic transformation in Ni-Mn-Sn alloys.

Measurements and Modeling of the Mean and Turbulent Flow Structure in High-Speed Rough-Wall Non-Equilibrium Boundary Layers

DTIC Science & Technology

2010-01-25

study builds on three basic bodies of knowledge: (1) supersonic rough wall boundary layers, (2) distorted supersonic turbulent boundary layers, and...with the boundary layer turbulence . The present study showed that secondary distortions associated with such waves significantly affect the transport...38080 14. ABSTRACT The response of a supersonic high Reynolds number turbulent boundary layer flow subjected to mechanical distortions was

Making sense, making good, or making meaning? Cognitive distortions as targets of change in offender treatment.

PubMed

Friestad, Christine

2012-05-01

Most structured sex-offender programs are based on a cognitive-behavioural model of behaviour change. Within this overarching theoretical paradigm, extensive use of cognitive distortions is seen as a central core symptom among sex offenders. However, the literature on cognitive distortions lacks a clear and consistent definition of the term. It is unclear whether cognitive distortions are consciously employed excuses or unconscious processes serving to protect the offender from feelings of guilt or shame. In this article, the dominant cognitive-behavioural interpretation of cognitive distortions is contrasted with two alternative interpretations. One is based on an attributional perspective and the notion of attributional biases. The other explanation is based on a narrative approach focusing on the action elements of cognitive distortions, that is, as something people do rather than something they have. Clinical implications of these alternative conceptualizations are discussed and illustrated throughout by a case example.

Correlation of filament distortion and RRR degradation in drawn and rolled PIT and RRP Nb 3 Sn wires

DOE PAGES

Brown, M.; Tarantini, C.; Starch, W.; ...

2016-07-11

PIT and RRP® Nb3Sn strands are being developed for high field accelerator magnet upgrades for the high luminosity LHC. Here we report a quantitative study of the shape and position of PIT filaments and RRP® sub-elements after rolling lengths of unreacted PIT and RRP® round wires to simulate cabling deformation. In the as-drawn condition, filament shape distortion occurs preferentially in the outer ring filaments. By contrast, rolling induces non-uniform shear bands that generate greater distortion of inner ring filaments. By making a full digitization of the shapes of all filaments, we find that a critical distortion occurs for thickness reductionsmore » between 10% and 20% when filament shapes in inner filament rings heavily degrade, especially in the vicinity of the strong 45° shear bands imposed by the rolling. It is well known that maintaining diffusion barrier integrity is vital to retaining adequate RRR in the stabilizing copper needed for magnet stability. Diffusion barrier breaks occur preferentially in these distorted inner filaments and drive local Sn leakage during reaction, increasing RRR degradation.« less

Wafer-shape metrics based foundry lithography

NASA Astrophysics Data System (ADS)

Kim, Sungtae; Liang, Frida; Mileham, Jeffrey; Tsai, Damon; Bouche, Eric; Lee, Sean; Huang, Albert; Hua, C. F.; Wei, Ming Sheng

2017-03-01

As device shrink, there are many difficulties with process integration and device yield. Lithography process control is expected to be a major challenge due to tighter overlay and focus control requirement. The understanding and control of stresses accumulated during device fabrication has becoming more critical at advanced technology nodes. Within-wafer stress variations cause local wafer distortions which in turn present challenges for managing overlay and depth of focus during lithography. A novel technique for measuring distortion is Coherent Gradient Sensing (CGS) interferometry, which is capable of generating a high-density distortion data set of the full wafer within a time frame suitable for a high volume manufacturing (HVM) environment. In this paper, we describe the adoption of CGS (Coherent Gradient Sensing) interferometry into high volume foundry manufacturing to overcome these challenges. Leveraging this high density 3D metrology, we characterized its In-plane distortion as well as its topography capabilities applied to the full flow of an advanced foundry manufacturing. Case studies are presented that summarize the use of CGS data to reveal correlations between in-plane distortion and overlay variation as well as between topography and device yield.

Fabric geometry distortion during composites processing

NASA Technical Reports Server (NTRS)

Chen, Julie

1994-01-01

Waviness and tow misalignment are often cited as possible causes of data scatter and lower compression stiffness and strength in textile composites. Strength differences of as much as 40 percent have been seen in composites that appear to have the same basic material and structural properties -- i.e., yarn orientation, yarn size, interlacing geometry. Fabric geometry distortion has been suggested as a possible reason for this discrepancy, but little quantitative data or substantial evidence exists. The focus of this research is to contribute to the present understanding of the causes and effects of geometric distortion in textile composites. The initial part of the study was an attempt to gather qualitative information on a variety of textile structures. Existing and new samples confirmed that structures with a significant direction presence would be more susceptible to distortion due to the compaction process. Thus, uniweaves (fiber vol frac: 54-72 percent) biaxial braids (vf: 34-58 percent) demonstrated very little fabric geometry distortion. In stitched panels, only slight buckling of z-direction stitches was observed, primarily near the surface. In contrast, for structures with high compaction ratios -- e.g., large cylindrical yarns (2.5:1) orpowder towpreg (4:1) -- there were visible distortions where previously smooth and periodic undulations were transformed to abrupt changes in direction. A controlled study of the effect of forming pressure on distortion was conducted on type 162 glass plain weave fabrics. Panels (6 x 6 in) were produced via a resin infusion type setup, but with an EPON 815 epoxy resin. Pressures ranging from hand layup to 200 psi were used (vf: 34-54 percent). Photomicrographs indicated that at pressures up to 50 psi, large changes in thickness were due primarily to resin squeeze out. At higher pressures, when intimate contact was made between the layers, there was some tow flattening and in-plane shifting to optimize nesting. However, even at 200 psi the period and amplitude of the tow undulation remained constant, suggesting that for this relatively fine fabric, distortions from compaction were not a problem. Because of the interest in using larger tows (to reduce cost) and more complex structures, tests were also run on 2D triaxial glass braid (113 yd/lb at 0, 225 yd/lb at +/- 45). Forming pressures of 20, 50, 200, and 500 psi were used, and short block compression tests were run. The 500 psi specimen had a 10 percent decrease in modulus and an almost 50 percent decrease in strength (vs. 20 psi). Because the total fiber wgt/panel was kept constant, the thickness varied from 0.32 to 0.22 in (49-70 percent vf). Yet, the strength value is clearly below what would be expected, even with the decrease in thickness. Photomicrographs of these samples will be taken to determine if more fabric distortion exists in the 500 psi specimens. Finally, because the ultimate goal is to be able to predict and control distortion in a variety of textile structures, a model compaction test was developed to directly measure the deformation of the tows during compaction. Layers of dry glass fabric were placed in a mold with a clear plexiglass window. The yarn amplitude and period was then calculated using image analysis of the videotaped deformation. Preliminary tests demonstrated the feasibility of this technique for simple fabrics with large tows.

Simultaneous localization and calibration for electromagnetic tracking systems.

PubMed

Sadjadi, Hossein; Hashtrudi-Zaad, Keyvan; Fichtinger, Gabor

2016-06-01

In clinical environments, field distortion can cause significant electromagnetic tracking errors. Therefore, dynamic calibration of electromagnetic tracking systems is essential to compensate for measurement errors. It is proposed to integrate the motion model of the tracked instrument with redundant EM sensor observations and to apply a simultaneous localization and mapping algorithm in order to accurately estimate the pose of the instrument and create a map of the field distortion in real-time. Experiments were conducted in the presence of ferromagnetic and electrically-conductive field distorting objects and results compared with those of a conventional sensor fusion approach. The proposed method reduced the tracking error from 3.94±1.61 mm to 1.82±0.62 mm in the presence of steel, and from 0.31±0.22 mm to 0.11±0.14 mm in the presence of aluminum. With reduced tracking error and independence from external tracking devices or pre-operative calibrations, the approach is promising for reliable EM navigation in various clinical procedures. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

Nanoscale monoclinic domains in epitaxial SrRuO{sub 3} thin films deposited by pulsed laser deposition

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

Ghica, C., E-mail: cghica@infim.ro; Negrea, R. F.; Nistor, L. C.

2014-07-14

In this paper, we analyze the structural distortions observed by transmission electron microscopy in thin epitaxial SrRuO{sub 3} layers used as bottom electrodes in multiferroic coatings onto SrTiO{sub 3} substrates for future multiferroic devices. Regardless of the nature and architecture of the multilayer oxides deposited on the top of the SrRuO{sub 3} thin films, selected area electron diffraction patterns systematically revealed the presence of faint diffraction spots appearing in forbidden positions for the SrRuO{sub 3} orthorhombic structure. High-resolution transmission electron microscopy (HRTEM) combined with Geometric Phase Analysis (GPA) evidenced the origin of these forbidden diffraction spots in the presence ofmore » structurally disordered nanometric domains in the SrRuO{sub 3} bottom layers, resulting from a strain-driven phase transformation. The local high compressive strain (−4% ÷ −5%) measured by GPA in the HRTEM images induces a local orthorhombic to monoclinic phase transition by a cooperative rotation of the RuO{sub 6} octahedra. A further confirmation of the origin of the forbidden diffraction spots comes from the simulated diffraction patterns obtained from a monoclinic disordered SrRuO{sub 3} structure.« less

Scope of inextensible frame hypothesis in local action analysis of spherical reservoirs

NASA Astrophysics Data System (ADS)

Vinogradov, Yu. I.

2017-05-01

Spherical reservoirs, as objects perfect with respect to their weight, are used in spacecrafts, where thin-walled elements are joined by frames into multifunction structures. The junctions are local, which results in origination of stress concentration regions and the corresponding rigidity problems. The thin-walled elements are reinforced by frame to decrease the stresses in them. To simplify the analysis of the mathematical model of common deformation of the shell (which is a mathematical idealization of the reservoir) and the frame, the assumption that the frame axial line is inextensible is used widely (in particular, in the manual literature). The unjustified use of this assumption significantly distorts the concept of the stress-strain state. In this paper, an example of a lens-shaped structure formed as two spherical shell segments connected by a frame of square profile is used to carry out a numerical comparative analysis of the solutions with and without the inextensible frame hypothesis taken into account. The scope of the hypothesis is shown depending on the structure geometric parameters and the load location degree. The obtained results can be used to determine the stress-strain state of the thin-walled structure with an a priori prescribed error, for example, in research and experimental design of aerospace systems.

Magneto-structural correlation in Co0.8Cu0.2Cr2O4 cubic spinel

NASA Astrophysics Data System (ADS)

Kumar, Ram; Rayaprol, S.; Siruguri, V.; Xiao, Y.; Ji, W.; Pal, D.

2018-05-01

Neutron and X-ray diffraction, magnetic susceptibility, and specific heat measurements have been used to investigate the magneto-structural phase transitions in 20% Cu substituted multiferroic CoCr2O4 spinel. The Jahn-Teller active Cu2+ ion in the tetrahedral A-site of the spinel configuration induces the Jahn-Teller distortion slightly above the Néel temperature. In this compound, we observe a Jahn-Teller distortion of the crystal structure at 90 K. It was further observed that the high temperature cubic (Fd 3 ‾ m) structure coexists with the low temperature orthorhombic (Fddd) structure till the lowest temperature of measurement.

Effects of an in vacancy on local distortion of fast phase transition in Bi-doped In3SbTe2

NASA Astrophysics Data System (ADS)

Choi, Minho; Choi, Heechae; Kim, Seungchul; Ahn, Jinho; Kim, Yong Tae

2017-12-01

Indium vacancies in Bi-doped In3SbTe2 (BIST) cause local distortion or and faster phase transition of BIST with good stability. The formation energy of the In vacancy in the BIST is relatively lower compared to that in IST due to triple negative charge state of the In vacancy ( V 3- In) and higher concentration of the V 3- In in BIST. The band gap of BIST is substantially reduced with increasing concentrations of the V 3- In and the hole carriers, which results in a higher electrical conductivity. The phase-change memory (PRAM) device fabricated with the BIST shows very fast, stable switching characteristics at lower voltages.

Nanostructured Na2Ti9O19 for Hybrid Sodium-Ion Capacitors with Excellent Rate Capability.

PubMed

Bhat, Swetha S M; Babu, Binson; Feygenson, Mikhail; Neuefeind, Joerg C; Shaijumon, M M

2018-01-10

Herein, we report a new Na-insertion electrode material, Na 2 Ti 9 O 19 , as a potential candidate for Na-ion hybrid capacitors. We study the structural properties of nanostructured Na 2 Ti 9 O 19 , synthesized by a hydrothermal technique, upon electrochemical cycling vs Na. Average and local structures of Na 2 Ti 9 O 19 are elucidated from neutron Rietveld refinement and pair distribution function (PDF), respectively, to investigate the initial discharge and charge events. Rietveld refinement reveals electrochemical cycling of Na 2 Ti 9 O 19 is driven by single-phase solid solution reaction during (de)sodiation without any major structural deterioration, keeping the average structure intact. Unit cell volume and lattice evolution on discharge process is inherently related to TiO 6 distortion and Na ion perturbations, while the PDF reveals the deviation in the local structure after sodiation. Raman spectroscopy and X-ray photoelectron spectroscopy studies further corroborate the average and local structural behavior derived from neutron diffraction measurements. Also, Na 2 Ti 9 O 19 shows excellent Na-ion kinetics with a capacitve nature of 86% at 1.0 mV s -1 , indicating that the material is a good anode candidate for a sodium-ion hybrid capacitor. A full cell hybrid Na-ion capacitor is fabricated by using Na 2 Ti 9 O 19 as anode and activated porous carbon as cathode, which exhibits excellent electrochemical properties, with a maximum energy density of 54 Wh kg -1 and a maximum power density of 5 kW kg -1 . Both structural insights and electrochemical investigation suggest that Na 2 Ti 9 O 19 is a promising negative electrode for sodium-ion batteries and hybrid capacitors.

Hierarchical pictorial structures for simultaneously localizing multiple organs in volumetric pre-scan CT

NASA Astrophysics Data System (ADS)

Montillo, Albert; Song, Qi; Das, Bipul; Yin, Zhye

2015-03-01

Parsing volumetric computed tomography (CT) into 10 or more salient organs simultaneously is a challenging task with many applications such as personalized scan planning and dose reporting. In the clinic, pre-scan data can come in the form of very low dose volumes acquired just prior to the primary scan or from an existing primary scan. To localize organs in such diverse data, we propose a new learning based framework that we call hierarchical pictorial structures (HPS) which builds multiple levels of models in a tree-like hierarchy that mirrors the natural decomposition of human anatomy from gross structures to finer structures. Each node of our hierarchical model learns (1) the local appearance and shape of structures, and (2) a generative global model that learns probabilistic, structural arrangement. Our main contribution is twofold. First we embed the pictorial structures approach in a hierarchical framework which reduces test time image interpretation and allows for the incorporation of additional geometric constraints that robustly guide model fitting in the presence of noise. Second we guide our HPS framework with the probabilistic cost maps extracted using random decision forests using volumetric 3D HOG features which makes our model fast to train and fast to apply to novel test data and posses a high degree of invariance to shape distortion and imaging artifacts. All steps require approximate 3 mins to compute and all organs are located with suitably high accuracy for our clinical applications such as personalized scan planning for radiation dose reduction. We assess our method using a database of volumetric CT scans from 81 subjects with widely varying age and pathology and with simulated ultra-low dose cadaver pre-scan data.

SU-G-JeP2-10: On the Need for a Dynamic Model for Patient-Specific Distortion Corrections for MR-Only Pelvis Treatment Planning

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

Glide-Hurst, C; Zheng, W; Stehning, C

Purpose: Patient-specific distortions, particularly near tissue/air interfaces, require assessment and possible corrections for MRI-only radiation treatment planning (RTP). However, patients are dynamic due to changes in physiological status and motion during imaging sessions. This work investigated the need for dynamic patient-specific distortion corrections to support pelvis MR-only RTP. Methods: The pelvises of healthy volunteers were imaged at 1.0T, 1.5T, and 3.0T. Patient-specific distortion field maps were generated using a dual-echo gradient-recalled echo (GRE) sequence with B0 field maps obtained from the phase difference between the two echoes acquired at two timepoints: empty and full bladders. To quantify changes arising frommore » respiratory state, end-inhalation and end-expiration data were acquired. Distortion map differences were computed between the empty/full bladder and inhalation/expiration to characterize local changes. The normalized frequency distortion distributions in T2-weighted TSE images were characterized, particularly for simulated prostate planning target volumes (PTVs). Results: Changes in rectal and bowel air location were observed, likely due to changes in bladder filling. Within the PTVs, displacement differences (mean ± stdev, range) were −0.02 ± 0.02 mm (−0.13 to 0.07 mm) for 1.0T, −0.1 ± 0.2 mm (−0.92 to 0.74 mm) for 1.5T, and −0.20 ± 0.03 mm (−0.61 to 0.38 mm) for 3.0T. Local changes of ∼1 mm at the prostate-rectal interface were observed for an extreme case at 1.5T. For end-inhale and end-exhale scans at 3.0T, 99% of the voxels had Δx differences within ±0.25mm, thus the displacement differences due to respiratory state appear negligible in the pelvis. Conclusion: Our work suggests that transient bowel/rectal gas due to bladder filling may yield non-negligible patient-specific distortion differences near the prostate/rectal interface, whereas respiration had minimal effect. A temporal patient model for patient-specific distortion corrections may be advantageous for MR-only RTP, although further investigations in larger cohorts are needed to fully characterize distortion magnitude. The submitting institution has research agreements with Philips Healthcare. Research sponsored by a Henry Ford Health System Internal Mentored Grant.« less

Comparison of the Manganese Cluster in Oxygen-Evolving Photosystem II with Distorted Cubane Manganese Compounds through X-ray Absorption Spectroscopy

PubMed Central

Cinco, Roehl M.; Rompel, Annette; Visser, Hendrik; Aromí, Guillem; Christou, George; Sauer, Kenneth; Klein, Melvin P.; Yachandra, Vittal K.

