Thickness effects on the texture development of fluorine-doped SnO2 thin films: The role of surface and strain energy

NASA Astrophysics Data System (ADS)

Consonni, V.; Rey, G.; Roussel, H.; Bellet, D.

2012-02-01

Polycrystalline fluorine-doped SnO2 thin films have been grown by ultrasonic spray pyrolysis with a thickness varying in the range of 40 to 600 nm. A texture transition from ⟨110⟩ to ⟨100⟩ and ⟨301⟩ crystallographic orientations has experimentally been shown by x-ray diffraction measurements as film thickness is increased, showing that a process of abnormal grain growth has occurred. The texture effects are considered within a thermodynamic approach, in which the minimization of total free energy constitutes the driving force for grain growth. For very small film thickness, it is found that the ⟨110⟩ preferred orientation is due to surface energy minimization, as the (110) planes have the lowest surface energy in the rutile structure. In contrast, as film thickness is increased, the ⟨100⟩ and ⟨301⟩ crystallographic orientations are progressively predominant, owing to elastic strain energy minimization in which the anisotropic character is considered in the elastic biaxial modulus. A texture map is eventually determined, revealing the expected texture as a function of elastic strain and film thickness.

Combined application of electron backscatter diffraction and stereo-photogrammetry in fractography studies.

PubMed

Davies, P A; Randle, V

2001-10-01

The main aim of this paper is to report on recent experimental developments that have succeeded in combining electron back-scatter diffraction (EBSD) with stereo-photogrammetry, compared with two other methods for study of fracture surfaces, namely visual fractography analysis in the scanning electron microscope (SEM) and EBSD directly from facets. These approaches will be illustrated with data relating to the cleavage plane orientation analysis in a ferritic and C-Mn steel. It is demonstrated that the combined use of EBSD and stereo-photogrammetry represents a significant advance in the methodology for facet crystallography analysis. The results of point counting from fractograph characterization determined that the proportions of intergranular fracture in C-Mn and ferritic steels were 10.4% and 9.4%, respectively. The crystallographic orientation was determined directly from the fracture surface of a ferritic steel sample and produced an orientation distribution with a clear trend towards the [001] plane. A stereo-photogrammetry technique was validated using the known geometry of a Vickers hardness indent. The technique was then successfully employed to measure the macroscopic orientation of individual cleavage facets in the same reference frame as the EBSD measurements. Correlating the results of these measurements indicated that the actual crystallographic orientation of every cleavage facet identified in the steel specimens is [001].

A spherical electron-channelling pattern map for use in quartz petrofabric analysis

USGS Publications Warehouse

Lloyd, G.E.; Ferguson, C.C.

1986-01-01

Electron channelling patterns (ECP's) are formed in the scanning electron microscope (SEM) by the interaction between the incident electrons and the lattice of crystalline specimens. The patterns are unique for a particular crystallographic orientation and are therefore of considerable potential in petrofabric studies provided they can be accurately indexed. Indexing requires an ECP-map of the crystallographic stereogram or unit triangle covering all possible orientations and hence ECP patterns. Due to the presence of long-range distortions in planar ECP-maps, it is more convenient to construct the maps over a spherical surface. This also facilitates the indexing of individual ECP's. A spherical ECP-map for quartz is presented together with an example of its use in petrofabric analysis. ?? 1986.

Effect of surface crystallographic orientation on the oxidation behavior of Ni-based alloy

NASA Astrophysics Data System (ADS)

Wang, Xu; Szpunar, J. A.; Zhang, Lina

2015-02-01

Dependence of initial oxidation behavior on crystalline orientation of Haynes 230 at 900 °C was investigated by a novel method. Analysis of oxidation rate reveals that the oxide thicknesses are different for grains having different orientations. Orientation mapping was performed on oxidized specimen and grains having near {1 1 1} were easily indexed by electron backscattered diffraction. We determined that planes with deviation angle lower than 20° were all well indexed after oxidation. Results demonstrate that substrate orientation plays an important role on oxidation rate during the initial stage.

Crystallographic orientation mapping with an electron backscattered diffraction technique in (Bi, Pb)2Sr2Ca2Cu3O10 superconductor tapes

NASA Astrophysics Data System (ADS)

Tan, T. T.; Li, S.; Oh, J. T.; Gao, W.; Liu, H. K.; Dou, S. X.

2001-02-01

It is believed that grain boundaries act as weak links in limiting the critical current density (Jc) of bulk high-Tc superconductors. The weak-link problem can be greatly reduced by elimination or minimization of large-angle grain boundaries. It has been reported that the distribution of the Jc in (Bi, Pb)2Sr2Ca2Cu3O10+x (Bi2223) superconductor tapes presents a parabolic relationship in the transverse cross section of the tapes, with the lowest currents occurring at the centre of the tapes. It was proposed that the Jc distribution is strongly dependent on the local crystallographic orientation distribution of the Bi2223 oxides. However, the local three-dimensional crystallographic orientation distribution of Bi2223 crystals in (Bi, Pb)2Sr2Ca2Cu3O10+x superconductor tapes has not yet been experimentally determined. In this work, the electron backscattered diffraction technique was employed to map the crystallographic orientation distribution, determine the misorientation of grain boundaries and also map the misorientation distribution in Bi2223 superconductor tapes. Through crystallographic orientation mapping, the relationship between the crystallographic orientation distribution, the boundary misorientation distribution and the fabrication parameters may be understood. This can be used to optimize the fabrication processes thus increasing the critical current density in Bi2223 superconductor tapes.

Cryo-quenched Fe-Ni-Cr alloy single crystals: A new decorative steel

DOE PAGES

Boatner, Lynn A.; Kolopus, James A.; Lavrik, Nicolay V.; ...

2016-08-31

In this paper, a decorative steel is described that is formed by a process that is unlike that of the fabrication methods utilized in making the original Damascus steels over 2000 years ago. The decorative aspect of the steel arises from a three-dimensional surface pattern that results from cryogenically quenching polished austenitic alloy single crystals into the martensitic phase that is present below 190 K. No forging operations are involved – the mechanism is entirely based on the metallurgical phase properties of the ternary alloy. The symmetry of the decorative pattern is determined and controlled by the crystallographic orientation andmore » symmetry of the 70%Fe,15%Ni,15%Cr alloy single crystals. Finally, in addition to using “cuts” made along principal crystallographic surface directions, an effectively infinite number of other random-orientation “cuts” can be utilized to produce decorative patterns where each pattern is unique after the austenitic-to-martensitic phase transformation.« less

Control of Polarization of Vertical-Cavity Surface - Lasers

NASA Astrophysics Data System (ADS)

Sun, Decai

1995-01-01

To date, most vertical-cavity surface-emitting lasers (VCSELs) have been fabricated from structures grown on GaAs (InP) substrates oriented in the (001) crystallographic axis. For the most part, these devices have exhibited linear, but random polarization states with no definite relationship to the in-plane crystallographic axes. The control of the polarization states of these devices is important for polarization-sensitive applications. Such applications include magneto-optic disk recording and coherent detection in advanced communication systems. In this thesis, a novel approach for controlling the polarization eigen-states of VCSELs is investigated. The approach utilizes anisotropic optical properties found in quantum wells (QW) oriented in directions other than the (001) to stabilize their polarization states. Specifically, the (110) direction is chosen for this work. An analysis of the in-plane optical matrix element connected with the gain coefficient of (In,Ga)As/GaAs QW structures grown on (110) GaAs substrates is conducted. It is found that the in-plane gain distribution is elliptically anisotropic--with a maximum directed along the (110) - (110) crystallographic axis. The design and growth of (In,Ga)As/GaAs QW VCSEL structures is studied in this work. The transition wavelengths of the (001) - and (110) -oriented (In,Ga)As/GaAs QW structures are calculated using a finite QW model. Distributed Bragg reflector mirrors consisting of GaAs/AlAs quarter wave layers are modeled using a characteristic matrix method. Threshold gain, internal and differential quantum efficiencies are analyzed. The growth of III-V compounds on (110) GaAs substrates by molecular beam epitaxy is investigated. High quality materials are successfully grown on the misoriented (110) GaAs substrates tilted by 6^circ toward the (111)B surface. (In,Ga)As/GaAs QW VCSEL structures are grown on (001) and (110) GaAs substrates. (In,Ga)As/GaAs QW VCSELs are fabricated from structures grown on the (001) and (110) surfaces. Experimental characterization shows that the devices fabricated from the (110) surface exhibit stable, well-defined polarization states at room temperature; this is in contrast to the random polarization characteristics observed from the VCSELs fabricated from the (001) surface. This stability is believed to be a consequence of the predicted anisotropic gain distribution on the (110) surface. Of the two orthogonal eigen-polarizations observed, the one with the higher optical intensity is found to be aligned along the (110) - (110) crystallographic axis; this is in agreement with theoretical predictions.

Anisotropic Strain Relaxation of Graphene by Corrugation on Copper Crystal Surfaces.

PubMed

Deng, Bing; Wu, Juanxia; Zhang, Shishu; Qi, Yue; Zheng, Liming; Yang, Hao; Tang, Jilin; Tong, Lianming; Zhang, Jin; Liu, Zhongfan; Peng, Hailin

2018-05-01

Corrugation is a ubiquitous phenomenon for graphene grown on metal substrates by chemical vapor deposition, which greatly affects the electrical, mechanical, and chemical properties. Recent years have witnessed great progress in controlled growth of large graphene single crystals; however, the issue of surface roughness is far from being addressed. Here, the corrugation at the interface of copper (Cu) and graphene, including Cu step bunches (CuSB) and graphene wrinkles, are investigated and ascribed to the anisotropic strain relaxation. It is found that the corrugation is strongly dependent on Cu crystallographic orientations, specifically, the packed density and anisotropic atomic configuration. Dense Cu step bunches are prone to form on loose packed faces due to the instability of surface dynamics. On an anisotropic Cu crystal surface, Cu step bunches and graphene wrinkles are formed in two perpendicular directions to release the anisotropic interfacial stress, as revealed by morphology imaging and vibrational analysis. Cu(111) is a suitable crystal face for growth of ultraflat graphene with roughness as low as 0.20 nm. It is believed the findings will contribute to clarifying the interplay between graphene and Cu crystal faces, and reducing surface roughness of graphene by engineering the crystallographic orientation of Cu substrates. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

In-situ observation of the temperature and orientation dependence of the surface concentration of Ni adatoms deposited on Pd

NASA Astrophysics Data System (ADS)

Zimnik, Samantha; Dickmann, Marcel; Hugenschmidt, Christoph

2017-10-01

We report the direct observation of the in-situ temperature-dependent migration of Ni adatoms in Pd using Positron annihilation induced Auger Electron Spectroscopy (PAES). For this study, a single atomic layer of Ni was grown on Pd with the crystallographic orientations Pd(111), Pd(110) and Pd(100). The sample temperature was increased from room temperature to 350 °C and the intensity of the Ni and Pd signal was evaluated from the recorded PAES spectra. Due to the outstanding surface sensitivity of PAES a clear tendency for Pd segregation at the surface was observed for all samples. Moreover the activation temperature T0 for surface segregation was found to depend strongly on the surface orientation: We determined T0 to 172± 4 °C, 261± 12 °C and 326± 11 °C for Pd(111), Pd(100) and Pd(110), respectively.