2014-01-01

X-ray absorption spectroscopy has been employed to assess the degree of similarity between the oxygen-evolving complex (OEC) in photosystem II (PS II) and a family of synthetic manganese complexes containing the distorted cubane [Mn4O3X] core (X = benzoate, acetate, methoxide, hydroxide, azide, fluoride, chloride, or bromide). These [Mn4(μ3-O)3(μ3-X)] cubanes possess C3v symmetry except for the X = benzoate species, which is slightly more distorted with only Cs symmetry. In addition, Mn4O3Cl complexes containing three or six terminal Cl ligands at three of the Mn were included in this study. The Mn K-edge X-ray absorption near edge structure (XANES) from the oxygen-ligated complexes begin to resemble general features of the PS II (S1 state) spectrum, although the second derivatives are distinct from those in PS II. The extended X-ray absorption fine structure (EXAFS) of these Mn compounds also displays superficial resemblance to that of PS II, but major differences emerge on closer examination of the phases and amplitudes. The most obvious distinction is the smaller magnitude of the Fourier transform (FT) of the PS II EXAFS compared to the FTs from the distorted cubanes. Curve fitting of the Mn EXAFS spectra verifies the known core structures of the Mn cubanes, and shows that the number of the crucial 2.7 and 3.3 Å Mn–Mn distances differs from that observed in the OEC. The EXAFS method detects small changes in the core structures as X is varied in this series, and serves to exclude the distorted cubane of C3v symmetry as a topological model for the Mn catalytic cluster of the OEC. Instead, the method shows that even more distortion of the cubane framework, altering the ratio of the Mn–Mn distances, is required to resemble the Mn cluster in PS II. PMID:11671305

Structural and magnetic properties of FeGen-/0 (n = 3-12) clusters: Mass-selected anion photoelectron spectroscopy and density functional theory calculations

NASA Astrophysics Data System (ADS)

Deng, Xiao-Jiao; Kong, Xiang-Yu; Liang, Xiaoqing; Yang, Bin; Xu, Hong-Guang; Xu, Xi-Ling; Feng, Gang; Zheng, Wei-Jun

2017-12-01

The structural, electronic, and magnetic properties of FeGen-/0 (n = 3-12) clusters were investigated by using anion photoelectron spectroscopy in combination with density functional theory calculations. For both anionic and neutral FeGen (n = 3-12) clusters with n ≤ 7, the dominant structures are exohedral. The FeGe8-/0 clusters have half-encapsulated boat-shaped structures, and the opening of the boat-shaped structure is gradually covered by the additional Ge atoms to form Gen cage from n = 9 to 11. The structures of FeGe10-/0 can be viewed as two Ge atoms symmetrically capping the opening of the boat-shaped structure of FeGe8, and those of FeGe12-/0 are distorted hexagonal prisms with the Fe atom at the center. Natural population analysis shows that there is an electron transfer from the Ge atoms to the Fe atom at n = 8-12. The total magnetic moment of FeGen-/0 and local magnetic moment of the Fe atom have not been quenched.

Extravagant Aims, Distorted Practice

ERIC Educational Resources Information Center

Porter, James

2009-01-01

In the decades after the Second World War, the British Government had a democratic, independent and locally administered education service that was recognised as crucial to the post-war political, moral and economic recovery of the country. However, since that time, the independence of schools and local communities has been increasingly usurped,…

The Influence of the Support Structure on Residual Stress and Distortion in SLM Inconel 718 Parts

NASA Astrophysics Data System (ADS)

Mishurova, Tatiana; Cabeza, Sandra; Thiede, Tobias; Nadammal, Naresh; Kromm, Arne; Klaus, Manuela; Genzel, Christoph; Haberland, Christoph; Bruno, Giovanni

2018-07-01

The effect of support structure and of removal from the base plate on the residual stress state in selective laser melted IN718 parts was studied by means of synchrotron X-ray diffraction. The residual stresses in subsurface region of two elongated prisms in as-built condition and after removal from the base plate were determined. One sample was directly built on a base plate and another one on a support structure. Also, the distortion on the top surface due to stress release was measured by contact profilometry. High tensile residual stress values were found, with pronounced stress gradient along the hatching direction. In the sample on support, stress redistribution took place after removal from the base plate, as opposed to simple stress relaxation for the sample without support. The sample on support structure showed larger distortion compared to sample without support. We conclude that the use of a support decreases stress values but stress-relieving heat treatments are still needed.

The Influence of the Support Structure on Residual Stress and Distortion in SLM Inconel 718 Parts

NASA Astrophysics Data System (ADS)

Mishurova, Tatiana; Cabeza, Sandra; Thiede, Tobias; Nadammal, Naresh; Kromm, Arne; Klaus, Manuela; Genzel, Christoph; Haberland, Christoph; Bruno, Giovanni

2018-05-01

The effect of support structure and of removal from the base plate on the residual stress state in selective laser melted IN718 parts was studied by means of synchrotron X-ray diffraction. The residual stresses in subsurface region of two elongated prisms in as-built condition and after removal from the base plate were determined. One sample was directly built on a base plate and another one on a support structure. Also, the distortion on the top surface due to stress release was measured by contact profilometry. High tensile residual stress values were found, with pronounced stress gradient along the hatching direction. In the sample on support, stress redistribution took place after removal from the base plate, as opposed to simple stress relaxation for the sample without support. The sample on support structure showed larger distortion compared to sample without support. We conclude that the use of a support decreases stress values but stress-relieving heat treatments are still needed.

GdPtPb: A noncollinear antiferromagnet with distorted kagome lattice

DOE PAGES

Manni, S.; Bud'ko, Sergey L.; Canfield, Paul C.

2017-08-24

In the spirit of searching for Gd-based, frustrated, rare earth magnets, we have found antiferomagnetism (AF) in GdPtPb, which crystallizes in the ZrNiAl-type structure that has a distorted kagome lattice of Gd triangles. Single crystals were grown and investigated using structural, magnetic, transport, and thermodynamic measurements. GdPtPb orders antiferromagnetically at 15.5 K, arguably with a planar, noncollinear structure. The high temperature magnetic susceptibility data reveal an “anti-frustration” behavior having a frustration parameter, |f| = |Θ|/T N = 0.25, which can be explained by mean field theory within a two-sublattice model. Here, the study of the magnetic phase diagram down tomore » T = 1.8K reveals a change of magnetic structure through a metamagnetic transition at around 20 kOe and the disappearance of the AF ordering near 140 kOe. In total, our work indicates that GdPtPb can serve as an example of a planar, noncollinear AF with a distorted kagome magnetic sublattice.« less

Local structure of NiPd solid solution alloys and its response to ion irradiation

DOE PAGES

Zhang, Fuxiang; Ullah, Mohammad Wali; Zhao, Shijun; ...

2018-04-27

The local structure of Ni$-$Pd solid solution alloys with compositions of Ni 80Pd 20 and Ni 50Pd 50 was investigated with anomalous X-ray diffraction, X-ray absorption and theoretical calculation/simulation. The fcc lattice is distorted for both alloys, and the Pd$-$Pd atomic pair distance is +4.4% and +1.4% larger than ideal values in Ni 80Pd 20 and Ni 50Pd 50 alloys, respectively. The corresponding atomic pair distance of Ni$-$Ni is -1.8% and -3.0% less than the ideal values. Different short-range orders in the alloys were quantitatively identified at the atomic level. In Ni 80Pd 20, Pd atoms are likely to formmore » Pd$-$Pd pairs, while Pd atoms are connected with Pd atoms in the second shell in the equiatomic solid solution alloy. Upon ion irradiation, little change of interatomic distance, but modification of chemical short-range order was observed. The number of Pd$-$Pd pairs decreases to the lowest value at 0.1 dpa, and further irradiation make it increase.« less

Local structure of NiPd solid solution alloys and its response to ion irradiation

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

Zhang, Fuxiang; Ullah, Mohammad Wali; Zhao, Shijun

The local structure of Ni$-$Pd solid solution alloys with compositions of Ni 80Pd 20 and Ni 50Pd 50 was investigated with anomalous X-ray diffraction, X-ray absorption and theoretical calculation/simulation. The fcc lattice is distorted for both alloys, and the Pd$-$Pd atomic pair distance is +4.4% and +1.4% larger than ideal values in Ni 80Pd 20 and Ni 50Pd 50 alloys, respectively. The corresponding atomic pair distance of Ni$-$Ni is -1.8% and -3.0% less than the ideal values. Different short-range orders in the alloys were quantitatively identified at the atomic level. In Ni 80Pd 20, Pd atoms are likely to formmore » Pd$-$Pd pairs, while Pd atoms are connected with Pd atoms in the second shell in the equiatomic solid solution alloy. Upon ion irradiation, little change of interatomic distance, but modification of chemical short-range order was observed. The number of Pd$-$Pd pairs decreases to the lowest value at 0.1 dpa, and further irradiation make it increase.« less

Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions

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

Gibbs, Gerald V.; Wallace, Adam F.; Downs, R. T.

2011-04-01

Electron density distributions, bond paths, Laplacian and local energy density properties have been calculated for a number of As4Sn (n = 3,4,5) thioarsenide molecular crystals. On the basis of the distributions, the intramolecular As-S and As-As interactions classify as shared bonded interactions and the intermolecular As-S, As-As and S-S interactions classify as closed-shell van der Waals bonded interactions. The bulk of the intermolecular As-S bond paths link regions of locally concentrated electron density (Lewis base regions) with aligned regions of locally depleted electron density (Lewis acid regions) on adjacent molecules. The paths are comparable with intermolecular paths reported for severalmore » other molecular crystals that link aligned Lewis base and acid regions in a key-lock fashion, interactions that classified as long range Lewis acid-base directed van der Waals interactions. As the bulk of the intermolecular As-S bond paths (~70%) link Lewis acid-base regions on adjacent molecules, it appears that molecules adopt an arrangement that maximizes the number of As-S Lewis acid-base intermolecular bonded interactions. The maximization of the number of Lewis acid-base interactions appears to be connected with the close-packed array adopted by molecules: distorted cubic close-packed arrays are adopted for alacránite, pararealgar, uzonite, realgar and β-AsS and the distorted hexagonal close-packed arrays adopted by α- and β-dimorphite. A growth mechanism is proposed for thioarsenide molecular crystals from aqueous species that maximizes the number of long range Lewis acid-base vdW As-S bonded interactions with the resulting directed bond paths structuralizing the molecules as a molecular crystal.« less

Structural, microstructural and vibrational analyses of the monoclinic tungstate BiLuWO{sub 6}

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

Ait Ahsaine, H.; Taoufyq, A.; Institut Matériaux Microélectronique et Nanosciences de Provence, IM2NP, UMR CNRS 7334, Université de Toulon, BP 20132, 83957 La Garde Cedex

2014-10-15

The bismuth lutetium tungstate phase BiLuWO{sub 6} has been prepared using a solid state route with stoichiometric mixtures of oxide precursors. The obtained polycrystalline phase has been characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Raman spectroscopy. In the first step, the crystal structure has been refined using Rietveld method: the crystal cell was resolved using monoclinic system (parameters a, b, c, β) with space group A2/m. SEM images showed the presence of large crystallites with a constant local nominal composition (BiLuW). TEM analyses showed that the actual local structure could be better representedmore » by a superlattice (a, 2b, c, β) associated with space groups P2 or P2/m. The Raman spectroscopy showed the presence of vibrational bands similar to those observed in the compounds BiREWO{sub 6} with RE=Y, Gd, Nd. However, these vibrational bands were characterized by large full width at half maximum, probably resulting from the long range Bi/Lu disorder and local WO{sub 6} octahedron distortions in the structure. - Graphical abstract: The average structure of BiLuWO{sub 6} determined from X-ray diffraction data can be represented by A2/m space group. Experimental Electron Diffraction patterns along the [0vw] zone axes of the monoclinic structure and associated simulated patterns show the existence of a monoclinic superstructure with space group P2 or P2/m. - Highlights: • A new monoclinic BiLuWO{sub 6} phase has been elaborated from solid-state reaction. • The space group of the monoclinic disordered average structure should be A2/m. • Transmission electron microscopy leads to a superlattice with P2/m space group. • Raman spectroscopy suggests existence of local disorder.« less

Rotational characterization of methyl methacrylate: Internal dynamics and structure determination

NASA Astrophysics Data System (ADS)

Herbers, Sven; Wachsmuth, Dennis; Obenchain, Daniel A.; Grabow, Jens-Uwe

2018-01-01

Rotational constants, Watson's S centrifugal distortion coefficients, and internal rotation parameters of the two most stable conformers of methyl methacrylate were retrieved from the microwave spectrum. Splittings of rotational energy levels were caused by two non equivalent methyl tops. Constraining the centrifugal distortion coefficients and internal rotation parameters to the values of the main isotopologues, the rotational constants of all single substituted 13C and 18O isotopologues were determined. From these rotational constants the substitution structures and semi-empirical zero point structures of both conformers were precisely determined.

[Locally weighted least squares estimation of DPOAE evoked by continuously sweeping primaries].

PubMed

Han, Xiaoli; Fu, Xinxing; Cui, Jie; Xiao, Ling

2013-12-01

Distortion product otoacoustic emission (DPOAE) signal can be used for diagnosis of hearing loss so that it has an important clinical value. Continuously using sweeping primaries to measure DPOAE provides an efficient tool to record DPOAE data rapidly when DPOAE is measured in a large frequency range. In this paper, locally weighted least squares estimation (LWLSE) of 2f1-f2 DPOAE is presented based on least-squares-fit (LSF) algorithm, in which DPOAE is evoked by continuously sweeping tones. In our study, we used a weighted error function as the loss function and the weighting matrixes in the local sense to obtain a smaller estimated variance. Firstly, ordinary least squares estimation of the DPOAE parameters was obtained. Then the error vectors were grouped and the different local weighting matrixes were calculated in each group. And finally, the parameters of the DPOAE signal were estimated based on least squares estimation principle using the local weighting matrixes. The simulation results showed that the estimate variance and fluctuation errors were reduced, so the method estimates DPOAE and stimuli more accurately and stably, which facilitates extraction of clearer DPOAE fine structure.

Numerical Study of Nonlinear Structures of Locally Excited Marangoni Convection in the Long-Wave Approximation

NASA Astrophysics Data System (ADS)

Wertgeim, Igor I.

2018-02-01

We investigate stationary and non-stationary solutions of nonlinear equations of the long-wave approximation for the Marangoni convection caused by a localized source of heat or a surface active impurity (surfactant) in a thin horizontal layer of a viscous incompressible fluid with a free surface. The distribution of heat or concentration flux is determined by the uniform vertical gradient of temperature or impurity concentration, distorted by the imposition of a slightly inhomogeneous heating or of surfactant, localized in the horizontal plane. The lower boundary of the layer is considered thermally insulated or impermeable, whereas the upper boundary is free and deformable. The equations obtained in the long-wave approximation are formulated in terms of the amplitudes of the temperature distribution or impurity concentration, deformation of the surface, and vorticity. For a simplification of the problem, a sequence of nonlinear equations is obtained, which in the simplest form leads to a nonlinear Schrödinger equation with a localized potential. The basic state of the system, its dependence on the parameters and stability are investigated. For stationary solutions localized in the region of the surface tension inhomogeneity, domains of parameters corresponding to different spatial patterns are delineated.

Atomic scale simulations of pyrochlore oxides with a tight-binding variable-charge model: implications for radiation tolerance.

PubMed

Sattonnay, G; Tétot, R

2014-02-05

Atomistic simulations with new interatomic potentials derived from a tight-binding variable-charge model were performed in order to investigate the lattice properties and the defect formation energies in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores. The main objective was to determine the role played by the defect stability on the radiation tolerance of these compounds. Calculations show that the titanate has a more covalent character than the zirconate. Moreover, the properties of oxygen Frenkel pairs, cation antisite defects and cation Frenkel pairs were studied. In Gd2Ti2O7 the cation antisite defect and the Ti-Frenkel pair are not stable: they evolve towards more stable defect configurations during the atomic relaxation process. This phenomenon is driven by a decrease of the Ti coordination number down to five which leads to a local atomic reorganization and strong structural distortions around the defects. These kinds of atomic rearrangements are not observed around defects in Gd2Zr2O7. Therefore, the defect stability in A2B2O7 depends on the ability of B atoms to accommodate high coordination number (higher than six seems impossible for Ti). The accumulation of structural distortions around Ti-defects due to this phenomenon could drive the Gd2Ti2O7 amorphization induced by irradiation.

Effects of compositional defects on small polaron hopping in micas.

PubMed

Rosso, Kevin M; Ilton, Eugene S

2005-06-22

Hartree-Fock calculations and electron transfer (ET) theory were used to model the effects of compositional defects on ET in the brucite-like octahedral sheet of mica. ET was modeled as an Fe(IIIII) valence interchange reaction across shared octahedral edges of the M2-M2 iron sublattice. The model entails the hopping of localized electrons and small polaron behavior. Hartree-Fock calculations indicate that substitution of F for structural OH bridges increases the reorganization energy lambda, decreases the electronic coupling matrix element V(AB), and thereby substantially decreases the hopping rate. The lambda increase arises from modification of the metal-ligand bond force constants, and the V(AB) decrease arises from reduction of superexchange interaction through anion bridges. Deprotonation of an OH bridge, consistent with a possible mechanism of maintaining charge neutrality during net oxidation, yields a net increase in the ET rate. Although substitution of Al or Mg for Fe in M1 sites distorts the structure of adjacent Fe-occupied M2 sites, the distortion has little net impact on ET rates through these M2 sites. Hence the main effect of Al or Mg substitution for Fe, should it occur in the M2 sublattice, is to block ET pathways. Collectively, these findings pave the way for larger-scale oxidation/reduction models to be constructed for realistic, compositionally diverse micas.

Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites

PubMed Central

Shi, Xiaoya; Yang, Jiong; Wu, Lijun; Salvador, James R.; Zhang, Cheng; Villaire, William L.; Haddad, Daad; Yang, Jihui; Zhu, Yimei; Li, Qiang

2015-01-01

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co4Sb12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing the Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively. PMID:26456013

Band structure engineering and thermoelectric properties of charge-compensated filled skutterudites

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

Shi, Xiaoya; Yang, Jiong; Wu, Lijun

2015-10-12

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co 4Sb 12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing themore » Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively.« less

Band Structure Engineering and Thermoelectric Properties of Charge-Compensated Filled Skutterudites

NASA Astrophysics Data System (ADS)

Shi, Xiaoya; Yang, Jiong; Wu, Lijun; Salvador, James R.; Zhang, Cheng; Villaire, William L.; Haddad, Daad; Yang, Jihui; Zhu, Yimei; Li, Qiang

2015-10-01

Thermoelectric properties of semiconductors are intimately related to their electronic band structure, which can be engineered via chemical doping. Dopant Ga in the cage-structured skutterudite Co4Sb12 substitutes Sb sites while occupying the void sites. Combining quantitative scanning transmission electron microscopy and first-principles calculations, we show that Ga dual-site occupancy breaks the symmetry of the Sb-Sb network, splits the deep triply-degenerate conduction bands, and drives them downward to the band edge. The charge-compensating nature of the dual occupancy Ga increases overall filling fraction limit. By imparting this unique band structure feature, and judiciously doping the materials by increasing the Yb content, we promote the Fermi level to a point where carriers are in energetic proximity to these features. Increased participation of these heavier bands in electronic transport leads to increased thermopower and effective mass. Further, the localized distortion from Ga/Sb substitution enhances the phonon scattering to reduce the thermal conductivity effectively.

Excitation-dependent local symmetry reversal in single host lattice Ba2A(BO3)2:Eu3+ [A = Mg and Ca] phosphors with tunable emission colours.

PubMed

Jayakiruba, S; Chandrasekaran, S Selva; Murugan, P; Lakshminarasimhan, N

2017-07-05

Eu 3+ activated phosphors are widely used as red emitters in various display devices and light emitting diodes (LEDs). The emission characteristics of Eu 3+ depend on the local site symmetry. The present study demonstrates the role of excitation-dependent local symmetry changes due to the structural reorganization on the emission colour tuning of Eu 3+ from orange-red to orange in single host lattices, Ba 2 Mg(BO 3 ) 2 and Ba 2 Ca(BO 3 ) 2 . The choice of these lattices was based on the difference in the extent of strain experienced by the oxygen atoms. The samples with Eu 3+ at Ba or Mg (Ca) sites were synthesized using the conventional high-temperature solid-state reaction method. The samples were characterized using powder XRD, 11 B MAS-NMR, FT-IR, and diffuse reflectance UV-Vis spectroscopic techniques. The room temperature photoluminescence (PL) recorded using different excitation wavelengths revealed a clear difference in the PL emission features due to symmetry reversal from non-inversion to inversion symmetry around Eu 3+ . The reorganization of highly strained oxygen atoms leads to such symmetry reversal. First-principles calculations were used to deduce the optimized structures of the two borate host lattices, and local geometries and their distortions upon Eu 3+ substitution. The outcomes of these calculations support the experimental findings.

Temporal variability of local abundance, sex ratio and activity in the Sardinian chalk hill blue butterfly

USGS Publications Warehouse

Casula, P.; Nichols, J.D.

2003-01-01

When capturing and marking of individuals is possible, the application of newly developed capture-recapture models can remove several sources of bias in the estimation of population parameters such as local abundance and sex ratio. For example, observation of distorted sex ratios in counts or captures can reflect either different abundances of the sexes or different sex-specific capture probabilities, and capture-recapture models can help distinguish between these two possibilities. Robust design models and a model selection procedure based on information-theoretic methods were applied to study the local population structure of the endemic Sardinian chalk hill blue butterfly, Polyommatus coridon gennargenti. Seasonal variations of abundance, plus daily and weather-related variations of active populations of males and females were investigated. Evidence was found of protandry and male pioneering of the breeding space. Temporary emigration probability, which describes the proportion of the population not exposed to capture (e.g. absent from the study area) during the sampling process, was estimated, differed between sexes, and was related to temperature, a factor known to influence animal activity. The correlation between temporary emigration and average daily temperature suggested interpreting temporary emigration as inactivity of animals. Robust design models were used successfully to provide a detailed description of the population structure and activity in this butterfly and are recommended for studies of local abundance and animal activity in the field.

Twin Crystal Induced near Zero Thermal Expansion in SnO2 Nanowires.

PubMed

Zhu, He; Li, Qiang; Yang, Chao; Zhang, Qinghua; Ren, Yang; Gao, Qilong; Wang, Na; Lin, Kun; Deng, Jinxia; Chen, Jun; Gu, Lin; Hong, Jiawang; Xing, Xianran

2018-06-20

Knowledge of controllable thermal expansion is a fundamental issue in the field of materials science and engineering. Direct blocking of the thermal expansions in positive thermal expansion materials is a challenging but fascinating task. Here we report a near zero thermal expansion (ZTE) of SnO 2 achieved from twin crystal nanowires, which is highly correlated to the twin boundaries. Local structural evolutions followed by pair distribution function revealed a remarkable thermal local distortion along the twin boundary. Lattice dynamics investigated by Raman scattering evidenced the hardening of phonon frequency induced by the twin crystal compressing, giving rise to the ZTE of SnO 2 nanowires. Further DFT calculation of Grüneisen parameters confirms the key role of compressive stress on ZTE. Our results provide an insight into the thermal expansion behavior regarding to twin crystal boundaries, which could be beneficial to the applications.

Behaviour of thin-walled cold-formed steel members in eccentric compression

NASA Astrophysics Data System (ADS)

Ungureanu, Viorel; Kotełko, Maria; Borkowski, Łukasz; Grudziecki, Jan

2018-01-01

Thin-walled cold-formed steel structures are usually made of members of class 4 cross-sections. Since these sections are prematurely prone to local or distortional buckling and due to the fact they do not have a real post-elastic capacity, the failure at ultimate stage of those members, either in compression or bending, always occurs by forming a local plastic mechanism. The present paper investigates the evolution of the plastic mechanisms and the possibility to use them to characterise the ultimate strength of short thin-walled cold-formed steel members subjected to eccentric compression about minor axis, particularly for members with lipped channel cross-section. Five different types of plastic mechanisms for members in compression with different eccentricities are identified and examined on the basis of FE numerical simulations. Preliminary results of experimental validation of numerical results are presented. The research is based on previous studies and some new investigations of the authors.

Novel Near-Lossless Compression Algorithm for Medical Sequence Images with Adaptive Block-Based Spatial Prediction.

PubMed

Song, Xiaoying; Huang, Qijun; Chang, Sheng; He, Jin; Wang, Hao

2016-12-01

To address the low compression efficiency of lossless compression and the low image quality of general near-lossless compression, a novel near-lossless compression algorithm based on adaptive spatial prediction is proposed for medical sequence images for possible diagnostic use in this paper. The proposed method employs adaptive block size-based spatial prediction to predict blocks directly in the spatial domain and Lossless Hadamard Transform before quantization to improve the quality of reconstructed images. The block-based prediction breaks the pixel neighborhood constraint and takes full advantage of the local spatial correlations found in medical images. The adaptive block size guarantees a more rational division of images and the improved use of the local structure. The results indicate that the proposed algorithm can efficiently compress medical images and produces a better peak signal-to-noise ratio (PSNR) under the same pre-defined distortion than other near-lossless methods.

Landauer’s formula with finite-time relaxation: Kramers’ crossover in electronic transport

DOE PAGES

Gruss, Daniel; Velizhanin, Kirill A.; Zwolak, Michael

2016-04-20

Landauer’s formula is the standard theoretical tool to examine ballistic transport in nano- and meso-scale junctions, but it necessitates that any variation of the junction with time must be slow compared to characteristic times of the system, e.g., the relaxation time of local excitations. Transport through structurally dynamic junctions is, however, increasingly of interest for sensing, harnessing fluctuations, and real-time control. Here, we calculate the steady-state current when relaxation of electrons in the reservoirs is present and demonstrate that it gives rise to three regimes of behavior: weak relaxation gives a contact-limited current; strong relaxation localizes electrons, distorting their naturalmore » dynamics and reducing the current; and in an intermediate regime the Landauer view of the system only is recovered. Lastly, we also demonstrate that a simple equation of motion emerges, which is suitable for efficiently simulating time-dependent transport.« less

Thermo-mechanical modeling of the gas-tungsten-arc (GTA) welding process

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

Duncan, D.B.

1980-01-18

A fundamental study of gas-tungsten-arc (GTA) welding was undertaken. This was initiated with a review of the GTA welding process which lead to the decision to focus experimental and analytical efforts on stationary welds on a pure material. Pure nickel was selected for the test material. Temperature, strain, and distortion measurements were made during the formation of spot welds on circular plates. Transient thermal data were obtained with thermocouples, a radiation pyrometer, and from motion pictures. Local strain was observed qualitatively from Moire interference fringe patterns. Distortion during welding was measured with displacement gages and residual distortion with a profilometer.more » Experimental measurements are compared with predictions of thermal and mechanical finite element codes.« less

The influence of maternal psychopathology on ratings of child psychiatric symptoms: an SEM analysis on cross-informant agreement.

PubMed

Müller, Jörg M; Achtergarde, Sandra; Furniss, Tilman

2011-05-01

The distorting influence of maternal depression on the ratings of child behaviour is known as the depression-distortion hypothesis. This study investigated the depression-distortion hypothesis in a clinical sample of child psychiatric preschool children and extended the depression-distortion hypothesis to maternal psychopathology-distortion hypothesis in general. Subjects were 124 children, who were referred for treatment in a Child Psychiatric Family Day Hospital for preschool children, and their parents. Children were rated on the CBCL/1.5-5 and the C-TRF/1.5-5 by their mothers, kindergarten teachers and therapists. Maternal psychopathology was assessed by self-rating with the SCL-90-R and the BDI. The appropriateness of the depression-distortion hypothesis, as well as two alternatives, the accuracy and the combinatory model, were subsequently analysed by structural equation modelling (SEM), including the ratings of all three informants. Model fit and parameter estimation supported the distortion model, suggesting that ratings of child behaviour by mothers may be biased by maternal psychopathology. Findings are discussed with regard to the existing cross-informant literature, with particular consideration of the distortion hypothesis and third person ratings of child psychopathology in preschool age.

Wave function, spectrum and effective mass of holes in 2 D quantum antiferromagnet

NASA Astrophysics Data System (ADS)

Su, Zhao-bin; Ll, Yan-min; Lai, Wu-yan; Yu, Lu

1989-12-01

A new quantum Bogoliubov-de Gennes (BdeG) formalism is developed to study the self-consistent motion of holes on an quantum antiferromagnetic (QAFM) background within the generalized t- J model. The local distortion of spin configurations and the renormalization of the hole motion due to virtual excitations of the distorted spin background are treated on an equal footing. The hole wave function and its spectrum, as well as the effective mass for a propagating hole are calculated explicitly.

Enhanced backscatter of optical beams reflected in turbulent air

NASA Astrophysics Data System (ADS)

Nelson, W.; Palastro, J. P.; Wu, C.; Davis, C. C.

2015-07-01

Optical beams propagating through air acquire phase distortions from turbulent fluctuations in the refractive index. While these distortions are usually deleterious to propagation, beams reflected in a turbulent medium can undergo a local recovery of spatial coherence and intensity enhancement referred to as enhanced backscatter (EBS). Using a combination of lab-scale experiments and simulations, we investigate the EBS of optical beams reflected from corner cubes and rough surfaces, and identify the regimes in which EBS is most distinctly observed.

Effects of EPI distortion correction pipelines on the connectome in Parkinson's Disease

NASA Astrophysics Data System (ADS)

Galvis, Justin; Mezher, Adam F.; Ragothaman, Anjanibhargavi; Villalon-Reina, Julio E.; Fletcher, P. Thomas; Thompson, Paul M.; Prasad, Gautam

2016-03-01

Echo-planar imaging (EPI) is commonly used for diffusion-weighted imaging (DWI) but is susceptible to nonlinear geometric distortions arising from inhomogeneities in the static magnetic field. These inhomogeneities can be measured and corrected using a fieldmap image acquired during the scanning process. In studies where the fieldmap image is not collected, these distortions can be corrected, to some extent, by nonlinearly registering the diffusion image to a corresponding anatomical image, either a T1- or T2-weighted image. Here we compared two EPI distortion correction pipelines, both based on nonlinear registration, which were optimized for the particular weighting of the structural image registration target. The first pipeline used a 3D nonlinear registration to a T1-weighted target, while the second pipeline used a 1D nonlinear registration to a T2-weighted target. We assessed each pipeline in its ability to characterize high-level measures of brain connectivity in Parkinson's disease (PD) in 189 individuals (58 healthy controls, 131 people with PD) from the Parkinson's Progression Markers Initiative (PPMI) dataset. We computed a structural connectome (connectivity map) for each participant using regions of interest from a cortical parcellation combined with DWI-based whole-brain tractography. We evaluated test-retest reliability of the connectome for each EPI distortion correction pipeline using a second diffusion scan acquired directly after the participants' first. Finally, we used support vector machine (SVM) classification to assess how accurately each pipeline classified PD versus healthy controls using each participants' structural connectome.

Phase Separation and d Electronic Orbitals on Cyclic Degradation in Li-Mn-O Compounds: First-Principles Multiscale Modeling and Experimental Observations.

PubMed

Kim, Duho; Lim, Jin-Myoung; Park, Min-Sik; Cho, Kyeongjae; Cho, Maenghyo

2016-07-06

A combined study involving experiments and multiscale computational approaches is conducted to propose a theoretical solution for the suppression of the Jahn-Teller distortion which causes severe cyclic degradation. As-synthesized pristine and Al-doped Mn spinel compounds are the focus to understand the mechanism of the cyclic degradation in terms of the Jahn-Teller distortion, and the electrochemical performance of the Al-doped sample shows enhanced cyclic performance compared with that of the pristine one. Considering the electronic structures of the two systems using first-principles calculations, the pristine spinel suffers entirely from the Jahn-Teller distortion by Mn(3+), indicating an anisotropic electronic structure, but the Al-doped spinel exhibits an isotropic electronic structure, which means the suppressed Jahn-Teller distortion. A multiscale phase field model in nanodomain shows that the phase separation of the pristine spinel occurs to inactive Li0Mn2O4 (i.e., fully delithiated) gradually during cycles. In contrast, the Al-doped spinel does not show phase separation to an inactive phase. This explains why the Al-doped spinel maintains the capacity of the first charge during the subsequent cycles. On the basis of the mechanistic understanding of the origins and mechanism of the suppression of the Jahn-Teller distortion, fundamental insight for making tremendous cuts in the cyclic degradation could be provided for the Li-Mn-O compounds of Li-ion batteries.

Disentangling the Mn moments on different sublattices in the half-metallic ferrimagnet Mn3?xCoxGa

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

Klaer, P.; Jenkins, C.A.; Alijani, V.

2011-05-03

Ferrimagnetic Mn{sub 3-x}Co{sub x}Ga compounds have been investigated by magnetic circular dichroism in x-ray absorption (XMCD). Compounds with x > 0.5 crystallize in the CuHg{sub 2}Ti structure. A tetragonal distortion of the cubic structure occurs for x {le} 0.5. For the cubic phase, magnetometry reveals a linearly increasing magnetization of 2x Bohr magnetons per formula unit obeying the generalized Slater-Pauling rule. XMCD confirms the ferrimagnetic character with Mn atoms occupying two different sublattices with antiparallel spin orientation and different degrees of spin localization and identifies the region 0.6 < x {le} 0.8 as most promising for a high spin polarizationmore » at the Fermi level. Individual Mn moments on inequivalent sites are compared to theoretical predictions.« less

Pressure effect on the Raman and photoluminescence spectra of Eu3+-doped Na2Ti6O13 nanorods

NASA Astrophysics Data System (ADS)

Zeng, Q. G.; Yang, G. T.; Chen, F.; Luo, J. Y.; Zhang, Z. M.; Leung, C. W.; Ding, Z. J.; Sheng, Y. Q.

2013-12-01

Eu3+-doped Na2Ti6O13 (Na2Ti6O13:Eu) nanorods with diameters of 30 nm and lengths 400 nm were synthesized by hydrothermal and heat treatment methods. Raman spectra at ambient conditions indicated a pure monoclinic phase (space group C2/m) of the nanorods. The relations between structural and optical properties of Na2Ti6O13:Eu nanorods under high pressures were obtained by photoluminescence and Raman spectra. Two structural transition points at 1.39 and 15.48 GPa were observed when the samples were pressurized. The first transition point was attributed to the crystalline structural distortion. The later transition point was the result of pressure-induced amorphization, and the high-density amorphous (HDA) phase formed after 15.48 GPa was structurally related to the monoclinic baddeleyite structured TiO2 (P21/c). However, the site symmetry of the local environment around the Eu3+ ions in Na2Ti6O13 increased with the rising pressure. These above results indicate the occurrence of short-range order for the local asymmetry around the Eu3+ ions and long-range disorder for the crystalline structure of Na2Ti6O13:Eu nanorods by applying pressure. After releasing the pressure from 22.74 GPa, the HDA phase is transformed to low-density amorphous form, which is attributed to be structurally related to the α-PbO2-type TiO2.