Final Report: DOE Award Number: DE-SC0006398, University of CA, San Diego

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

Cha, Jennifer

The focus of the proposed research is to direct the assembly of single or binary nanoparticles into meso- or macroscale three-dimensional crystals of any desired configuration and crystallographic orientation without using prohibitively expensive lithographic processes. The epitaxial nucleation of defect-free, surface-bound bulk single crystals will revolutionize technologies for energy to generate new types of solar cells that yield maximum conversion efficiencies. It has been proposed that having a nanostructured bulk hetero-interface will enable efficient charge-carrier separations, similar to organic based heterojunction cells but with potential improvements, including thermal and long-term stability, tunability of energy levels, large adsorption coefficients and carriermore » multiplication. However, engineering such devices requires nanoscale control and ordering in both 2- and 3-dimensions over macroscopic areas and this has yet to be achieved. In Nature, bulk organic and inorganic materials are arranged into precise and ordered programmed assemblies through the sequestration of raw materials into confined spaces and association through highly specific non-covalent interactions between biomolecules. Using similar strategies, the proposed research will focus on confining metal and semiconductor nanocrystals to pre-determined surface patterns and controlling their arrangement through tunable, orthogonal biomolecular binding. Once a perfect two-dimensional seed layer has been constructed, successive layers of single nanocrystals will be nucleated epitaxially with long-range order and tunable crystallographic orientations. The proposed research exploits the ability of biomolecules to bind specific targets in a tunable, orthogonal, multivalent, and reversible manner to the arrangements of DNA-nanoparticle conjugates on chemically defined surfaces. Through careful balance of the attractive and repulsive forces between the particles, the array, and the outside surface, it is envisioned that single or mixed nanoparticles can be packed to adopt uniform crystal orientation in two and three dimensions from simple mixing and annealing of biomolecule-nanoparticle conjugates with biomolecule-stamped surfaces. To control the crystallographic alignment of each particle with its neighbors, the nanoparticles will be assembled using a mixture of non-covalent biomolecular interactions. To create solar cells in which layers of donor and acceptor nanocrystals that are not only oriented normal to the top and bottom electrodes but are also arranged in a checkerboard pattern, multicomponent nanocrystals (e.g. CdSe, CdTe) will be conjugated with biochemical linkers such that only interactions between the CdTe and CdSe promote particle packing within the array. The proposed research will: (1) elucidate the role of single and binary cooperative particle-DNA interactions in influencing nanoparticle crystallographic orientation in two and three dimensions; (2) understand how confinement of nanoparticles on patterned arrays of biomolecules and modification of the surrounding substrate can nucleate long-range order over macroscopic areas via predefined grain boundaries; and (3) synthesize and characterize DNA conjugated semiconductor nanocrystals and assemble them into 2- and 3-D binary superlattice arrays for photovoltaics.« less

Preferred crystallographic orientation in the ice I ← II transformation and the flow of ice II

USGS Publications Warehouse

Bennett, K.; Wenk, H.-R.; Durham, W.B.; Stern, L.A.; Kirby, S.H.

1997-01-01

The preferred crystallographic orientation developed during the ice I ← II transformation and during the plastic flow of ice II was measured in polycrystalline deuterium oxide (D2O) specimens using low-temperature neutron diffraction. Samples partially transformed from ice I to II under a non-hydrostatic stress developed a preferred crystallographic orientation in the ice II. Samples of pure ice II transformed from ice I under a hydrostatic stress and then when compressed axially, developed a strong preferred orientation of compression axes parallel to (1010). A match to the observed preferred orientation using the viscoplastic self-consistent theory was obtained only when (1010) [0001] was taken as the predominant slip system in ice II.

Sensitivity of Fermi level position at Ga-polar, N-polar, and nonpolar m-plane GaN surfaces to vacuum and air ambient

NASA Astrophysics Data System (ADS)

Janicki, Łukasz; Ramírez-López, Manolo; Misiewicz, Jan; Cywiński, Grzegorz; Boćkowski, Michał; Muzioł, Grzegorz; Chèze, Caroline; Sawicka, Marta; Skierbiszewski, Czesław; Kudrawiec, Robert

2016-05-01

Ga-polar, N-polar, and nonpolar m-plane GaN UN+ structures have been examined in air and vacuum ambient by contactless electroreflectance (CER). This technique is very sensitive to the surface electric field that varies with the Fermi level position at the surface. For UN+ GaN structures [i.e., GaN (undoped)/GaN (n-type)/substrate], a homogeneous built-in electric field is expected in the undoped GaN layer that is manifested by Franz-Keldysh oscillation (FKO) in CER spectra. A clear change in FKO has been observed in CER spectra for N-polar and nonpolar m-plane structures when changing from air to vacuum ambient. This means that those surfaces are very sensitive to ambient atmosphere. In contrast to that, only a small change in FKO can be seen in the Ga-polar structure. This clearly shows that the ambient sensitivity of the Fermi level position at the GaN surface varies with the crystallographic orientation and is very high for N-polar and nonpolar m-plane surfaces. This feature of the N-polar and nonpolar m-plane surfaces can be very important for GaN-based devices grown on these crystallographic orientations and can be utilized in some of the devices, e.g., sensors.

Realignment of Nanocrystal Aggregates into Single Crystals as a Result of Inherent Surface Stress

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

Liu, Zhaoming; Pan, Haihua; Zhu, Genxing

2016-07-19

Assembly of nanoparticles building blocks during single crystal growth is widely observed in both natural and synthetic environments. Although this form of non-classical crystallization is generally described by oriented attachment, random aggregation of building blocks leading to single crystal products is also observed, but the mechanism of crystallographic realignment is unknown. We herein reveal that random attachment during aggregation-based growth initially produces a non-oriented growth front. Subsequent evolution of the orientation is driven by the inherent surface stress applied by the disordered surface layer and results in single crystal formation via grain boundary migration. This mechanism is corroborated by measurementsmore » of orientation rate vs external stress, demonstrating a predictive relationship between the two. These findings advance our understanding of aggregation-based growth of natural minerals by nanocrystals, and suggest an approach to material synthesis that takes advantage of stress induced co-alignment.« less

Role of Different Kinds of Boundaries Against Cleavage Crack Propagation in Low-Temperature Embrittlement of Low-Carbon Martensitic Steel

NASA Astrophysics Data System (ADS)

Tsuboi, Mizuki; Shibata, Akinobu; Terada, Daisuke; Tsuji, Nobuhiro

2017-07-01

The present paper investigated the relationship between low-temperature embrittlement and microstructure of lath martensite in a low-carbon steel from both microstructural and crystallographic points of view. The fracture surface of the specimen after the miniaturized Charpy impact test at 98 K (-175 °C) mainly consisted of cleavage fracture facets parallel to crystallographic {001} planes of martensite. Through the crystallographic orientation analysis of micro-crack propagation, we found that the boundaries which separated different martensite variants having large misorientation angles of {001} cleavage planes could inhibit crack propagation. It was then concluded that the size of the aggregations of martensite variants belonging to the same Bain deformation group could control the low-temperature embrittlement of martensitic steels.