Mutation of the myosin converter domain alters cross-bridge elasticity

PubMed Central

Köhler, Jan; Winkler, Gerhard; Schulte, Imke; Scholz, Tim; McKenna, William; Brenner, Bernhard; Kraft, Theresia

2002-01-01

Elastic distortion of a structural element of the actomyosin complex is fundamental to the ability of myosin to generate motile forces. An elastic element allows strain to develop within the actomyosin complex (cross-bridge) before movement. Relief of this strain then drives filament sliding, or more generally, movement of a cargo. Even with the known crystal structure of the myosin head, however, the structural element of the actomyosin complex in which elastic distortion occurs remained unclear. To assign functional relevance to various structural elements of the myosin head, e.g., to identify the elastic element within the cross-bridge, we studied mechanical properties of muscle fibers from patients with familial hypertrophic cardiomyopathy with point mutations in the head domain of the β-myosin heavy chain. We found that the Arg-719 → Trp (Arg719Trp) mutation, which is located in the converter domain of the myosin head fragment, causes an increase in force generation and fiber stiffness under isometric conditions by 48–59%. Under rigor and relaxing conditions, fiber stiffness was 45–47% higher than in control fibers. Yet, kinetics of active cross-bridge cycling were unchanged. These findings, especially the increase in fiber stiffness under rigor conditions, indicate that cross-bridges with the Arg719Trp mutation are more resistant to elastic distortion. The data presented here strongly suggest that the converter domain that forms the junction between the catalytic and the light-chain-binding domain of the myosin head is not only essential for elastic distortion of the cross-bridge, but that the main elastic distortion may even occur within the converter domain itself. PMID:11904418

Distorted Carbon Nitride Structure with Substituted Benzene Moieties for Enhanced Visible Light Photocatalytic Activities.

PubMed

Kim, Hyejin; Gim, Suji; Jeon, Tae Hwa; Kim, Hyungjun; Choi, Wonyong

2017-11-22

Carbon nitride (CN) is being intensively investigated as a low-cost visible light active photocatalyst, but its practical applications are limited because of the fast charge pair recombination and low visible light absorption. Here, we introduce a new strategy for enhancing its visible light photocatalytic activity by designing the CN structure in which the nitrogen of tertiary amine is substituted with a benzene molecule connected by three heptazine rings. The intramolecular benzene doping induced the structural changes from planar symmetric structure to distorted geometry, which could be predicted by density functional theory calculation. This structural distortion facilitated the spatial separation of photogenerated charge pairs and retarded charge recombination via exciton dissociation. Such unique properties of the benzene-incorporated CN were confirmed by the photoluminescence (PL) and photoelectrochemical analyses. The optimal loading of benzene doping reduced the PL of the conjugated ring system (π → π* transition) but enhanced the PL of the forbidden n → π* transition at the nitrogen atoms with lone pair electrons due to the distortion from the planar geometry. The photoelectrode of benzene-doped CN exhibited higher photocurrent and lower charge transfer resistance than bare CN electrode, indicating that the photogenerated charge pairs are more efficiently separated. As a result, the benzene-doped CN markedly increased the photocatalytic activity for the degradation of various organic pollutants and that for H 2 O 2 production (via O 2 reduction). This study proposes a simple strategy for chemical structural modification of carbon nitride to boost the visible light photocatalytic activity.

Evidence of Cholesterol Accumulated in High Curvature Regions: Implication ot the Curvature Elastic Energy for Lipid Mixtures

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

Wang,W.; Yang, L.; Huang, H.

2007-01-01

Recent experiments suggested that cholesterol and other lipid components of high negative spontaneous curvature facilitate membrane fusion. This is taken as evidence supporting the stalk-pore model of membrane fusion in which the lipid bilayers go through intermediate structures of high curvature. How do the high-curvature lipid components lower the free energy of the curved structure? Do the high-curvature lipid components modify the average spontaneous curvature of the relevant monolayer, thereby facilitate its bending, or do the lipid components redistribute in the curved structure so as to lower the free energy? This question is fundamental to the curvature elastic energy formore » lipid mixtures. Here we investigate the lipid distribution in a monolayer of a binary lipid mixture before and after bending, or more precisely in the lamellar, hexagonal, and distorted hexagonal phases. The lipid mixture is composed of 2:1 ratio of brominated di18:0PC and cholesterol. Using a newly developed procedure for the multiwavelength anomalous diffraction method, we are able to isolate the bromine distribution and reconstruct the electron density distribution of the lipid mixture in the three phases. We found that the lipid distribution is homogenous and uniform in the lamellar and hexagonal phases. But in the distorted hexagonal phase, the lipid monolayer has nonuniform curvature, and cholesterol almost entirely concentrates in the high curvature region. This finding demonstrates that the association energies between lipid molecules vary with the curvature of membrane. Thus, lipid components in a mixture may redistribute under conditions of nonuniform curvature, such as in the stalk structure. In such cases, the spontaneous curvature depends on the local lipid composition and the free energy minimum is determined by lipid distribution as well as curvature.« less

Delayed plastic relaxation limit in SiGe islands grown by Ge diffusion from a local source

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

Vanacore, G. M.; Zani, M.; Tagliaferri, A., E-mail: alberto.tagliaferri@polimi.it

2015-03-14

The hetero-epitaxial strain relaxation in nano-scale systems plays a fundamental role in shaping their properties. Here, the elastic and plastic relaxation of self-assembled SiGe islands grown by surface-thermal-diffusion from a local Ge solid source on Si(100) are studied by atomic force and transmission electron microscopies, enabling the simultaneous investigation of the strain relaxation in different dynamical regimes. Islands grown by this technique remain dislocation-free and preserve a structural coherence with the substrate for a base width as large as 350 nm. The results indicate that a delay of the plastic relaxation is promoted by an enhanced Si-Ge intermixing, induced by themore » surface-thermal-diffusion, which takes place already in the SiGe overlayer before the formation of a critical nucleus. The local entropy of mixing dominates, leading the system toward a thermodynamic equilibrium, where non-dislocated, shallow islands with a low residual stress are energetically stable. These findings elucidate the role of the interface dynamics in modulating the lattice distortion at the nano-scale, and highlight the potential use of our growth strategy to create composition and strain-controlled nano-structures for new-generation devices.« less

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5-6-7 Carbon Rings with Distorted Dirac Cones.

PubMed

Wang, Zhenhai; Zhou, Xiang-Feng; Zhang, Xiaoming; Zhu, Qiang; Dong, Huafeng; Zhao, Mingwen; Oganov, Artem R

2015-09-09

Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene [fæ'græfi:n], standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is lower in energy than most of the predicted 2D carbon allotropes due to its sp(2)-binding features and density of atomic packing comparable to graphene. More interestingly, the electronic structure of phagraphene has distorted Dirac cones. The direction-dependent cones are further proved to be robust against external strain with tunable Fermi velocities.

Doping effects on structural and magnetic properties of Heusler alloys Fe2Cr1-xCoxSi

NASA Astrophysics Data System (ADS)

Liu, Yifan; Ren, Lizhu; Zheng, Yuhong; He, Shikun; Liu, Yang; Yang, Ping; Yang, Hyunsoo; Teo, Kie Leong

2018-05-01

In this work, 30nm Fe2Cr1-xCoxSi (FCCS) magnetic films were deposited on Cr buffered MgO (100) substrates by sputtering. Fe2Cr0.5Co0.5Si exhibits the largest magnetization and optimal ordered L21 cubic structure at in-situ annealing temperature (Tia) of 450°C. The Co composition dependence of crystalline structures, surface morphology, defects, lattice distortions and their correlation with the magnetic properties are analyzed in detail. The Co-doped samples show in-plane M-H loops with magnetic squareness ratio of 1 and increasing anisotropy energy density with Co composition. Appropriate Co doping composition promotes L21 phase but higher Co composition converts L21 to B2 phase. Doping effect and lattice mismatch both are proved to increase the defect density. In addition, distortions of the FCCS lattice are found to be approximately linear with Co composition. The largest lattice distortion (c/a) is 0.969 for Fe2Cr0.25Co0.75Si and the smallest is 0.983 for Fe2CrSi. Our analyses suggest that these tetragonal distortions mainly induced by an elastic stress from Cr buffer account for the large in-plane anisotropy energy. This work paves the way for further tailoring the magnetic and structural properties of quaternary Heusler alloys.

First-Principles Study of the Jahn-Teller Distortion in the Ti1-XVXH2 and Zr1-XNbxH2 Alloys

NASA Astrophysics Data System (ADS)

Quijano, Ramiro; de Coss, Romeo; Singh, David

2008-03-01

The transition metal dihydrides TiH2 and ZrH2 present the fluorite structure (CaF2) at high temperature but undergoes a tetragonal distortion with c/a<1 at low temperature. Electronic band structure calculations have shown that TiH2 and ZrH2 in the cubic phase display a very flat band at the Fermi level. Thus the low temperature tetragonal distortion has been associated to a Jahn-Teller effect. In order to understand the role of band filling in controlling the structural instability of the transition metal dihydrides, we have performed a first-principles total energy study of the Ti1-XVxH2 and Zr1-xNbxH2 alloys. The calculations were performed using FP-LAPW method within the (DFT) and we use the GGA for exchange correlation functional energy. The critical concentration for which the Jahn-Teller effect is suppressed, was determined from the evolution of the tetragonal-cubic energy barrier. We discuss the electronic mechanism of the structural-instability, in terms of the band filling. From the obtained results we conclude that the tetragonal distortion in TiH2 and ZrH2 is not produced only by a Jahn-Teller Effect. This research was supported by Consejo Nacional de Ciencia y Tecnolog'ia (Conacyt) under Grant No. 43830-F.

Advances in the REDCAT software package

PubMed Central

2013-01-01

Background Residual Dipolar Couplings (RDCs) have emerged in the past two decades as an informative source of experimental restraints for the study of structure and dynamics of biological macromolecules and complexes. The REDCAT software package was previously introduced for the analysis of molecular structures using RDC data. Here we report additional features that have been included in this software package in order to expand the scope of its analyses. We first discuss the features that enhance REDCATs user-friendly nature, such as the integration of a number of analyses into one single operation and enabling convenient examination of a structural ensemble in order to identify the most suitable structure. We then describe the new features which expand the scope of RDC analyses, performing exercises that utilize both synthetic and experimental data to illustrate and evaluate different features with regard to structure refinement and structure validation. Results We establish the seamless interaction that takes place between REDCAT, VMD, and Xplor-NIH in demonstrations that utilize our newly developed REDCAT-VMD and XplorGUI interfaces. These modules enable visualization of RDC analysis results on the molecular structure displayed in VMD and refinement of structures with Xplor-NIH, respectively. We also highlight REDCAT’s Error-Analysis feature in reporting the localized fitness of a structure to RDC data, which provides a more effective means of recognizing local structural anomalies. This allows for structurally sound regions of a molecule to be identified, and for any refinement efforts to be focused solely on locally distorted regions. Conclusions The newly engineered REDCAT software package, which is available for download via the WWW from http://ifestos.cse.sc.edu, has been developed in the Object Oriented C++ environment. Our most recent enhancements to REDCAT serve to provide a more complete RDC analysis suite, while also accommodating a more user-friendly experience, and will be of great interest to the community of researchers and developers since it hides the complications of software development. PMID:24098943

The Generation of Harmonic Distortion and Distortion Products in a Computational Model of the Cochlea

NASA Astrophysics Data System (ADS)

Meaud, Julien; Li, Yizeng; Grosh, Karl

2011-11-01

It is generally agreed that the nonlinear response of the cochlea is due to the forward transduction of the outer hair cell (OHC) hair bundle (HB) and subsequent alteration of the active force applied to the cochlear structures, including the basilar membrane (BM). A mechanical-acoustical-electrical model of the cochlea with three-dimensional fluid representation, and feedback from OHC somatic motility coupled to nonlinear HB mechanotransduction is used to predict nonlinear distortion of the BM response to acoustic stimulus. An efficient alternating frequency time scheme is implemented to solve for the nonlinear stationary dynamics of the cochlea. The model is used to predict the location of maximum generation of nonlinear distortion during pure tone and two-tone stimulation as well as the propagation of the distortion components on the BM.

Determining the 3-D structure and motion of objects using a scanning laser range sensor

NASA Technical Reports Server (NTRS)

Nandhakumar, N.; Smith, Philip W.

1993-01-01

In order for the EVAHR robot to autonomously track and grasp objects, its vision system must be able to determine the 3-D structure and motion of an object from a sequence of sensory images. This task is accomplished by the use of a laser radar range sensor which provides dense range maps of the scene. Unfortunately, the currently available laser radar range cameras use a sequential scanning approach which complicates image analysis. Although many algorithms have been developed for recognizing objects from range images, none are suited for use with single beam, scanning, time-of-flight sensors because all previous algorithms assume instantaneous acquisition of the entire image. This assumption is invalid since the EVAHR robot is equipped with a sequential scanning laser range sensor. If an object is moving while being imaged by the device, the apparent structure of the object can be significantly distorted due to the significant non-zero delay time between sampling each image pixel. If an estimate of the motion of the object can be determined, this distortion can be eliminated; but, this leads to the motion-structure paradox - most existing algorithms for 3-D motion estimation use the structure of objects to parameterize their motions. The goal of this research is to design a rigid-body motion recovery technique which overcomes this limitation. The method being developed is an iterative, linear, feature-based approach which uses the non-zero image acquisition time constraint to accurately recover the motion parameters from the distorted structure of the 3-D range maps. Once the motion parameters are determined, the structural distortion in the range images is corrected.

Local distortions and reduction in T/sub c/ in the ceramic superconductor La/sub 1. 8/Sr/sub 0. 2/Cu/sub 1-//sub x/Ag/sub x/O/sub 4/

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

Muraleedharan, K.; Rambabu, D.

1987-12-01

Substitution of Ag for Cu in the high-T/sub c/ ceramic superconductor La/sub 1.8/Sr/sub 0.2/CuO/sub 4/ has been found to reduce T/sub c/. The infrared absorption spectra of these superconducting systems show that the vibrational mode, which disappears at xapprox.0.15 for La/sub 2-//sub x/Sr/sub x/CuO/sub 4/ appears at a reduced frequency in the Ag-substituted systems. It is argued that the local distortions around the Ag sites result in both the reduction of T/sub c/ as well as the appearance of the absorption peak at 630 cm/sup -1/.

The Evolution of Modulated Wavetrains Into Turbulent Spots

NASA Technical Reports Server (NTRS)

Gaster, M.

2007-01-01

Experiment are being carried out to study the process by which th almost periodic disturbance waves generated naturally by the freestream evolve into turbulence. The boundary layer on a flat plate has been used for this study. The novelty of the approach is in the form of artificial excitation that is used. In this work the flow is excited artificially by deterministic white noise. The weak T-S wave created develops down stream, becomes nonlinear and blows up locally onto a highly distorted flow. These large local distortions of the mean flow allow very high frequency disturbances to grow and form into small turbulent spots. The spots arise from the excitation, and if the same noise sequence is repeated a spot will form at the same position and time instant relative to the excitation.

Real-Time Multi-Target Localization from Unmanned Aerial Vehicles

PubMed Central

Wang, Xuan; Liu, Jinghong; Zhou, Qianfei

2016-01-01

In order to improve the reconnaissance efficiency of unmanned aerial vehicle (UAV) electro-optical stabilized imaging systems, a real-time multi-target localization scheme based on an UAV electro-optical stabilized imaging system is proposed. First, a target location model is studied. Then, the geodetic coordinates of multi-targets are calculated using the homogeneous coordinate transformation. On the basis of this, two methods which can improve the accuracy of the multi-target localization are proposed: (1) the real-time zoom lens distortion correction method; (2) a recursive least squares (RLS) filtering method based on UAV dead reckoning. The multi-target localization error model is established using Monte Carlo theory. In an actual flight, the UAV flight altitude is 1140 m. The multi-target localization results are within the range of allowable error. After we use a lens distortion correction method in a single image, the circular error probability (CEP) of the multi-target localization is reduced by 7%, and 50 targets can be located at the same time. The RLS algorithm can adaptively estimate the location data based on multiple images. Compared with multi-target localization based on a single image, CEP of the multi-target localization using RLS is reduced by 25%. The proposed method can be implemented on a small circuit board to operate in real time. This research is expected to significantly benefit small UAVs which need multi-target geo-location functions. PMID:28029145

Real-Time Multi-Target Localization from Unmanned Aerial Vehicles.

PubMed

Wang, Xuan; Liu, Jinghong; Zhou, Qianfei

2016-12-25

In order to improve the reconnaissance efficiency of unmanned aerial vehicle (UAV) electro-optical stabilized imaging systems, a real-time multi-target localization scheme based on an UAV electro-optical stabilized imaging system is proposed. First, a target location model is studied. Then, the geodetic coordinates of multi-targets are calculated using the homogeneous coordinate transformation. On the basis of this, two methods which can improve the accuracy of the multi-target localization are proposed: (1) the real-time zoom lens distortion correction method; (2) a recursive least squares (RLS) filtering method based on UAV dead reckoning. The multi-target localization error model is established using Monte Carlo theory. In an actual flight, the UAV flight altitude is 1140 m. The multi-target localization results are within the range of allowable error. After we use a lens distortion correction method in a single image, the circular error probability (CEP) of the multi-target localization is reduced by 7%, and 50 targets can be located at the same time. The RLS algorithm can adaptively estimate the location data based on multiple images. Compared with multi-target localization based on a single image, CEP of the multi-target localization using RLS is reduced by 25%. The proposed method can be implemented on a small circuit board to operate in real time. This research is expected to significantly benefit small UAVs which need multi-target geo-location functions.

Not a Copernican observer: biased peculiar velocity statistics in the local Universe

NASA Astrophysics Data System (ADS)

Hellwing, Wojciech A.; Nusser, Adi; Feix, Martin; Bilicki, Maciej

2017-05-01

We assess the effect of the local large-scale structure on the estimation of two-point statistics of the observed radial peculiar velocities of galaxies. A large N-body simulation is used to examine these statistics from the perspective of random observers as well as 'Local Group-like' observers conditioned to reside in an environment resembling the observed Universe within 20 Mpc. The local environment systematically distorts the shape and amplitude of velocity statistics with respect to ensemble-averaged measurements made by a Copernican (random) observer. The Virgo cluster has the most significant impact, introducing large systematic deviations in all the statistics. For a simple 'top-hat' selection function, an idealized survey extending to ˜160 h-1 Mpc or deeper is needed to completely mitigate the effects of the local environment. Using shallower catalogues leads to systematic deviations of the order of 50-200 per cent depending on the scale considered. For a flat redshift distribution similar to the one of the CosmicFlows-3 survey, the deviations are even more prominent in both the shape and amplitude at all separations considered (≲100 h-1 Mpc). Conclusions based on statistics calculated without taking into account the impact of the local environment should be revisited.