Microstructure, microtexture and precipitation in the ultrafine-grained surface layer of an Al-Zn-Mg-Cu alloy processed by sliding friction treatment

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

Chen, Yanxia

2017-01-15

Precipitate redistribution and texture evolution are usually two concurrent aspects accompanying grain refinement induced by various surface treatment. However, the detailed precipitate redistribution characteristics and process, as well as crystallographic texture in the surface refined grain layer, are still far from full understanding. In this study, we focused on the microstructural and crystallographic features of the sliding friction treatment (SFT) induced surface deformation layer in a 7050 aluminum alloy. With the combination of transmission electron microscopy (TEM) and high angle angular dark field scanning TEM (HAADF-STEM) observations, a surface ultrafine grain (UFG) layer composed of both equiaxed and lamellar ultrafinemore » grains and decorated by high density of coarse grain boundary precipitates (GBPs) were revealed. Further precession electron diffraction (PED) assisted orientation mapping unraveled that high angle grain boundaries rather than low angle grain boundaries are the most favorable nucleation sites for GBPs. The prominent precipitate redistribution can be divided into three successive and interrelated stages, i.e. the mechanically induced precipitate dissolution, solute diffusion and reprecipitation. The quantitative prediction based on pipe diffusion along dislocations and grain boundary diffusion proved the distribution feasibility of GBPs around UFGs. Based on PED and electron backscatter diffraction (EBSD) analyses, the crystallographic texture of the surface UFG layer was identified as a shear texture composed of major rotated cube texture (001) 〈110〉 and minor (111) 〈112〉, while that of the adjoining lamellar coarse grained matrix was pure brass. The SFT induced surface severe shear deformation is responsible for texture evolution. - Highlights: •The surface ultrafine grain layer in a 7050 aluminum alloy was focused. •Precipitate redistribution and texture evolution were discussed. •The quantitative prediction proved the distribution feasibility of GBPs. •Precession electron diffraction orientation mapping showed a shear texture.« less

Orientational anisotropy and interfacial transport in polycrystals

NASA Astrophysics Data System (ADS)

Moghadam, M. M.; Rickman, J. M.; Harmer, M. P.; Chan, H. M.

2016-04-01

Interfacial diffusion is governed to a large degree by geometric parameters that are determined by crystallographic orientation. In this study, we assess the impact of orientational anisotropy on mass transport at internal interfaces, focusing on the role of preferred crystallographic orientation (i.e., texture) on mass diffusion in a polycrystal. More specifically, we perform both numerical and analytical studies of steady-state diffusion for polycrystals having various grain-orientation distributions. By relating grain misorientation to grain-boundary energies and, via the Borisov relation, to the diffusivity, we link microstructure variability to kinetics. Our aim is to correlate shape features of the orientation distribution, such as the location and shapes of peaks, with the calculated effective diffusivity. Finally, we discuss the role of crystallographic constraints, such as those associated with grain junctions, in determining the effective diffusivity of a polycrystal.

Control of crystallographic texture and surface morphology of Pt/Tio2 templates for enhanced PZT thin film texture.

PubMed

Fox, Austin J; Drawl, Bill; Fox, Glen R; Gibbons, Brady J; Trolier-McKinstry, Susan

2015-01-01

Optimized processing conditions for Pt/TiO2/SiO2/Si templating electrodes were investigated. These electrodes are used to obtain [111] textured thin film lead zirconate titanate (Pb[ZrxTi1-x ]O3 0 ≤ x ≤ 1) (PZT). Titanium deposited by dc magnetron sputtering yields [0001] texture on a thermally oxidized Si wafer. It was found that by optimizing deposition time, pressure, power, and the chamber pre-conditioning, the Ti texture could be maximized while maintaining low surface roughness. When oxidized, titanium yields [100]-oriented rutile. This seed layer has as low as a 4.6% lattice mismatch with [111] Pt; thus, it is possible to achieve strongly oriented [111] Pt. The quality of the orientation and surface roughness of the TiO2 and the Ti directly affect the achievable Pt texture and surface morphology. A transition between optimal crystallographic texture and the smoothest templating surface occurs at approximately 30 nm of original Ti thickness (45 nm TiO2). This corresponds to 0.5 nm (2 nm for TiO2) rms roughness as determined by atomic force microscopy and a full-width at half-maximum (FWHM) of the rocking curve 0002 (200) peak of 5.5/spl degrees/ (3.1/spl degrees/ for TiO2). A Pb[Zr0.52Ti 0.48]O3 layer was deposited and shown to template from the textured Pt electrode, with a maximum [111] Lotgering factor of 87% and a minimum 111 FWHM of 2.4/spl degrees/ at approximately 30 nm of original Ti.

Effect of Ultrasonic Surface Treatment on the Transparency and Orientation of Fresnoite Surface Crystallization

NASA Astrophysics Data System (ADS)

Endo, A.; Sakida, S.; Benino, Y.; Nanba, T.

2011-10-01

Surface crystallized glass ceramics with fresnoite (Ba2TiSi2O8) phase were prepared by conventional heat treatment of 30BaO-20TiO2-50SiO2 glass together with ultrasonic surface treatment (UST) technique. The precursor glass was fully crystallized in a bulk form without any cracks, and the optical transparency and crystallographic orientation of the crystalline layers were evaluated by UV-Vis spectroscopy and XRD diffraction analyses, respectively. These properties were both enhanced significantly by applying UST using fresnoite/water suspension before the crystallization process, which is advantage for nonlinear optical applications of bulk glass ceramics. The effects of UST on the crystallization behavior were investigated by applying UST with various conditions.

Unidirectional endotaxial cobalt di-silicide nanowires on Si(110) substrates

NASA Astrophysics Data System (ADS)

Mahato, J. C.; Das, Debolina; Banu, Nasrin; Satpati, Biswarup; Dev, B. N.

2017-10-01

Self-organized growth of well-ordered endotaxial silicide nanowires (NWs) on clean Si(110) surfaces has been investigated by in situ scanning tunneling microscopy (STM) and transmission electron microscopy (TEM). Co deposition on clean Si(110) reconstructed surfaces at ∼600 °C produces unidirectional CoSi2 NWs by reaction of cobalt with the hot silicon substrate. STM investigations reveal four major types of distinct NWs, all growing along the [-110] in-plane direction except one type growing along the in-plane [-113] direction. There are also some nanodots. The cross-sectional TEM measurements show that the unidirectional NWs are of two types—flat-top and ridged. The NWs grow not only on the substrate but also into the substrate. CoSi2 in flat top NWs are in the same crystallographic orientation as the substrate Si and the buried interfaces between CoSi2 and Si are A-type. In the ridged NWs CoSi2 and Si are in different crystallographic orientations and the interfaces are B-type. The ridged NWs are in general wider and grow deeper into the substrate.

Unidirectional endotaxial cobalt di-silicide nanowires on Si(110) substrates.

PubMed

Mahato, J C; Das, Debolina; Banu, Nasrin; Satpati, Biswarup; Dev, B N

2017-10-20

Self-organized growth of well-ordered endotaxial silicide nanowires (NWs) on clean Si(110) surfaces has been investigated by in situ scanning tunneling microscopy (STM) and transmission electron microscopy (TEM). Co deposition on clean Si(110) reconstructed surfaces at ∼600 °C produces unidirectional CoSi 2 NWs by reaction of cobalt with the hot silicon substrate. STM investigations reveal four major types of distinct NWs, all growing along the [-110] in-plane direction except one type growing along the in-plane [-113] direction. There are also some nanodots. The cross-sectional TEM measurements show that the unidirectional NWs are of two types-flat-top and ridged. The NWs grow not only on the substrate but also into the substrate. CoSi 2 in flat top NWs are in the same crystallographic orientation as the substrate Si and the buried interfaces between CoSi 2 and Si are A-type. In the ridged NWs CoSi 2 and Si are in different crystallographic orientations and the interfaces are B-type. The ridged NWs are in general wider and grow deeper into the substrate.

Advanced fabrication of single-crystalline silver nanopillar on SiO{sub 2} substrate

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

Mori, Tomohiro, E-mail: tomohiro-mori@wakayama-kg.jp, E-mail: kenzo@eng.kagawa-u.ac.jp; Industrial Technology Center of Wakayama Prefecture, Ogura 60, Wakayama 649-6261; Tanaka, Yasuhiro

2016-01-25

Nanoscale crystallographic textures have received very little attention in research on surface plasmons using metallic nanostructures. A single-crystalline metallic nanostructure with a controlled crystallographic texture is expected to reduce optical losses. We elucidated the grain growth mechanism in silver thin films deposited on a highly transparent SiO{sub 2} substrate by electron backscatter diffraction methods with nanoscale resolution. At higher substrate temperatures, the grain growth was facilitated but the preferred orientation was not achieved. Moreover, we fabricated a single-crystalline silver nanopillar in a (111)-oriented large growing grain, which was controlled by varying the substrate temperature during film deposition by focused ion-beammore » milling. Furthermore, the light intensity of the scattering spectrum was measured for a single-crystalline silver nanopillar (undersurface diameter: 200 nm) for which surface plasmon resonance was observed. The single-crystalline silver nanopillar exhibits a stronger and sharper spectrum than the polycrystalline silver nanopillar. These results can be applied to the direct fabrication of a single-crystalline silver nanopillar using only physical processing.« less

Intermediate Bandgap Solar Cells From Nanostructured Silicon

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

Black, Marcie

2014-10-30

This project aimed to demonstrate increased electronic coupling in silicon nanostructures relative to bulk silicon for the purpose of making high efficiency intermediate bandgap solar cells using silicon. To this end, we formed nanowires with controlled crystallographic orientation, small diameter, <111> sidewall faceting, and passivated surfaces to modify the electronic band structure in silicon by breaking down the symmetry of the crystal lattice. We grew and tested these silicon nanowires with <110>-growth axes, which is an orientation that should produce the coupling enhancement.

On three-dimensional misorientation spaces.

PubMed

Krakow, Robert; Bennett, Robbie J; Johnstone, Duncan N; Vukmanovic, Zoja; Solano-Alvarez, Wilberth; Lainé, Steven J; Einsle, Joshua F; Midgley, Paul A; Rae, Catherine M F; Hielscher, Ralf

2017-10-01

Determining the local orientation of crystals in engineering and geological materials has become routine with the advent of modern crystallographic mapping techniques. These techniques enable many thousands of orientation measurements to be made, directing attention towards how such orientation data are best studied. Here, we provide a guide to the visualization of misorientation data in three-dimensional vector spaces, reduced by crystal symmetry, to reveal crystallographic orientation relationships. Domains for all point group symmetries are presented and an analysis methodology is developed and applied to identify crystallographic relationships, indicated by clusters in the misorientation space, in examples from materials science and geology. This analysis aids the determination of active deformation mechanisms and evaluation of cluster centres and spread enables more accurate description of transformation processes supporting arguments regarding provenance.

On three-dimensional misorientation spaces

NASA Astrophysics Data System (ADS)

Krakow, Robert; Bennett, Robbie J.; Johnstone, Duncan N.; Vukmanovic, Zoja; Solano-Alvarez, Wilberth; Lainé, Steven J.; Einsle, Joshua F.; Midgley, Paul A.; Rae, Catherine M. F.; Hielscher, Ralf

2017-10-01

Determining the local orientation of crystals in engineering and geological materials has become routine with the advent of modern crystallographic mapping techniques. These techniques enable many thousands of orientation measurements to be made, directing attention towards how such orientation data are best studied. Here, we provide a guide to the visualization of misorientation data in three-dimensional vector spaces, reduced by crystal symmetry, to reveal crystallographic orientation relationships. Domains for all point group symmetries are presented and an analysis methodology is developed and applied to identify crystallographic relationships, indicated by clusters in the misorientation space, in examples from materials science and geology. This analysis aids the determination of active deformation mechanisms and evaluation of cluster centres and spread enables more accurate description of transformation processes supporting arguments regarding provenance.

Inheritance of Crystallographic Orientation during Lithiation/Delithiation Processes of Single-Crystal α-Fe2O3 Nanocubes in Lithium-Ion Batteries.