Distorted allotropes of bi-benzene: vibronic interactions and electronic excitations

NASA Astrophysics Data System (ADS)

Krasnenko, V.; Boltrushko, V.; Hizhnyakov, V.

2017-05-01

Bi-benzene - chemically bound two benzene molecules in stuck position is studied both analytically and numerically. There are several allotropes of bi-benzene having different geometry. The reason of the existence of sundry distorted structures is the pseudo-Jahn-Teller effect. The parameters of vibronic couplings causing distortions are found. For the calculation of these parameters both, the vibronic coupling of carbon atoms in different C6 rings and the vibronic coupling in the rings are considered. The contribution of the distortion of C6-planes to the latter coupling is also found. The energies of all the electronic states of π-electrons in all bi-benzene allotropes are determined by using the calculated vibronic interaction parameters.

Constraints on gravitino decay and the scale of inflation using CMB spectral distortions

NASA Astrophysics Data System (ADS)

Dimastrogiovanni, Emanuela; Krauss, Lawrence M.; Chluba, Jens

2016-07-01

If local supersymmetry is the correct extension of the standard model of particle physics, then following inflation the early Universe would have been populated by gravitinos produced from scatterings in the hot plasma during reheating. Their abundance is directly related to the magnitude of the reheating temperature. The gravitino lifetime is fixed as a function of its mass, and for gravitinos with lifetimes longer than the age of the Universe at redshift z ≃2 ×1 06 (or roughly 6 ×1 06 s ), decay products can produce spectral distortion of the cosmic microwave background. Currently available COBE/FIRAS limits on spectral distortion can, in certain cases, already be competitive with respect to cosmological constraints from primordial nucleosynthesis for some gravitino decay scenarios. We show how the sensitivity limits on μ and y distortions that can be reached with current technology will improve constraints and possibly rule out a significant portion of the parameter space for gravitino masses and inflation reheating temperatures.

Observation of distorted Maxwell-Boltzmann distribution of epithermal ions in LHD

NASA Astrophysics Data System (ADS)

Ida, K.; Kobayashi, T.; Yoshinuma, M.; Akiyama, T.; Tokuzawa, T.; Tsuchiya, H.; Itoh, K.; LHD Experiment Group

2017-12-01

A distorted Maxwell-Boltzmann distribution of epithermal ions is observed associated with the collapse of energetic ions triggered by the tongue shaped deformation. The tongue shaped deformation is characterized by the plasma displacement localized in the toroidal, poloidal, and radial directions at the non-rational magnetic flux surface in toroidal plasma. Moment analysis of the ion velocity distribution measured with charge exchange spectroscopy is studied in order to investigate the impact of tongue event on ion distribution. A clear non-zero skewness (3rd moment) and kurtosis (4th moment -3) of ion velocity distribution in the epithermal region (within three times of thermal velocity) is observed after the tongue event. This observation indicates the clear evidence of the distortion of ion velocity distribution from Maxwell-Boltzmann distribution. This distortion from Maxwell-Boltzmann distribution is observed in one-third of plasma minor radius region near the plasma edge and disappears in the ion-ion collision time scale.

Repair of distortion-induced fatigue damage in bridge no. 135-87 (043SB and 044NB) using newly-developed strengthening schemes : summary.

DOT National Transportation Integrated Search

2016-08-01

A steel girder twin bridge structure located near Park City, Kansas, has experienced : extensive distortion-induced fatigue cracking in its web-gap regions. Due to : the bridges skewed, staggered configuration, the majority of these cracks have : ...

Correcting for static shift of magnetotelluric data with airborne electromagnetic measurements: a case study from Rathlin Basin, Northern Ireland

NASA Astrophysics Data System (ADS)

Delhaye, Robert; Rath, Volker; Jones, Alan G.; Muller, Mark R.; Reay, Derek

2017-05-01

Galvanic distortions of magnetotelluric (MT) data, such as the static-shift effect, are a known problem that can lead to incorrect estimation of resistivities and erroneous modelling of geometries with resulting misinterpretation of subsurface electrical resistivity structure. A wide variety of approaches have been proposed to account for these galvanic distortions, some depending on the target area, with varying degrees of success. The natural laboratory for our study is a hydraulically permeable volume of conductive sediment at depth, the internal resistivity structure of which can be used to estimate reservoir viability for geothermal purposes; however, static-shift correction is required in order to ensure robust and precise modelling accuracy.We present here a possible method to employ frequency-domain electromagnetic data in order to correct static-shift effects, illustrated by a case study from Northern Ireland. In our survey area, airborne frequency domain electromagnetic (FDEM) data are regionally available with high spatial density. The spatial distributions of the derived static-shift corrections are analysed and applied to the uncorrected MT data prior to inversion. Two comparative inversion models are derived, one with and one without static-shift corrections, with instructive results. As expected from the one-dimensional analogy of static-shift correction, at shallow model depths, where the structure is controlled by a single local MT site, the correction of static-shift effects leads to vertical scaling of resistivity-thickness products in the model, with the corrected model showing improved correlation to existing borehole wireline resistivity data. In turn, as these vertical scalings are effectively independent of adjacent sites, lateral resistivity distributions are also affected, with up to half a decade of resistivity variation between the models estimated at depths down to 2000 m. Simple estimation of differences in bulk porosity, derived using Archie's Law, between the two models reinforces our conclusion that the suborder of magnitude resistivity contrasts induced by the correction of static shifts correspond to similar contrasts in estimated porosities, and hence, for purposes of reservoir investigation or similar cases requiring accurate absolute resistivity estimates, galvanic distortion correction, especially static-shift correction, is essential.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

DOE PAGES

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong; ...

2018-04-15

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Multimode Jahn-Teller effect in bulk systems: A case of the N V0 center in diamond

NASA Astrophysics Data System (ADS)

Zhang, Jianhua; Wang, Cai-Zhuang; Zhu, Zizhong; Liu, Qing Huo; Ho, Kai-Ming

2018-04-01

The multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (N V0 ) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the N V0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the N V0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, and it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the N V0 center.

Multimode Jahn-Teller effect in bulk systems: A case of the N V 0 center in diamond

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

Zhang, Jianhua; Wang, Cai -Zhuang; Zhu, Zizhong

Here, the multimode Jahn-Teller (JT) effect in a bulk system of a neutral nitrogen-vacancy (NV 0) center in diamond is investigated via first-principles density-functional-theory calculations and the intrinsic distortion path (IDP) method. The adiabatic potential energy surface of the electronic ground state of the NV 0 center is calculated based on the local spin-density approximation. Our calculations confirm the presence of the dynamic Jahn-Teller effect in the ground 2E state of the NV 0 center. Within the harmonic approximation, the IDP method provides the reactive path of JT distortion from unstable high-symmetry geometry to stable low-symmetry energy minimum geometry, andmore » it describes the active normal modes participating in the distortion. We find that there is more than one vibrational mode contributing to the distortion, and their contributions change along the IDP. Several vibrational modes with large contributions to JT distortion, especially those modes close to 44 meV, are clearly observed as the phonon sideband in photoluminescence spectra in a series of experiments, indicating that the dynamic Jahn-Teller effect plays an important role in the optical transition of the NV 0 center.« less

Expanded polyglutamine embedded in the endoplasmic reticulum causes membrane distortion and coincides with Bax insertion

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

Ueda, Masashi; Li, Shimo; Itoh, Masanori

The endoplasmic reticulum (ER) is important in various cellular functions, such as secretary and membrane protein biosynthesis, lipid synthesis, and calcium storage. ER stress, including membrane distortion, is associated with many diseases such as Huntington's disease. In particular, nuclear envelope distortion is related to neuronal cell death associated with polyglutamine. However, the mechanism by which polyglutamine causes ER membrane distortion remains unclear. We used electron microscopy, fluorescence protease protection assay, and alkaline treatment to analyze the localization of polyglutamine in cells. We characterized polyglutamine embedded in the ER membrane and noted an effect on morphology, including the dilation of ERmore » luminal space and elongation of ER-mitochondria contact sites, in addition to the distortion of the nuclear envelope. The polyglutamine embedded in the ER membrane was observed at the same time as Bax insertion. These results demonstrated that the ER membrane may be a target of polyglutamine, which triggers cell death through Bax. -- Highlights: •We characterized polyglutamine embedded in the ER membrane. •The polyglutamine embedded in the ER membrane was observed at the same time as Bax insertion. •The ER membrane may be a target of polyglutamine, which triggers cell death.« less

SU-G-JeP2-06: Dosimetric and Workflow Evaluation of First Commercial Synthetic CT Software for Clinical Use in Pelvis

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

Tyagi, N; Zhang, J; Happersett, L

2016-06-15

Purpose: evaluate a commercial synthetic CT (syn-CT) software for use in prostate radiotherapy Methods: Twenty prostate patients underwent CT and MR simulation scans in treatment position on a 3T Philips scanner. The MR protocol consisted of a T2w turbo spin-echo for soft tissue contrast, a 2D balanced-fast field echo (b-FFE) for fiducial identification, a dual-echo 3D FFE B0 map for distortion analysis and a 3D mDIXON FFE sequence to generate syn-CT. Two echoes are acquired during mDIXON scan, allowing water, fat, and in-phase images to be derived using the frequency shift of the fat and water protons. Tissues were classifiedmore » as: air, adipose, water, trabecular/spongy bone and compact/cortical bone and assigned specific bulk HU values. Bone structures are segmented based on a pelvis bone atlas. Accuracy of syn-CT for patient treatment planning was analyzed by transferring the original plan and structures from the CT to syn-CT via rigid registration and recalculating dose. In addition, new IMRT plans were generated on the syn-CT using structures contoured on MR and transferred to the syn-CT. Accuracy of fiducial-based localization at the treatment machine performed using syn-CT or DRRs generated from syn-CT was assessed by comparing to orthogonal kV radiographs or CBCT. Results: Dosimetric comparison between CT and syn-CT was within 0.5% for all structures. The de-novo optimized plans generated on the syn-CT met our institutional clinical objectives for target and normal structures. Patient-induced susceptibility distortion based on B0 maps was within 1mm and 0.4 mm in the body and prostate. The rectal and bladder outlines on the syn-CT were deemed sufficient for assessing rectal and bladder filling on the CBCT at the time of treatment. CBCT localization showed a median error of < ±1 mm in LR, AP and SI direction. Conclusion: MRI derived syn-CT can be used clinically in MR-alone planning and treatment process for prostate. Drs. Deasy, Hunt and Tyagi have Master research agreement with Philips healthcare.« less

``Smart'' baroreception along the aortic arch, with reference to essential hypertension

NASA Astrophysics Data System (ADS)

Kember, G. C.; Zamir, M.; Armour, J. A.

2004-11-01

Beat-to-beat regulation of heart rate is dependent upon sensing of local stretching or local “disortion” by aortic baroreceptors. Distortions of the aortic wall are due mainly to left ventricular output and to reflected waves arising from the arterial tree. Distortions are generally believed to be useful in cardiac control since stretch receptors or aortic baroreceptors embedded in the adventitia of the aortic wall, transduce the distortions to cardiovascular neural reflex pathways responsible for beat-to-beat regulation of heart rate. Aortic neuroanatomy studies have also found a continuous strip of mechanosensory neurites spread along the aortic inner arch. Although their purpose is now unknown, such a combined sensing capacity would allow measurement of the space and time dependence of inner arch wall distortions due, among other things, to traveling waves associated with pulsatile flow in an elastic tube. We call this sensing capability-“smart baroreception.” In this paper we use an arterial tree model to show that the cumulative effects of wave reflections, from many sites far downstream, have a surprisingly pronounced effect on the pressure distribution in the root segment of the tree. By this mechanism global hemodynamics can be focused by wave reflections back to the aortic arch, where they can rapidly impact cardiac control via smart baroreception. Such sensing is likely important to maintain efficient heart function. However, alterations in the arterial tree due to aging and other natural processes can lead in such a system to altered cardiac control and essential hypertension.

SMALL-SCALE ANISOTROPIES OF COSMIC RAYS FROM RELATIVE DIFFUSION

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

Ahlers, Markus; Mertsch, Philipp

2015-12-10

The arrival directions of multi-TeV cosmic rays show significant anisotropies at small angular scales. It has been argued that this small-scale structure can naturally arise from cosmic ray scattering in local turbulent magnetic fields that distort a global dipole anisotropy set by diffusion. We study this effect in terms of the power spectrum of cosmic ray arrival directions and show that the strength of small-scale anisotropies is related to properties of relative diffusion. We provide a formalism for how these power spectra can be inferred from simulations and motivate a simple analytic extension of the ensemble-averaged diffusion equation that canmore » account for the effect.« less

A cost-effective strategy for nonoscillatory convection without clipping

NASA Technical Reports Server (NTRS)

Leonard, B. P.; Niknafs, H. S.

1990-01-01

Clipping of narrow extrema and distortion of smooth profiles is a well known problem associated with so-called high resolution nonoscillatory convection schemes. A strategy is presented for accurately simulating highly convective flows containing discontinuities such as density fronts or shock waves, without distorting smooth profiles or clipping narrow local extrema. The convection algorithm is based on non-artificially diffusive third-order upwinding in smooth regions, with automatic adaptive stencil expansion to (in principle, arbitrarily) higher order upwinding locally, in regions of rapidly changing gradients. This is highly cost effective because the wider stencil is used only where needed-in isolated narrow regions. A recently developed universal limiter assures sharp monotonic resolution of discontinuities without introducing artificial diffusion or numerical compression. An adaptive discriminator is constructed to distinguish between spurious overshoots and physical peaks; this automatically relaxes the limiter near local turning points, thereby avoiding loss of resolution in narrow extrema. Examples are given for one-dimensional pure convection of scalar profiles at constant velocity.

Effect of embedded printed circuit board (PCB) sensors on the mechanical behavior of glass fiber-reinforced polymer (GFRP) structures

NASA Astrophysics Data System (ADS)

Javdanitehran, M.; Hoffmann, R.; Groh, J.; Vossiek, M.; Ziegmann, G.

2016-06-01

The embedding of dielectric chipless sensors for cure monitoring into fiber-reinforced thermosets allows for monitoring and controlling the curing process and consequently higher quality in production. The embedded sensors remain after the processing in the structure. This affects the integrity of the composite structure locally. In order to investigate these effects on the mechanical behavior of the glass fiber-reinforced polymer (GFRP), sensors made on special low loss substrates are integrated into laminates with different lay-ups and thicknesses using vacuum assisted resin transfer molding (VARTM) method. In a parametric study the size of the sensor is varied to observe its influence on the strength and the stiffness of the laminates according to its lay-up and thickness. The size and orientation of the resin rich areas near sensors as well as the distortion in load bearing area as the consequences of the introduction of the sensors are investigated in conjunction with the strength of the structure. An empirical model is proposed by the authors which involves the previously mentioned factors and is used as a rapid tool for the prediction of the changes in bending and tensile strength of simple structures with embedded sensors. The methodology for model’s calibration as well as the validation of the model against the experimental data of different laminates with distinct lay-ups and thicknesses are presented in this work. Mechanical tests under tensile and bending loading indicate that the reduction of the structure’s strength due to sensor integration can be attributed to the size and the orientation of rich resin zones and depends over and above on the size of distorted load bearing area. Depending on the sensor’s elastic modulus the stiffness of the structure may vary through the introduction of a sensor.

Topological magnetic phase in LaMnO3 (111) bilayer

NASA Astrophysics Data System (ADS)

Weng, Yakui; Huang, Xin; Yao, Yugui; Dong, Shuai

2015-11-01

Candidates for correlated topological insulators, originated from the spin-orbit coupling as well as the Hubbard-type correlation, are expected in the (111) bilayer of perovskite-structural transition-metal oxides. Based on the first-principles calculation and tight-binding model, the electronic structure of a LaMnO3 (111) bilayer sandwiched in LaScO3 barriers has been investigated. For the ideal undistorted perovskite structure, the Fermi energy of LaMnO3 (111) bilayer just stays at the Dirac point, rendering a semimetal (graphenelike) which is also a half metal [different from graphene or the previously studied LaNiO3 (111) bilayer]. The Dirac cone can be opened by the spin-orbit coupling, giving rise to nontrivial topological bands corresponding to the (quantized) anomalous Hall effect. For the realistic orthorhombic distorted lattice, the Dirac point moves with increasing Hubbard repulsion (or equivalent Jahn-Teller distortion). Finally, a Mott gap opens, establishing a phase boundary between the Mott insulator and topological magnetic insulator. Our calculation finds that the gap opened by spin-orbit coupling is much smaller in the orthorhombic distorted lattice (˜1.7 meV) than the undistorted one (˜11 meV). Therefore, to suppress the lattice distortion can be helpful to enhance the robustness of the topological phase in perovskite (111) bilayers.

Investigations of the optical and EPR data and local structure for the trigonal tetrahedral Co2+ centers in LiGa5O8: Co2+ crystal

NASA Astrophysics Data System (ADS)

He, Jian; Liao, Bi-Tao; Mei, Yang; Liu, Hong-Gang; Zheng, Wen-Chen

2018-01-01

In this paper, we calculate uniformly the optical and EPR data for Co2+ ion at the trigonal tetrahedral Ga3+ site in LiGa5O8 crystal from the complete diagonalization (of energy matrix) method founded on the two-spin-orbit-parameter model, where the contributions to the spectroscopic data from both the spin-orbit parameter of dn ion (in the classical crystal field theory) and that of ligand ions are contained. The calculated ten spectroscopic data (seven optical bands and three spin-Hamiltonian parameters g//, g⊥ and D) with only four adjustable parameters are in good agreement with the available observed values. Compared with the host (GaO4)5- cluster, the great angular distortion and hence the great trigonal distortion of (CoO4)6- impurity center obtained from the calculations are referred to the large charge and size mismatch substitution. This explains reasonably the observed great g-anisotropy Δg (= g// - g⊥) and zero-field splitting D for the (CoO4)6- cluster in LiGa5O8: Co2+ crystal.