PubMed

Ma, Xiaowei; Zhang, Manyu; Liang, Chongyun; Li, Yuesheng; Wu, Jingjing; Che, Renchao

2015-11-04

Iron oxides are very promising anode materials based on conversion reactions for lithium-ion batteries (LIBs). During conversion processes, the crystal structure and composition of the electrode material are drastically changed. Surprisingly, in our study, inheritance of a crystallographic orientation was found during lithiation/delithiation processes of single-crystal α-Fe2O3 nanocubes by ex situ transmission electron microscopy. Single-crystal α-Fe2O3 was first transformed into numerous Fe nanograins embedded in a Li2O matrix, and then the conversion between Fe and FeO nanograins became the main reversible electrochemical reaction for energy storage. Interestingly, these Fe/FeO nanograins had almost the same crystallographic orientation, indicating that the lithiated/delithiated products can inherit the crystallographic orientation of single-crystal α-Fe2O3. This finding is important for understanding the detailed electrochemical conversion processes of iron oxides, and this feature may also exist during lithiation/delithiation processes of other transition-metal oxides.

Impact of the Crystallite Orientation Distribution on Exciton Transport in Donor-Acceptor Conjugated Polymers.

PubMed

Ayzner, Alexander L; Mei, Jianguo; Appleton, Anthony; DeLongchamp, Dean; Nardes, Alexandre; Benight, Stephanie; Kopidakis, Nikos; Toney, Michael F; Bao, Zhenan

2015-12-30

Conjugated polymers are widely used materials in organic photovoltaic devices. Owing to their extended electronic wave functions, they often form semicrystalline thin films. In this work, we aim to understand whether distribution of crystallographic orientations affects exciton diffusion using a low-band-gap polymer backbone motif that is representative of the donor/acceptor copolymer class. Using the fact that the polymer side chain can tune the dominant crystallographic orientation in the thin film, we have measured the quenching of polymer photoluminescence, and thus the extent of exciton dissociation, as a function of crystal orientation with respect to a quenching substrate. We find that the crystallite orientation distribution has little effect on the average exciton diffusion length. We suggest several possibilities for the lack of correlation between crystallographic texture and exciton transport in semicrystalline conjugated polymer films.

Crystallographic orientation inhomogeneity and crystal splitting in biogenic calcite

PubMed Central

Checa, Antonio G.; Bonarski, Jan T.; Willinger, Marc G.; Faryna, Marek; Berent, Katarzyna; Kania, Bogusz; González-Segura, Alicia; Pina, Carlos M.; Pospiech, Jan; Morawiec, Adam

2013-01-01

The calcitic prismatic units forming the outer shell of the bivalve Pinctada margaritifera have been analysed using scanning electron microscopy–electron back-scatter diffraction, transmission electron microscopy and atomic force microscopy. In the initial stages of growth, the individual prismatic units are single crystals. Their crystalline orientation is not consistent but rather changes gradually during growth. The gradients in crystallographic orientation occur mainly in a direction parallel to the long axis of the prism, i.e. perpendicular to the shell surface and do not show preferential tilting along any of the calcite lattice axes. At a certain growth stage, gradients begin to spread and diverge, implying that the prismatic units split into several crystalline domains. In this way, a branched crystal, in which the ends of the branches are independent crystalline domains, is formed. At the nanometre scale, the material is composed of slightly misoriented domains, which are separated by planes approximately perpendicular to the c-axis. Orientational gradients and splitting processes are described in biocrystals for the first time and are undoubtedly related to the high content of intracrystalline organic molecules, although the way in which these act to induce the observed crystalline patterns is a matter of future research. PMID:23804442

Crystallographic orientation of the c-axis of biological apatite as a new index of the quality of subchondral bone in knee joint osteoarthritis.

PubMed

Lee, Jee-Wook; Kobayashi, Akio; Nakano, Takayoshi

2017-05-01

The aim of the present study was to investigate the preferred orientation of biological apatite (BAp) as a new index of the quality of subchondral bone (SB) in knee joint osteoarthritis (OA). Ten OA and five normal knee joints were obtained. Thickness, quantity and bone mineral density (BMD) of SB were analyzed at the medial condyle of the femur in dry conditions by peripheral quantitative computed tomography. In addition, the preferred crystallographic orientation of the c-axis of BAp was evaluated as bone quality parameter using a microbeam X-ray diffractometer technique. BMD and thickness of SB were significantly increased in OA specimens compared to normal knee specimens (P < 0.01), and the preferred orientation of the c-axis of BAp along the normal direction of SB surface was significantly higher in OA specimens (P < 0.01), reflecting the change in stress of concentration in the pathological portion without cartilage. SB sclerosis in OA results in both proliferation of bone tissues and enhanced degree of preferential alignment of the c-axis of BAp. Our findings could have major implications for the diagnosis of clinical studies, including pathologic elucidation in OA.

Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry

PubMed Central

2017-01-01

The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations. PMID:28094977

Crystallographic Mapping of Guided Nanowires by Second Harmonic Generation Polarimetry.

PubMed

Neeman, Lior; Ben-Zvi, Regev; Rechav, Katya; Popovitz-Biro, Ronit; Oron, Dan; Joselevich, Ernesto

2017-02-08

The growth of horizontal nanowires (NWs) guided by epitaxial and graphoepitaxial relations with the substrate is becoming increasingly attractive owing to the possibility of controlling their position, direction, and crystallographic orientation. In guided NWs, as opposed to the extensively characterized vertically grown NWs, there is an increasing need for understanding the relation between structure and properties, specifically the role of the epitaxial relation with the substrate. Furthermore, the uniformity of crystallographic orientation along guided NWs and over the substrate has yet to be checked. Here we perform highly sensitive second harmonic generation (SHG) polarimetry of polar and nonpolar guided ZnO NWs grown on R-plane and M-plane sapphire. We optically map large areas on the substrate in a nondestructive way and find that the crystallographic orientations of the guided NWs are highly selective and specific for each growth direction with respect to the substrate lattice. In addition, we perform SHG polarimetry along individual NWs and find that the crystallographic orientation is preserved along the NW in both polar and nonpolar NWs. While polar NWs show highly uniform SHG along their axis, nonpolar NWs show a significant change in the local nonlinear susceptibility along a few micrometers, reflected in a reduction of 40% in the ratio of the SHG along different crystal axes. We suggest that these differences may be related to strain accumulation along the nonpolar wires. We find SHG polarimetry to be a powerful tool to study both selectivity and uniformity of crystallographic orientations of guided NWs with different epitaxial relations.

Correlation between crystallographic anisotropy and dendritic orientation selection of binary magnesium alloys.

PubMed

Du, Jinglian; Guo, Zhipeng; Zhang, Ang; Yang, Manhong; Li, Mei; Xiong, Shoumei

2017-10-19

Both synchrotron X-ray tomography and EBSD characterization revealed that the preferred growth directions of magnesium alloy dendrite change as the type and amount of solute elements. Such growth behavior was further investigated by evaluating the orientation-dependent surface energy and the subsequent crystallographic anisotropy via ab-initio calculations based on density functional theory and hcp lattice structure. It was found that for most binary magnesium alloys, the preferred growth direction of the α-Mg dendrite in the basal plane is always [Formula: see text], and independent on either the type or concentration of the additional elements. In non-basal planes, however, the preferred growth direction is highly dependent on the solute concentration. In particular, for Mg-Al alloys, this direction changes from [Formula: see text] to [Formula: see text] as the Al-concentration increased, and for Mg-Zn alloys, this direction changes from [Formula: see text] to [Formula: see text] or [Formula: see text] as the Zn-content varied. Our results provide a better understanding on the dendritic orientation selection and morphology transition of magnesium alloys at the atomic level.

Effects of 3 dimensional crystal geometry and orientation on 1D and 2D time-scale determinations of magmatic processes using olivine and orthopyroxene

NASA Astrophysics Data System (ADS)

Shea, Thomas; Krimer, Daniel; Costa, Fidel; Hammer, Julia

2014-05-01

One of the achievements in recent years in volcanology is the determination of time-scales of magmatic processes via diffusion in minerals and its addition to the petrologists' and volcanologists' toolbox. The method typically requires one-dimensional modeling of randomly cut crystals from two-dimensional thin sections. Here we address the question whether using 1D (traverse) or 2D (surface) datasets exploited from randomly cut 3D crystals introduces a bias or dispersion in the time-scales estimated, and how this error can be improved or eliminated. Computational simulations were performed using a concentration-dependent, finite-difference solution to the diffusion equation in 3D. The starting numerical models involved simple geometries (spheres, parallelepipeds), Mg/Fe zoning patterns (either normal or reverse), and isotropic diffusion coefficients. Subsequent models progressively incorporated more complexity, 3D olivines possessing representative polyhedral morphologies, diffusion anisotropy along the different crystallographic axes, and more intricate core-rim zoning patterns. Sections and profiles used to compare 1, 2 and 3D diffusion models were selected to be (1) parallel to the crystal axes, (2) randomly oriented but passing through the olivine center, or (3) randomly oriented and sectioned. Results show that time-scales estimated on randomly cut traverses (1D) or surfaces (2D) can be widely distributed around the actual durations of 3D diffusion (~0.2 to 10 times the true diffusion time). The magnitude over- or underestimations of duration are a complex combination of the geometry of the crystal, the zoning pattern, the orientation of the cuts with respect to the crystallographic axes, and the degree of diffusion anisotropy. Errors on estimated time-scales retrieved from such models may thus be significant. Drastic reductions in the uncertainty of calculated diffusion times can be obtained by following some simple guidelines during the course of data collection (i.e. selection of crystals and concentration profiles, acquisition of crystallographic orientation data), thus allowing derivation of robust time-scales.

On three-dimensional misorientation spaces

PubMed Central

Bennett, Robbie J.; Vukmanovic, Zoja; Solano-Alvarez, Wilberth; Lainé, Steven J.; Einsle, Joshua F.; Midgley, Paul A.; Rae, Catherine M. F.; Hielscher, Ralf

2017-01-01

Determining the local orientation of crystals in engineering and geological materials has become routine with the advent of modern crystallographic mapping techniques. These techniques enable many thousands of orientation measurements to be made, directing attention towards how such orientation data are best studied. Here, we provide a guide to the visualization of misorientation data in three-dimensional vector spaces, reduced by crystal symmetry, to reveal crystallographic orientation relationships. Domains for all point group symmetries are presented and an analysis methodology is developed and applied to identify crystallographic relationships, indicated by clusters in the misorientation space, in examples from materials science and geology. This analysis aids the determination of active deformation mechanisms and evaluation of cluster centres and spread enables more accurate description of transformation processes supporting arguments regarding provenance. PMID:29118660

Reorientations, relaxations, metastabilities, and multidomains of skyrmion lattices

NASA Astrophysics Data System (ADS)

Bannenberg, L. J.; Qian, F.; Dalgliesh, R. M.; Martin, N.; Chaboussant, G.; Schmidt, M.; Schlagel, D. L.; Lograsso, T. A.; Wilhelm, H.; Pappas, C.

2017-11-01

Magnetic skyrmions are nanosized topologically protected spin textures with particlelike properties. They can form lattices perpendicular to the magnetic field, and the orientation of these skyrmion lattices with respect to the crystallographic lattice is governed by spin-orbit coupling. By performing small-angle neutron scattering measurements, we investigate the coupling between the crystallographic and skyrmion lattices in both Cu2OSeO3 and the archetype chiral magnet MnSi. The results reveal that the orientation of the skyrmion lattice is primarily determined by the magnetic field direction with respect to the crystallographic lattice. In addition, it is also influenced by the magnetic history of the sample, which can induce metastable lattices. Kinetic measurements show that these metastable skyrmion lattices may or may not relax to their equilibrium positions under macroscopic relaxation times. Furthermore, multidomain lattices may form when two or more equivalent crystallographic directions are favored by spin-orbit coupling and oriented perpendicular to the magnetic field.

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

Bannenberg, L. J.; Qian, F.; Dalgliesh, R. M.