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

Lawler, Keith V.; Childs, Bradley C.; Mast, Daniel S.

The molecular and electronic structures for the Group 7b heptoxides were investigated by computational methods as both isolated molecules and in the solid-state. The metal-oxygen-metal bending angle of the single molecule increased with increasing atomic number, with Re 2O 7 preferring a linear structure. Natural bond orbital and localized orbital bonding analyses indicate that there is a three-center covalent bond between the metal atoms and the bridging oxygen, and the increasing ionic character of the bonds favors larger bond angles. The calculations accurately reproduce the experimental crystal structures within a few percent. Analysis of the band structures and density ofmore » states shows similar bonding for all of the solid-state heptoxides, including the presence of the three-center covalent bond. DFT+U simulations show that PBE-D3 underpredicts the band gap by ~0.2 eV due to an under-correlation of the metal d conducting states. As a result, homologue and compression studies show that Re 2O 7 adopts a polymeric structure because the Re-oxide tetrahedra are easily distorted by packing stresses to form additional three-center covalent bonds.« less

Thermal-distortion analysis of an antenna strongback for geostationary high-frequency microwave applications

NASA Technical Reports Server (NTRS)

Farmer, Jeffrey T.; Wahls, Deborah M.; Wright, Robert L.

1990-01-01

The global change technology initiative calls for a geostationary platform for Earth science monitoring. One of the major science instruments is the high frequency microwave sounder (HFMS) which uses a large diameter, high resolution, high frequency microwave antenna. This antenna's size and required accuracy dictates the need for a segmented reflector. On-orbit disturbances may be a significant factor in its design. A study was performed to examine the effects of the geosynchronous thermal environment on the performance of the strongback structure for a proposed antenna concept for this application. The study included definition of the strongback and a corresponding numerical model to be used in the thermal and structural analyses definition of the thermal environment, determination of structural element temperature throughout potential orbits, estimation of resulting thermal distortions, and assessment of the structure's capability to meet surface accuracy requirements. Analyses show that shadows produced by the antenna reflector surface play a major role in increasing thermal distortions. Through customization of surface coating and element expansion characteristics, the segmented reflector concept can meet the tight surface accuracy requirements.

Bcc and Fcc transition metals and alloys: a central role for the Jahn-Teller effect in explaining their ideal and distorted structures.

PubMed

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.

Quantitatively probing propensity for structural transitions in engineered virus nanoparticles by single-molecule mechanical analysis

NASA Astrophysics Data System (ADS)

Castellanos, Milagros; Carrillo, Pablo J. P.; Mateu, Mauricio G.

2015-03-01

Viruses are increasingly being studied from the perspective of fundamental physics at the nanoscale as biologically evolved nanodevices with many technological applications. In viral particles of the minute virus of mice (MVM), folded segments of the single-stranded DNA genome are bound to the capsid inner wall and act as molecular buttresses that increase locally the mechanical stiffness of the particle. We have explored whether a quantitative linkage exists in MVM particles between their DNA-mediated stiffening and impairment of a heat-induced, virus-inactivating structural change. A series of structurally modified virus particles with disrupted capsid-DNA interactions and/or distorted capsid cavities close to the DNA-binding sites were engineered and characterized, both in classic kinetics assays and by single-molecule mechanical analysis using atomic force microscopy. The rate constant of the virus inactivation reaction was found to decrease exponentially with the increase in elastic constant (stiffness) of the regions closer to DNA-binding sites. The application of transition state theory suggests that the height of the free energy barrier of the virus-inactivating structural transition increases linearly with local mechanical stiffness. From a virological perspective, the results indicate that infectious MVM particles may have acquired the biological advantage of increased survival under thermal stress by evolving architectural elements that rigidify the particle and impair non-productive structural changes. From a nanotechnological perspective, this study provides proof of principle that determination of mechanical stiffness and its manipulation by protein engineering may be applied for quantitatively probing and tuning the conformational dynamics of virus-based and other protein-based nanoassemblies.Viruses are increasingly being studied from the perspective of fundamental physics at the nanoscale as biologically evolved nanodevices with many technological applications. In viral particles of the minute virus of mice (MVM), folded segments of the single-stranded DNA genome are bound to the capsid inner wall and act as molecular buttresses that increase locally the mechanical stiffness of the particle. We have explored whether a quantitative linkage exists in MVM particles between their DNA-mediated stiffening and impairment of a heat-induced, virus-inactivating structural change. A series of structurally modified virus particles with disrupted capsid-DNA interactions and/or distorted capsid cavities close to the DNA-binding sites were engineered and characterized, both in classic kinetics assays and by single-molecule mechanical analysis using atomic force microscopy. The rate constant of the virus inactivation reaction was found to decrease exponentially with the increase in elastic constant (stiffness) of the regions closer to DNA-binding sites. The application of transition state theory suggests that the height of the free energy barrier of the virus-inactivating structural transition increases linearly with local mechanical stiffness. From a virological perspective, the results indicate that infectious MVM particles may have acquired the biological advantage of increased survival under thermal stress by evolving architectural elements that rigidify the particle and impair non-productive structural changes. From a nanotechnological perspective, this study provides proof of principle that determination of mechanical stiffness and its manipulation by protein engineering may be applied for quantitatively probing and tuning the conformational dynamics of virus-based and other protein-based nanoassemblies. Electronic supplementary information (ESI) available. See DOI: 10.1039/c4nr07046a

Microwave background distortions from domain walls

NASA Technical Reports Server (NTRS)

Goetz, Guenter; Noetzold, Dirk

1990-01-01

Domain walls arising in a cosmic phase transition after decoupling were recently proposed as seeds for the formation of large scale structure. The distortion induced in the microwave background radiation is calculated in dependence of the wall thickness, surface density, scalar field potential, cosmic redshift and the velocity of the wall. It was found that the maximal redshift distortion for both spherical and planar walls is of the order pi G sigma H(sup -1)(sub 0), where sigma is the surface energy density and H(sup -1)(sub 0) the Hubble parameter. It was also found that, for a wall thickness smaller than the horizon, walls can be treated as infinitely thin, i.e., the redshift distortion is independent of the wall thickness and the specific form of the scalar potential. For planar walls moving with a Lorentz-factor gamma the redshift distortion is enhanced by gamma cubed.

The local structure and EPR parameter of compressed tetrahedral CuIIX4 components in proteins, liquid precursors and nanomaterials

NASA Astrophysics Data System (ADS)

Kuang, Min-Quan; Yuan, Hong-Kuan; Chen, Hong; Wang, Li-Dan; Duan, Shu-Kai

2017-11-01

The local structures and EPR parameters of flatten CuIIX4 (X = N, O, S, Se, Cl and Br) compositions in proteins, liquid precursors and nanocrystals are analyzed and computed based on the cluster approach and perturbation method. The g and A components of copper(II) under D2d symmetry are well explained in terms of a global parameter β characterizing the local angular distortion away from the ideal Td tetrahedron where β0 ≈ 109.4712°. The calculated isotropy and anisotropy of g factors (gav and Δg) are found suffering an increase with the enlargement of the obtained βcal, which is consistent with the increasing trends of both experimental Δg and gav. The variation trend of gav can also be interpreted by the decreasing covalence of the studied system (or the increasing covalency factor ρ). On the other hand, the hyperfine structure constant A‖ decreases with increasing βcal. The obtained cubic crystal field parameter Dq and the core polarization constant κ experience the dropping and growing tendencies, respectively, with the enlarging copper-ligand bond length R. The above correlations are appropriate for all the studied CuIIX4 complexes and thus this work would be helpful to establish the complete physical scheme for uniform analysis on spectroscopic and magnetic behaviours of MX4 (M = transition metal and X = halides and pseudohalides) compounds.

Interplay between Peptide Bond Geometrical Parameters in Nonglobular Structural Contexts

PubMed Central

Esposito, Luciana; De Simone, Alfonso; Vitagliano, Luigi

2013-01-01

Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides). Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-Cα-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-Cα-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability. PMID:24455689

Interplay between peptide bond geometrical parameters in nonglobular structural contexts.

PubMed

Esposito, Luciana; Balasco, Nicole; De Simone, Alfonso; Berisio, Rita; Vitagliano, Luigi

2013-01-01

Several investigations performed in the last two decades have unveiled that geometrical parameters of protein backbone show a remarkable variability. Although these studies have provided interesting insights into one of the basic aspects of protein structure, they have been conducted on globular and water-soluble proteins. We report here a detailed analysis of backbone geometrical parameters in nonglobular proteins/peptides. We considered membrane proteins and two distinct fibrous systems (amyloid-forming and collagen-like peptides). Present data show that in these systems the local conformation plays a major role in dictating the amplitude of the bond angle N-C(α)-C and the propensity of the peptide bond to adopt planar/nonplanar states. Since the trends detected here are in line with the concept of the mutual influence of local geometry and conformation previously established for globular and water-soluble proteins, our analysis demonstrates that the interplay of backbone geometrical parameters is an intrinsic and general property of protein/peptide structures that is preserved also in nonglobular contexts. For amyloid-forming peptides significant distortions of the N-C(α)-C bond angle, indicative of sterical hidden strain, may occur in correspondence with side chain interdigitation. The correlation between the dihedral angles Δω/ψ in collagen-like models may have interesting implications for triple helix stability.

EXAFS and XANES analysis of oxides at the nanoscale.

PubMed

Kuzmin, Alexei; Chaboy, Jesús

2014-11-01

Worldwide research activity at the nanoscale is triggering the appearance of new, and frequently surprising, materials properties in which the increasing importance of surface and interface effects plays a fundamental role. This opens further possibilities in the development of new multifunctional materials with tuned physical properties that do not arise together at the bulk scale. Unfortunately, the standard methods currently available for solving the atomic structure of bulk crystals fail for nanomaterials due to nanoscale effects (very small crystallite sizes, large surface-to-volume ratio, near-surface relaxation, local lattice distortions etc.). As a consequence, a critical reexamination of the available local-structure characterization methods is needed. This work discusses the real possibilities and limits of X-ray absorption spectroscopy (XAS) analysis at the nanoscale. To this end, the present state of the art for the interpretation of extended X-ray absorption fine structure (EXAFS) is described, including an advanced approach based on the use of classical molecular dynamics and its application to nickel oxide nanoparticles. The limits and possibilities of X-ray absorption near-edge spectroscopy (XANES) to determine several effects associated with the nanocrystalline nature of materials are discussed in connection with the development of ZnO-based dilute magnetic semiconductors (DMSs) and iron oxide nanoparticles.

A CU-Level Rate and Distortion Estimation Scheme for RDO of Hardware-Friendly HEVC Encoders Using Low-Complexity Integer DCTs.

PubMed

Lee, Bumshik; Kim, Munchurl

2016-08-01

In this paper, a low complexity coding unit (CU)-level rate and distortion estimation scheme is proposed for High Efficiency Video Coding (HEVC) hardware-friendly implementation where a Walsh-Hadamard transform (WHT)-based low-complexity integer discrete cosine transform (DCT) is employed for distortion estimation. Since HEVC adopts quadtree structures of coding blocks with hierarchical coding depths, it becomes more difficult to estimate accurate rate and distortion values without actually performing transform, quantization, inverse transform, de-quantization, and entropy coding. Furthermore, DCT for rate-distortion optimization (RDO) is computationally high, because it requires a number of multiplication and addition operations for various transform block sizes of 4-, 8-, 16-, and 32-orders and requires recursive computations to decide the optimal depths of CU or transform unit. Therefore, full RDO-based encoding is highly complex, especially for low-power implementation of HEVC encoders. In this paper, a rate and distortion estimation scheme is proposed in CU levels based on a low-complexity integer DCT that can be computed in terms of WHT whose coefficients are produced in prediction stages. For rate and distortion estimation in CU levels, two orthogonal matrices of 4×4 and 8×8 , which are applied to WHT that are newly designed in a butterfly structure only with addition and shift operations. By applying the integer DCT based on the WHT and newly designed transforms in each CU block, the texture rate can precisely be estimated after quantization using the number of non-zero quantized coefficients and the distortion can also be precisely estimated in transform domain without de-quantization and inverse transform required. In addition, a non-texture rate estimation is proposed by using a pseudoentropy code to obtain accurate total rate estimates. The proposed rate and the distortion estimation scheme can effectively be used for HW-friendly implementation of HEVC encoders with 9.8% loss over HEVC full RDO, which much less than 20.3% and 30.2% loss of a conventional approach and Hadamard-only scheme, respectively.

Compensation of relector antenna surface distortion using an array feed

NASA Technical Reports Server (NTRS)

Cherrette, A. R.; Acosta, R. J.; Lam, P. T.; Lee, S. W.

1988-01-01

The dimensional stability of the surface of a large reflector antenna is important when high gain or low sidelobe performance is desired. If the surface is distorted due to thermal or structural reasons, antenna performance can be improved through the use of an array feed. The design of the array feed and its relation to the surface distortion are examined. The sensitivity of antenna performance to changing surface parameters for fixed feed array geometries is also studied. This allows determination of the limits of usefulness for feed array compensation.

Capillary Assembly of Colloids: Interactions on Planar and Curved Interfaces

NASA Astrophysics Data System (ADS)

Liu, Iris B.; Sharifi-Mood, Nima; Stebe, Kathleen J.

2018-03-01

In directed assembly, small building blocks are assembled into an organized structure under the influence of guiding fields. Capillary interactions provide a versatile route for structure formation. Colloids adsorbed on fluid interfaces distort the interface, which creates an associated energy field. When neighboring distortions overlap, colloids interact to minimize interfacial area. Contact line pinning, particle shape, and surface chemistry play important roles in structure formation. Interface curvature acts like an external field; particles migrate and assemble in patterns dictated by curvature gradients. We review basic analysis and recent findings in this rapidly evolving literature. Understanding the roles of assembly is essential for tuning the mechanical, physical, and optical properties of the structure.

First-Principles Fe L 2,3 -Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides

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

Sassi, Michel; Pearce, Carolyn I.; Bagus, Paul S.

X-ray absorption near-edge structure (XANES) and X-ray magnetic circular dichroism (XMCD) spectroscopies are tools in widespread use for providing detailed local atomic structure, oxidation state, and magnetic structure information for materials and organometallic complexes. The analysis of these spectra for transition-metal L-edges is routinely performed on the basis of ligand-field multiplet theory because one- and two-particle mean-field ab initio methods typically cannot describe the multiplet structure. Here we show that multireference configuration interaction (MRCI) calculations can satisfactorily reproduce measured XANES spectra for a range of complex iron oxide materials including hematite and magnetite. MRCI Fe L2,3-edge XANES and XMCD spectramore » of Fe(II)O6, Fe(III)O6, and Fe(III)O4 in magnetite are found to be in very good qualitative agreement with experiment and multiplet calculations. Point-charge embedding and small distortions of the first-shell oxygen ligands have only small effects. Oxygen K-edge XANES/XMCD spectra for magnetite investigated by a real-space Green’s function approach complete the very good qualitative agreement with experiment. Material-specific differences in local coordination and site symmetry are well reproduced, making the approach useful for assigning spectral features to specific oxidation states and coordination environments.« less

Unraveling Metal-insulator Transition Mechanism of VO2 Triggered by Tungsten Doping

PubMed Central

Tan, Xiaogang; Yao, Tao; Long, Ran; Sun, Zhihu; Feng, Yajuan; Cheng, Hao; Yuan, Xun; Zhang, Wenqing; Liu, Qinghua; Wu, Changzheng; Xie, Yi; Wei, Shiqiang

2012-01-01

Understanding the mechanism of W-doping induced reduction of critical temperature (TC) for VO2 metal-insulator transition (MIT) is crucial for both fundamental study and technological application. Here, using synchrotron radiation X-ray absorption spectroscopy combined with first-principles calculations, we unveil the atomic structure evolutions of W dopant and its role in tailoring the TC of VO2 MIT. We find that the local structure around W atom is intrinsically symmetric with a tetragonal-like structure, exhibiting a concentration-dependent evolution involving the initial distortion, further repulsion, and final stabilization due to the strong interaction between doped W atoms and VO2 lattices across the MIT. These results directly give the experimental evidence that the symmetric W core drives the detwisting of the nearby asymmetric monoclinic VO2 lattice to form rutile-like VO2 nuclei, and the propagations of these W-encampassed nuclei through the matrix lower the thermal energy barrier for phase transition. PMID:22737402

X-ray Spectroscopy and Imaging as Multiscale Probes of Intercalation Phenomena in Cathode Materials

NASA Astrophysics Data System (ADS)

Horrocks, Gregory A.; De Jesus, Luis R.; Andrews, Justin L.; Banerjee, Sarbajit

2017-09-01

Intercalation phenomena are at the heart of modern electrochemical energy storage. Nevertheless, as out-of-equilibrium processes involving concomitant mass and charge transport, such phenomena can be difficult to engineer in a predictive manner. The rational design of electrode architectures requires mechanistic understanding of physical phenomena spanning multiple length scales, from atomistic distortions and electron localization at individual transition metal centers to phase inhomogeneities and intercalation gradients in individual particles and concentration variances across ensembles of particles. In this review article, we discuss the importance of the electronic structure in mediating electrochemical storage and mesoscale heterogeneity. In particular, we discuss x-ray spectroscopy and imaging probes of electronic and atomistic structure as well as statistical regression methods that allow for monitoring of the evolution of the electronic structure as a function of intercalation. The layered α-phase of V2O5 is used as a model system to develop fundamental ideas on the origins of mesoscale heterogeneity.

Assembly and analysis of eukaryotic Argonaute–RNA complexes in microRNA-target recognition

PubMed Central

Gan, Hin Hark; Gunsalus, Kristin C.

2015-01-01

Experimental studies have uncovered a variety of microRNA (miRNA)–target duplex structures that include perfect, imperfect and seedless duplexes. However, non-canonical binding modes from imperfect/seedless duplexes are not well predicted by computational approaches, which rely primarily on sequence and secondary structural features, nor have their tertiary structures been characterized because solved structures to date are limited to near perfect, straight duplexes in Argonautes (Agos). Here, we use structural modeling to examine the role of Ago dynamics in assembling viable eukaryotic miRNA-induced silencing complexes (miRISCs). We show that combinations of low-frequency, global modes of motion of Ago domains are required to accommodate RNA duplexes in model human and C. elegans Ago structures. Models of viable miRISCs imply that Ago adopts variable conformations at distinct target sites that generate distorted, imperfect miRNA-target duplexes. Ago's ability to accommodate a duplex is dependent on the region where structural distortions occur: distortions in solvent-exposed seed and 3′-end regions are less likely to produce steric clashes than those in the central duplex region. Energetic analyses of assembled miRISCs indicate that target recognition is also driven by favorable Ago-duplex interactions. Such structural insights into Ago loading and target recognition mechanisms may provide a more accurate assessment of miRNA function. PMID:26432829

Review and comparison of geometric distortion correction schemes in MR images used in stereotactic radiosurgery applications

NASA Astrophysics Data System (ADS)

Pappas, E. P.; Dellios, D.; Seimenis, I.; Moutsatsos, A.; Georgiou, E.; Karaiskos, P.

2017-11-01

In Stereotactic Radiosurgery (SRS), MR-images are widely used for target localization and delineation in order to take advantage of the superior soft tissue contrast they exhibit. However, spatial dose delivery accuracy may be deteriorated due to geometric distortions which are partly attributed to static magnetic field inhomogeneity and patient/object-induced chemical shift and susceptibility related artifacts, known as sequence-dependent distortions. Several post-imaging sequence-dependent distortion correction schemes have been proposed which mainly employ the reversal of read gradient polarity. The scope of this work is to review, evaluate and compare the efficacy of two proposed correction approaches. A specially designed phantom which incorporates 947 control points (CPs) for distortion detection was utilized. The phantom was MR scanned at 1.5T using the head coil and the clinically employed pulse sequence for SRS treatment planning. An additional scan was performed with identical imaging parameters except for reversal of read gradient polarity. In-house MATLAB routines were developed for implementation of the signal integration and average-image distortion correction techniques. The mean CP locations of the two MR scans were regarded as the reference CP distribution. Residual distortion was assessed by comparing the corrected CP locations with corresponding reference positions. Mean absolute distortion on frequency encoding direction was reduced from 0.34mm (original images) to 0.15mm and 0.14mm following application of signal integration and average-image methods, respectively. However, a maximum residual distortion of 0.7mm was still observed for both techniques. The signal integration method relies on the accuracy of edge detection and requires 3-4 hours of post-imaging computational time. The average-image technique is a more efficient (processing time of the order of seconds) and easier to implement method to improve geometric accuracy in such applications.

Modified plenoptic camera for phase and amplitude wavefront sensing

NASA Astrophysics Data System (ADS)

Wu, Chensheng; Davis, Christopher C.

2013-09-01

Shack-Hartmann sensors have been widely applied in wavefront sensing. However, they are limited to measuring slightly distorted wavefronts whose local tilt doesn't surpass the numerical aperture of its micro-lens array and cross talk of incident waves on the mrcro-lens array should be strictly avoided. In medium to strong turbulence cases of optic communication, where large jitter in angle of arrival and local interference caused by break-up of beam are common phenomena, Shack-Hartmann sensors no longer serve as effective tools in revealing distortions in a signal wave. Our design of a modified Plenoptic Camera shows great potential in observing and extracting useful information from severely disturbed wavefronts. Furthermore, by separating complex interference patterns into several minor interference cases, it may also be capable of telling regional phase difference of coherently illuminated objects.

Numerical Investigation of Vortex Generator Flow Control for External-Compression Supersonic Inlets

NASA Astrophysics Data System (ADS)

Baydar, Ezgihan

Vortex generators (VGs) within external-compression supersonic inlets for Mach 1.6 were investigated to determine their ability to increase total pressure recovery and reduce total pressure distortion. Ramp and vane-type VGs were studied. The geometric factors of interest included height, length, spacing, angle-of-incidence, and positions upstream and downstream of the inlet terminal shock. The flow through the inlet was simulated numerically through the solution of the steady-state, Reynolds-averaged Navier-Stokes equations on multi-block, structured grids using the Wind-US flow solver. The inlet performance was characterized by the inlet total pressure recovery and the radial and circumferential total pressure distortion indices at the engine face. Previous research of downstream VGs in the low-boom supersonic inlet demonstrated improvement in radial distortion up to 24% while my work on external-compression supersonic inlets improved radial distortion up to 86%, which is significant. The design of experiments and statistical analysis methods were applied to quantify the effect of the geometric factors of VGs and search for optimal VG arrays. From the analysis, VG angle-of-incidence and VG height were the most influential factors in increasing total pressure recovery and reducing distortion. The study on the two-dimensional external-compression inlet determined which passive flow control devices, such as counter-rotating vanes or ramps, reduce high distortion levels and improve the health of the boundary layer, relative to the baseline. Downstream vanes demonstrate up to 21% improvement in boundary layer health and 86% improvement in radial distortion. Upstream vanes demonstrated up to 3% improvement in boundary layer health and 9% improvement in radial distortion. Ramps showed no improvement in boundary layer health and radial distortion. Micro-VGs were preferred for their reduced viscous drag and improvement in total pressure recovery at the AIP. Although traditional VGs energize the flow with stronger vortex structures compared to micro-VGs, the AIP is affected with overwhelming amounts of reduced and enhanced flow regions. In summary, vanes are exceptional in reducing radial distortion and improving the health of the boundary layer compared to the ramps. In the study of the STEX inlet, vane-type vortex generators were the preferred devices for boundary layer flow control. In the supersonic diffuser, co-rotating vane arrays and counter-rotating vane arrays did not show improvement. In the subsonic diffuser, co-rotating vane arrays with negative angles-of-incidence and counter-rotating vane arrays were exceptional in reducing radial distortion and improving total pressure recovery. Downstream co-rotating vanes demonstrated up to 41% improvement in radial distortion whereas downstream counter-rotating vanes demonstrated up to 73% improvement. For downstream counter-rotating vanes, a polynomial trend between VG height and radial distortion indicate that increasing VG height improves inlet distortion. In summary, downstream vanes are exceptional in improving total pressure recovery compared to upstream vanes.

Speech therapy for errors secondary to cleft palate and velopharyngeal dysfunction.

PubMed

Kummer, Ann W

2011-05-01

Individuals with a history of cleft lip/palate or velopharyngeal dysfunction may demonstrate any combination of speech sound errors, hypernasality, and nasal emission. Speech sound distortion can also occur due to other structural anomalies, including malocclusion. Whenever there are structural anomalies, speech can be affected by obligatory distortions or compensatory errors. Obligatory distortions (including hypernasality due to velopharyngeal insufficiency) are caused by abnormal structure and not by abnormal function. Therefore, surgery or other forms of physical management are needed for correction. In contrast, speech therapy is indicated for compensatory articulation productions where articulation placement is changed in response to the abnormal structure. Speech therapy is much more effective if it is done after normalization of the structure. When speech therapy is appropriate, the techniques involve methods to change articulation placement using standard articulation therapy principles. Oral-motor exercises, including the use of blowing and sucking, are never indicated to improve velopharyngeal function. The purpose of this article is to provide information regarding when speech therapy is appropriate for individuals with a history of cleft palate or other structural anomalies and when physical management is needed. In addition, some specific therapy techniques are offered for the elimination of common compensatory articulation productions. © Thieme Medical Publishers.

Detailed intermolecular structure of molecular liquids containing slightly distorted tetrahedral molecules with C(3v) symmetry: chloroform, bromoform, and methyl-iodide.

PubMed

Pothoczki, Szilvia; Temleitner, László; Pusztai, László

2011-01-28

Analyses of the intermolecular structure of molecular liquids containing slightly distorted tetrahedral molecules of the CXY(3)-type are described. The process is composed of the determination of several different distance-dependent orientational correlation functions, including ones that are introduced here. As a result, a complete structure classification could be provided for CXY(3) molecular liquids, namely for liquid chloroform, bromoform, and methyl-iodide. In the present work, the calculations have been conducted on particle configurations resulting from reverse Monte Carlo computer modeling: these particle arrangements have the advantage that they are fully consistent with structure factors from neutron and x-ray diffraction measurements. It has been established that as the separation between neighboring molecules increases, the dominant mutual orientations change from face-to-face to edge-to-edge, via the edge-to-face arrangements. Depending on the actual liquid, these geometrical elements (edges and faces of the distorted tetrahedra) were found to contain different atoms. From the set of liquids studied here, the structure of methyl-iodide was found to be easiest to describe on the basis of pure steric effects (molecular shape, size, and density) and the structure of liquid chloroform seems to be the furthest away from the corresponding "flexible fused hard spheres" like reference system.

Anisotropic crystal structure distortion of the monoclinic polymorph of acetaminophen at high hydrostatic pressures.

PubMed

Boldyreva, E V; Shakhtshneider, T P; Vasilchenko, M A; Ahsbahs, H; Uchtmann, H

2000-04-01

The anisotropy of structural distortion of the monoclinic polymorph of acetaminophen induced by hydrostatic pressure up to 4.0 GPa was studied by single-crystal X-ray diffraction in a Merrill-Bassett diamond anvil cell (DAC). The space group (P2(1)/n) and the general structural pattern remained unchanged with pressure. Despite the overall decrease in the molar volume with pressure, the structure expanded in particular crystallographic directions. One of the linear cell parameters (c) passed through a minimum as the pressure increased. The intramolecular bond lengths changed only slightly with pressure, but the changes in the dihedral and torsion angles were very large. The compressibility of the intermolecular hydrogen bonds NH...O and OH...O was measured. NH...O bonds were shown to be slightly more compressible than OH...O bonds. The anisotropy of structural distortion was analysed in detail in relation to the pressure-induced changes in the molecular conformations, to the compression of the hydrogen-bond network, and to the changes in the orientation of molecules with respect to each other in the pleated sheets in the structure. Dirichlet domains were calculated in order to analyse the relative shifts of the centroids of the hydrogen-bonded cycles and of the centroids of the benzene rings with pressure.

Medial Demons Registration Localizes The Degree of Genetic Influence Over Subcortical Shape Variability: An N= 1480 Meta-Analysis

PubMed Central

Gutman, Boris A.; Jahanshad, Neda; Ching, Christopher R.K.; Wang, Yalin; Kochunov, Peter V.; Nichols, Thomas E.; Thompson, Paul M.

2015-01-01

We present a multi-cohort shape heritability study, extending the fast spherical demons registration to subcortical shapes via medial modeling. A multi-channel demons registration based on vector spherical harmonics is applied to medial and curvature features, while controlling for metric distortion. We registered and compared seven subcortical structures of 1480 twins and siblings from the Queensland Twin Imaging Study and Human Connectome Project: Thalamus, Caudate, Putamen, Pallidum, Hippocampus, Amygdala, and Nucleus Accumbens. Radial distance and tensor-based morphometry (TBM) features were found to be highly heritable throughout the entire basal ganglia and limbic system. Surface maps reveal subtle variation in heritability across functionally distinct parts of each structure. Medial Demons reveals more significantly heritable regions than two previously described surface registration methods. This approach may help to prioritize features and measures for genome-wide association studies. PMID:26413211

Medial Demons Registration Localizes The Degree of Genetic Influence Over Subcortical Shape Variability: An N= 1480 Meta-Analysis.

PubMed

Gutman, Boris A; Jahanshad, Neda; Ching, Christopher R K; Wang, Yalin; Kochunov, Peter V; Nichols, Thomas E; Thompson, Paul M

2015-04-01

We present a multi-cohort shape heritability study, extending the fast spherical demons registration to subcortical shapes via medial modeling. A multi-channel demons registration based on vector spherical harmonics is applied to medial and curvature features, while controlling for metric distortion. We registered and compared seven subcortical structures of 1480 twins and siblings from the Queensland Twin Imaging Study and Human Connectome Project: Thalamus, Caudate, Putamen, Pallidum, Hippocampus, Amygdala, and Nucleus Accumbens . Radial distance and tensor-based morphometry (TBM) features were found to be highly heritable throughout the entire basal ganglia and limbic system. Surface maps reveal subtle variation in heritability across functionally distinct parts of each structure. Medial Demons reveals more significantly heritable regions than two previously described surface registration methods. This approach may help to prioritize features and measures for genome-wide association studies.

Trapping guests within a nanoporous metal-organic framework through pressure-induced amorphization.

PubMed

Chapman, Karena W; Sava, Dorina F; Halder, Gregory J; Chupas, Peter J; Nenoff, Tina M

2011-11-23

The release of guest species from within a nanoporous metal-organic framework (MOF) has been inhibited by amorphization of the guest-loaded framework structure under applied pressure. Thermogravimetric analyses have shown that by amorphizing ZIF-8 following sorption of molecular I(2), a hazardous radiological byproduct of nuclear energy production, the pore apertures in the framework are sufficiently distorted to kinetically trap I(2) and improve I(2) retention. Pair distribution function (PDF) analysis indicates that the local structure of the captive I(2) remains essentially unchanged upon amorphization of the framework, with the amorphization occurring under the same conditions for the vacant and guest-loaded framework. The low, accessible pressure range needed to effect this change in desorption is much lower than in tradition sorbents such as zeolites, opening the possibility for new molecular capture, interim storage, or controlled release applications.

Chinook salmon and green sturgeon migrate through San Francisco Estuary despite large distortions in the local magnetic field produced by bridges

PubMed Central

Wyman, Megan T.; Kavet, Robert

2017-01-01

Empirical evidence exists that some marine animals perceive and orient to local distortions in the earth’s main static geomagnetic field. The magnetic fields produced by undersea electric power cables that carry electricity from hydrokinetic energy sources to shore-based power stations may produce similar local distortions in the earth’s main field. Concerns exist that animals migrating along the continental shelves might orient to the magnetic field from the cables, and move either inshore or offshore away from their normal path. We have studied the effect of the Trans Bay Cable (TBC), an 85-km long, high voltage, direct current (DC) transmission line leading underwater from Pittsburg, CA to San Francisco, CA, on fishes migrating through the San Francisco Estuary. These included Chinook salmon smolts (Oncorhynchus tshawytscha) that migrate downstream through the San Francisco Estuary to the Pacific Ocean and adult green sturgeon (Acipenser medirostris), which migrate upstream from the ocean through the estuary to their spawning habitat in the upper Sacramento River and return to the ocean after spawning occurs. Based on a detailed gradiometer survey, we found that the distortions in the earth’s main field produced by bridges across the estuary were much greater than those from the Trans Bay Cable. The former anomalies exceeded the latter by an order of magnitude or more. Significant numbers of tagged Chinook salmon smolts migrated past bridges, which produced strong magnetic anomalies, to the Golden Gate Bridge, where they were recorded by dual arrays of acoustic tag-detecting monitors moored in lines across the mouth of the bay. In addition, adult green sturgeon successfully swam upstream and downstream through the estuary on the way to and from their spawning grounds. Hence, the large anomalies produced by the bridges do not appear to present a strong barrier to the natural seasonal movement patterns of salmonid smolts and adult green sturgeon. PMID:28575021

Chinook salmon and green sturgeon migrate through San Francisco Estuary despite large distortions in the local magnetic field produced by bridges.

PubMed

Klimley, A Peter; Wyman, Megan T; Kavet, Robert

2017-01-01

Empirical evidence exists that some marine animals perceive and orient to local distortions in the earth's main static geomagnetic field. The magnetic fields produced by undersea electric power cables that carry electricity from hydrokinetic energy sources to shore-based power stations may produce similar local distortions in the earth's main field. Concerns exist that animals migrating along the continental shelves might orient to the magnetic field from the cables, and move either inshore or offshore away from their normal path. We have studied the effect of the Trans Bay Cable (TBC), an 85-km long, high voltage, direct current (DC) transmission line leading underwater from Pittsburg, CA to San Francisco, CA, on fishes migrating through the San Francisco Estuary. These included Chinook salmon smolts (Oncorhynchus tshawytscha) that migrate downstream through the San Francisco Estuary to the Pacific Ocean and adult green sturgeon (Acipenser medirostris), which migrate upstream from the ocean through the estuary to their spawning habitat in the upper Sacramento River and return to the ocean after spawning occurs. Based on a detailed gradiometer survey, we found that the distortions in the earth's main field produced by bridges across the estuary were much greater than those from the Trans Bay Cable. The former anomalies exceeded the latter by an order of magnitude or more. Significant numbers of tagged Chinook salmon smolts migrated past bridges, which produced strong magnetic anomalies, to the Golden Gate Bridge, where they were recorded by dual arrays of acoustic tag-detecting monitors moored in lines across the mouth of the bay. In addition, adult green sturgeon successfully swam upstream and downstream through the estuary on the way to and from their spawning grounds. Hence, the large anomalies produced by the bridges do not appear to present a strong barrier to the natural seasonal movement patterns of salmonid smolts and adult green sturgeon.

Absolute vs. relative error characterization of electromagnetic tracking accuracy

NASA Astrophysics Data System (ADS)

Matinfar, Mohammad; Narayanasamy, Ganesh; Gutierrez, Luis; Chan, Raymond; Jain, Ameet

2010-02-01

Electromagnetic (EM) tracking systems are often used for real time navigation of medical tools in an Image Guided Therapy (IGT) system. They are specifically advantageous when the medical device requires tracking within the body of a patient where line of sight constraints prevent the use of conventional optical tracking. EM tracking systems are however very sensitive to electromagnetic field distortions. These distortions, arising from changes in the electromagnetic environment due to the presence of conductive ferromagnetic surgical tools or other medical equipment, limit the accuracy of EM tracking, in some cases potentially rendering tracking data unusable. We present a mapping method for the operating region over which EM tracking sensors are used, allowing for characterization of measurement errors, in turn providing physicians with visual feedback about measurement confidence or reliability of localization estimates. In this instance, we employ a calibration phantom to assess distortion within the operating field of the EM tracker and to display in real time the distribution of measurement errors, as well as the location and extent of the field associated with minimal spatial distortion. The accuracy is assessed relative to successive measurements. Error is computed for a reference point and consecutive measurement errors are displayed relative to the reference in order to characterize the accuracy in near-real-time. In an initial set-up phase, the phantom geometry is calibrated by registering the data from a multitude of EM sensors in a non-ferromagnetic ("clean") EM environment. The registration results in the locations of sensors with respect to each other and defines the geometry of the sensors in the phantom. In a measurement phase, the position and orientation data from all sensors are compared with the known geometry of the sensor spacing, and localization errors (displacement and orientation) are computed. Based on error thresholds provided by the operator, the spatial distribution of localization errors are clustered and dynamically displayed as separate confidence zones within the operating region of the EM tracker space.

Chinook salmon and green sturgeon migrate through San Francisco Estuary despite large distortions in the local magnetic field produced by bridges

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

Klimley, A. Peter; Wyman, Megan T.; Kavet, Robert

Empirical evidence exists that some marine animals perceive and orient to local distortions in the earth's main static geomagnetic field. The magnetic fields produced by undersea electric power cables that carry electricity from hydrokinetic energy sources to shore-based power stations may produce similar local distortions in the earth's main field. Concerns exist that animals migrating along the continental shelves might orient to the magnetic field from the cables, and move either inshore or offshore away from their normal path. We studied the effect of the Trans Bay Cable (TBC), an 85-km long, high voltage, direct current (DC) transmission line leadingmore » underwater from Pittsburg, CA to San Francisco, CA, on fishes migrating through the San Francisco Estuary. These included Chinook salmon smolts (Oncorhynchus tshawytscha) that migrate downstream through the San Francisco Estuary to the Pacific Ocean and adult green sturgeon (Acipenser medirostris), which migrate upstream from the ocean through the estuary to their spawning habitat in the upper Sacramento River and return to the ocean after spawning occurs. And based on a detailed gradiometer survey, we found that the distortions in the earth's main field produced by bridges across the estuary were much greater than those from the Trans Bay Cable. The former anomalies exceeded the latter by an order of magnitude or more. Significant numbers of tagged Chinook salmon smolts migrated past bridges, which produced strong magnetic anomalies, to the Golden Gate Bridge, where they were recorded by dual arrays of acoustic tag-detecting monitors moored in lines across the mouth of the bay. Additionally, adult green sturgeon successfully swam upstream and downstream through the estuary on the way to and from their spawning grounds. Hence, the large anomalies produced by the bridges do not appear to present a strong barrier to the natural seasonal movement patterns of salmonid smolts and adult green sturgeon.« less

Chinook salmon and green sturgeon migrate through San Francisco Estuary despite large distortions in the local magnetic field produced by bridges

DOE PAGES

Klimley, A. Peter; Wyman, Megan T.; Kavet, Robert; ...

2017-06-02

Empirical evidence exists that some marine animals perceive and orient to local distortions in the earth's main static geomagnetic field. The magnetic fields produced by undersea electric power cables that carry electricity from hydrokinetic energy sources to shore-based power stations may produce similar local distortions in the earth's main field. Concerns exist that animals migrating along the continental shelves might orient to the magnetic field from the cables, and move either inshore or offshore away from their normal path. We studied the effect of the Trans Bay Cable (TBC), an 85-km long, high voltage, direct current (DC) transmission line leadingmore » underwater from Pittsburg, CA to San Francisco, CA, on fishes migrating through the San Francisco Estuary. These included Chinook salmon smolts (Oncorhynchus tshawytscha) that migrate downstream through the San Francisco Estuary to the Pacific Ocean and adult green sturgeon (Acipenser medirostris), which migrate upstream from the ocean through the estuary to their spawning habitat in the upper Sacramento River and return to the ocean after spawning occurs. And based on a detailed gradiometer survey, we found that the distortions in the earth's main field produced by bridges across the estuary were much greater than those from the Trans Bay Cable. The former anomalies exceeded the latter by an order of magnitude or more. Significant numbers of tagged Chinook salmon smolts migrated past bridges, which produced strong magnetic anomalies, to the Golden Gate Bridge, where they were recorded by dual arrays of acoustic tag-detecting monitors moored in lines across the mouth of the bay. Additionally, adult green sturgeon successfully swam upstream and downstream through the estuary on the way to and from their spawning grounds. Hence, the large anomalies produced by the bridges do not appear to present a strong barrier to the natural seasonal movement patterns of salmonid smolts and adult green sturgeon.« less

Effect of p–d hybridization, structural distortion and cation electronegativity on electronic properties of ZnSnX{sub 2} (X=P, As, Sb) chalcopyrite semiconductors

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

Mishra, S.; Ganguli, B., E-mail: biplabg@nitrkl.ac.in

2013-04-15

Significant effects of p–d hybridization, structural distortion and cation-electro-negativity are found on band gap in ZnSnX{sub 2} (X=P, As, Sb). Our study suggests these compounds to be direct band gap semiconductors with band gaps of 1.23, 0.68 and 0.19 eV respectively. Lattice constants, tetragonal distortion (η), anion displacement, bond lengths and bulk moduli are calculated by Density Functional Theory based on Tight binding Linear Muffin-Tin orbital method. Our result of structural properties is in good agreement with the available experimental and other theoretical results. Calculated band gaps also agree well with the experimental works within LDA limitation. Unlike other semiconductorsmore » in the group II–IV–V{sub 2}, there is a reduction in the band gap of 0.22, 0.20 and 0.24 eV respectively in ZnSnX{sub 2} (X=P, As, Sb) due to p–d hybridization. Structural distortion decreases band gap by 0.20, 0.12 and 0.10 eV respectively. We find that cation electronegativity effect is responsible for increasing the band gap relative to their binary analogs GaInP{sub 2}, InGaAs{sub 2} and GaInSb{sub 2} respectively and increment are 0.13, 0.04 and 0.13 eV respectively. - Graphical abstract: One unit cell of ZnSnX{sub 2} (X=P, As, Sb) chalcopyrite semiconductor. Semiconductors ZnSnX{sub 2} (X=P, As, Sb) are found to be direct band gap semiconductors with band gaps 1.23, 0.68 and 0.19 eV respectively. The quantitative estimate of effects of p–d hybridization, structural distortion and cation electronegativity shows band gaps change significantly due to these effects. Highlights: ► ZnSnX{sub 2} (X=P, As, Sb) are direct band gap semiconductors. ► These have band gaps of 1.23 eV, 0.68 eV and 0.19 eV respectively. ► The band gap reduction due to p–d hybridization is 13.41%, 18.51% and 40% respectively. ► Band gap reduction due to structural distortion is 12.12%, 11.11% and 16.66% respectively. ► Band gap increases 8.38%, 3.70% and 21.31% respectively due to cation electronegativity.« less

Secondary flow vortical structures in a 180∘ elastic curved vessel with torsion under steady and pulsatile inflow conditions

NASA Astrophysics Data System (ADS)

Najjari, Mohammad Reza; Plesniak, Michael W.

2018-01-01

Secondary flow structures in a 180∘ curved pipe model of an artery are studied using particle image velocimetry. Both steady and pulsatile inflow conditions are investigated. In planar curved pipes with steady flow, multiple (two, four, six) vortices are detected. For pulsatile flow, various pairs of vortices, i.e., Dean, deformed-Dean, Lyne-type, and split-Dean, are present in the cross section of the pipe at 90∘ into the bend. The effects of nonplanar curvature (torsion) and vessel dilatation on these vortical structures are studied. Torsion distorts the symmetric secondary flows (which exist in planar curvatures) and can result in formation of more complex vortical structures. For example, the split-Dean and Lyne-type vortices with same rotation direction originating from opposite sides of the cross section tend to merge together in pulsatile flow. The vortical structures in elastic vessels with dilatation (0.61%-3.23%) are also investigated and the results are compared with rigid model results. It was found that the secondary flow structures in rigid and elastic models are similar, and hence the local compliance of the vessel does not affect the morphology of secondary flow structures.

Structure of β-AgGaO{sub 2}; ternary I–III–VI{sub 2} oxide semiconductor with a wurtzite-derived structure

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

Nagatani, Hiraku; Suzuki, Issei; Kita, Masao

2015-02-15

The structure of the wurtzite-derived β-AgGaO{sub 2} was refined by Rietveld analysis of high-resolution powder diffraction data obtained using synchrotron X-ray radiation. The space group of the crystal is Pna2{sub 1} with lattice parameters of a{sub 0}=5.56175 Å, b{sub 0}=7.14749 Å, and c{sub 0}=5.46875 Å. The deviation of O–Ag–O and M–O–M bond angles from the regular tetrahedral angle of 109.5° was very large at ∼8° and ∼11°, respectively. The electronic structure of β-AgGaO{sub 2} is discussed based on its structure, and the indirect band gap of β-AgGaO{sub 2} was related to significant tetrahedral distortion. Although β-AgGaO{sub 2} decomposes into metallicmore » silver and Ga{sub 2}O{sub 3} at a high temperature in any atmosphere, β-AgGaO{sub 2} is stable up to 690 °C under an O{sub 2} atmosphere. No direct transformation from the wurtzite-derived phase to a delafossite phase occurs in β-AgGaO{sub 2}. - Graphical abstract: Crystal structure of β-AgGaO{sub 2} was refined by Rietveld analysis. AgO{sub 4} and O(Ag,Ga){sub 4} tetrahedra are significantly distorted from ideal tetrahedron. - Highlights: • Orthorhombic β-AgGaO{sub 2} with a wurtzite-derived β-NaFeO{sub 2} structure was synthesized. • Its structure was refined by Rietveld analysis of high-resolution XRD data. • Silver and oxygen tetrahedra are significantly distorted from an ideal tetrahedron. • The extent of this tetrahedral distortion is related to the band gap nature. • β-AgGaO{sub 2} is a metastable phase but is stable up to 690 °C in an O{sub 2} atmosphere.« less

Studies of local structural distortions in strained ultrathin BaTiO3 films using scanning transmission electron microscopy.

PubMed

Park, Daesung; Herpers, Anja; Menke, Tobias; Heidelmann, Markus; Houben, Lothar; Dittmann, Regina; Mayer, Joachim

2014-06-01

Ultrathin ferroelectric heterostructures (SrTiO3/BaTiO3/BaRuO3/SrRuO3) were studied by scanning transmission electron microscopy (STEM) in terms of structural distortions and atomic displacements. The TiO2-termination at the top interface of the BaTiO3 layer was changed into a BaO-termination by adding an additional BaRuO3 layer. High-angle annular dark-field (HAADF) imaging by aberration-corrected STEM revealed that an artificially introduced BaO-termination can be achieved by this interface engineering. By using fast sequential imaging and frame-by-frame drift correction, the effect of the specimen drift was significantly reduced and the signal-to-noise ratio of the HAADF images was improved. Thus, a quantitative analysis of the HAADF images was feasible, and an in-plane and out-of-plane lattice spacing of the BaTiO3 layer of 3.90 and 4.22 Å were determined. A 25 pm shift of the Ti columns from the center of the unit cell of BaTiO3 along the c-axis was observed. By spatially resolved electron energy-loss spectroscopy studies, a reduction of the crystal field splitting (CFS, ΔL3=1.93 eV) and an asymmetric broadening of the eg peak were observed in the BaTiO3 film. These results verify the presence of a ferroelectric polarization in the ultrathin BaTiO3 film.

Non-gaussianity versus nonlinearity of cosmological perturbations.

PubMed

Verde, L

2001-06-01

Following the discovery of the cosmic microwave background, the hot big-bang model has become the standard cosmological model. In this theory, small primordial fluctuations are subsequently amplified by gravity to form the large-scale structure seen today. Different theories for unified models of particle physics, lead to different predictions for the statistical properties of the primordial fluctuations, that can be divided in two classes: gaussian and non-gaussian. Convincing evidence against or for gaussian initial conditions would rule out many scenarios and point us toward a physical theory for the origin of structures. The statistical distribution of cosmological perturbations, as we observe them, can deviate from the gaussian distribution in several different ways. Even if perturbations start off gaussian, nonlinear gravitational evolution can introduce non-gaussian features. Additionally, our knowledge of the Universe comes principally from the study of luminous material such as galaxies, but galaxies might not be faithful tracers of the underlying mass distribution. The relationship between fluctuations in the mass and in the galaxies distribution (bias), is often assumed to be local, but could well be nonlinear. Moreover, galaxy catalogues use the redshift as third spatial coordinate: the resulting redshift-space map of the galaxy distribution is nonlinearly distorted by peculiar velocities. Nonlinear gravitational evolution, biasing, and redshift-space distortion introduce non-gaussianity, even in an initially gaussian fluctuation field. I investigate the statistical tools that allow us, in principle, to disentangle the above different effects, and the observational datasets we require to do so in practice.

Ab initio molecular dynamics simulations of short-range order in Zr 50Cu 45Al 5 and Cu 50Zr 45Al 5 metallic glasses

DOE PAGES

Huang, Yuxiang; Huang, Li; Wang, C. Z.; ...

2016-02-01

Comparative analysis between Zr-rich Zr 50Cu 45Al 5 and Cu-rich Cu 50Zr 45Al 5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr 50Cu 45Al 5 and Cu 50Zr 45Al 5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons < 0,0,12,0 > is dominant, and in the Cu-rich one the distorted icosahedral orders, especially < 0,2,8,2 > and , are prominent. And the < 0,2,8,2 > polyhedra in Cu 50Zr 45Al 5 MG mainly originate from Al-centered clusters, while the < 0,0,12,0 > in Zr 50Cu 45Al 5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. Lastly, the relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr 50Cu 45Al 5.« less

Ab initio molecular dynamics simulations of short-range order in Zr50Cu45Al5 and Cu50Zr45Al5 metallic glasses

NASA Astrophysics Data System (ADS)

Huang, Yuxiang; Huang, Li; Wang, C. Z.; Kramer, M. J.; Ho, K. M.

2016-03-01

Comparative analysis between Zr-rich Zr50Cu45Al5 and Cu-rich Cu50Zr45Al5 metallic glasses (MGs) is extensively performed to locate the key structural motifs accounting for their difference of glass forming ability. Here we adopt ab initio molecular dynamics simulations to investigate the local atomic structures of Zr50Cu45Al5 and Cu50Zr45Al5 MGs. A high content of icosahedral-related (full and distorted) orders was found in both samples, while in the Zr-rich MG full icosahedrons < 0,0,12,0> is dominant, and in the Cu-rich one the distorted icosahedral orders, especially < 0,2,8,2> and < 0,2,8,1> , are prominent. And the < 0,2,8,2> polyhedra in Cu50Zr45Al5 MG mainly originate from Al-centered clusters, while the < 0,0,12,0> in Zr50Cu45Al5 derives from both Cu-centered clusters and Al-centered clusters. These difference may be ascribed to the atomic size difference and chemical property between Cu and Zr atoms. The relatively large size of Zr and large negative heat of mixing between Zr and Al atoms, enhancing the packing density and stability of metallic glass system, may be responsible for the higher glass forming ability of Zr50Cu45Al5.

Lorentz factor determination for local electric fields in semiconductor devices utilizing hyper-thin dielectrics

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

McPherson, J. W., E-mail: mcpherson.reliability@yahoo.com

The local electric field (the field that distorts, polarizes, and weakens polar molecular bonds in dielectrics) has been investigated for hyper-thin dielectrics. Hyper-thin dielectrics are currently required for advanced semiconductor devices. In the work presented, it is shown that the common practice of using a Lorentz factor of L = 1/3, to describe the local electric field in a dielectric layer, remains valid for hyper-thin dielectrics. However, at the very edge of device structures, a rise in the macroscopic/Maxwell electric field E{sub diel} occurs and this causes a sharp rise in the effective Lorentz factor L{sub eff}. At capacitor and transistor edges,more » L{sub eff} is found to increase to a value 2/3 < L{sub eff} < 1. The increase in L{sub eff} results in a local electric field, at device edge, that is 50%–100% greater than in the bulk of the dielectric. This increase in local electric field serves to weaken polar bonds thus making them more susceptible to breakage by standard Boltzmann and/or current-driven processes. This has important time-dependent dielectric breakdown (TDDB) implications for all electronic devices utilizing polar materials, including GaN devices that suffer from device-edge TDDB.« less

Early Monocular Defocus Disrupts the Normal Development of Receptive-Field Structure in V2 Neurons of Macaque Monkeys

PubMed Central

Tao, Xiaofeng; Zhang, Bin; Shen, Guofu; Wensveen, Janice; Smith, Earl L.; Nishimoto, Shinji; Ohzawa, Izumi

2014-01-01

Experiencing different quality images in the two eyes soon after birth can cause amblyopia, a developmental vision disorder. Amblyopic humans show the reduced capacity for judging the relative position of a visual target in reference to nearby stimulus elements (position uncertainty) and often experience visual image distortion. Although abnormal pooling of local stimulus information by neurons beyond striate cortex (V1) is often suggested as a neural basis of these deficits, extrastriate neurons in the amblyopic brain have rarely been studied using microelectrode recording methods. The receptive field (RF) of neurons in visual area V2 in normal monkeys is made up of multiple subfields that are thought to reflect V1 inputs and are capable of encoding the spatial relationship between local stimulus features. We created primate models of anisometropic amblyopia and analyzed the RF subfield maps for multiple nearby V2 neurons of anesthetized monkeys by using dynamic two-dimensional noise stimuli and reverse correlation methods. Unlike in normal monkeys, the subfield maps of V2 neurons in amblyopic monkeys were severely disorganized: subfield maps showed higher heterogeneity within each neuron as well as across nearby neurons. Amblyopic V2 neurons exhibited robust binocular suppression and the strength of the suppression was positively correlated with the degree of hereogeneity and the severity of amblyopia in individual monkeys. Our results suggest that the disorganized subfield maps and robust binocular suppression of amblyopic V2 neurons are likely to adversely affect the higher stages of cortical processing resulting in position uncertainty and image distortion. PMID:25297110