Magnetic skyrmions are nanosized topologically protected spin textures with particlelike properties. They can form lattices perpendicular to the magnetic field, and the orientation of these skyrmion lattices with respect to the crystallographic lattice is governed by spin-orbit coupling. By performing small-angle neutron scattering measurements, we investigate the coupling between the crystallographic and skyrmion lattices in both Cu 2OSeO 3 and the archetype chiral magnet MnSi. The results reveal that the orientation of the skyrmion lattice is primarily determined by the magnetic field direction with respect to the crystallographic lattice. In addition, it is also influenced by the magnetic history ofmore » the sample, which can induce metastable lattices. Kinetic measurements show that these metastable skyrmion lattices may or may not relax to their equilibrium positions under macroscopic relaxation times. Moreover, multidomain lattices may form when two or more equivalent crystallographic directions are favored by spin-orbit coupling and oriented perpendicular to the magnetic field.« less

Hexahedron Prism-Anchored Octahedronal CeO2: Crystal Facet-Based Homojunction Promoting Efficient Solar Fuel Synthesis.

PubMed

Li, Ping; Zhou, Yong; Zhao, Zongyan; Xu, Qinfeng; Wang, Xiaoyong; Xiao, Min; Zou, Zhigang

2015-08-05

An unprecedented, crystal facet-based CeO2 homojunction consisting of hexahedron prism-anchored octahedron with exposed prism surface of {100} facets and octahedron surface of {111} facets was fabricated through solution-based crystallographic-oriented epitaxial growth. The photocatalysis experiment reveals that growth of the prism arm on octahedron allows to activate inert CeO2 octahedron for an increase in phototocatalytic reduction of CO2 into methane. The pronounced photocatalytic performance is attributed to a synergistic effect of the following three factors: (1) band alignment of the {100} and {111} drives electrons and holes to octahedron and prism surfaces, respectively, aiming to reach the most stable energy configuration and leading to a spatial charge separation for long duration; (2) crystallographic-oriented epitaxial growth of the CeO2 hexahedron prism arm on the octahedron verified by the interfacial lattice fringe provides convenient and fast channels for the photogenerated carrier transportation between two units of homojuntion; (3) different effective mass of electrons and holes on {100} and {111} faces leads to high charge carrier mobility, more facilitating the charge separation. The proposed facet-based homojunction in this work may provide a new concept for the efficient separation and fast transfer of photoinduced charge carriers and enhancement of the photocatalytic performance.

Study on Crystallographic Orientation Effect on Surface Generation of Aluminum in Nano-cutting

NASA Astrophysics Data System (ADS)

Xu, Feifei; Fang, Fengzhou; Zhu, Yuanqing; Zhang, Xiaodong

2017-04-01

The material characteristics such as size effect are one of the most important factors that could not be neglected in cutting the material at nanoscale. The effects of anisotropic nature of single crystal materials in nano-cutting are investigated employing the molecular dynamics simulation. Results show that the size effect of the plastic deformation is based on different plastic carriers, such as the twin, stacking faults, and dislocations. The minimum uncut chip thickness is dependent on cutting direction, where even a negative value is obtained when the cutting direction is {110}<001>. It also determines the material deformation and removal mechanism (e.g., shearing, extruding, and rubbing mechanism) with a decrease in uncut chip thickness. When material is deformed by shearing, the primary shearing zone expands from the stagnation point or the tip of stagnation zone. When a material is deformed by extruding and rubbing, the primary deformation zone almost parallels to the cutting direction and expands from the bottom of the cutting edge merging with the tertiary deformation zone. The generated surface quality relates to the crystallographic orientation and the minimum uncut chip thickness. The cutting directions of {110}<001>, {110}<1-10>, and {111}<1-10>, whose minimum uncut chip thickness is relatively small, have better surface qualities compared to the other cutting direction.

Study on Crystallographic Orientation Effect on Surface Generation of Aluminum in Nano-cutting.

PubMed

Xu, Feifei; Fang, Fengzhou; Zhu, Yuanqing; Zhang, Xiaodong

2017-12-01

The material characteristics such as size effect are one of the most important factors that could not be neglected in cutting the material at nanoscale. The effects of anisotropic nature of single crystal materials in nano-cutting are investigated employing the molecular dynamics simulation. Results show that the size effect of the plastic deformation is based on different plastic carriers, such as the twin, stacking faults, and dislocations. The minimum uncut chip thickness is dependent on cutting direction, where even a negative value is obtained when the cutting direction is {110}<001>. It also determines the material deformation and removal mechanism (e.g., shearing, extruding, and rubbing mechanism) with a decrease in uncut chip thickness. When material is deformed by shearing, the primary shearing zone expands from the stagnation point or the tip of stagnation zone. When a material is deformed by extruding and rubbing, the primary deformation zone almost parallels to the cutting direction and expands from the bottom of the cutting edge merging with the tertiary deformation zone. The generated surface quality relates to the crystallographic orientation and the minimum uncut chip thickness. The cutting directions of {110}<001>, {110}<1-10>, and {111}<1-10>, whose minimum uncut chip thickness is relatively small, have better surface qualities compared to the other cutting direction.

Effects of Different Surfactants on Structural, Tribological and Electrical Properties of Pulsed Electro-Codeposited Cu-ZrO2 Composite Coatings

NASA Astrophysics Data System (ADS)

Maharana, H. S.; Basu, A.

2018-03-01

Cu-ZrO2 composite coating was synthesized by pulse electrodeposition from an acidic sulfate electrolyte dispersed with nano-sized ZrO2 particles. Effects of different surfactants in different amounts on the codeposition and distribution of ZrO2 particles in the copper matrix, surface-mechanical (hardness and wear) and electrical (conductivity) properties of developed composite coatings have been thoroughly investigated. Sodium dodecyl sulfate (SDS), poly acrylic acid (PAA) and glucose have been added in the electrolyte in different concentrations as anionic, polymeric and nonionic surfactants. Obtained experimental results confirmed that addition of SDS up to 1 g/L improves the amount of codeposited ZrO2 particles in the copper matrix and surface-mechanical properties of the nanocomposite coatings. But, in case of PAA- and glucose-assisted coatings, highest amount of ZrO2 codeposition was observed in 0.5 g/L PAA and 20 g/L glucose-assisted coatings, which in turn affected the mechanical properties. Surface-mechanical properties were found to be affected by coating matrix morphology and crystallographic orientation along with embedded ZrO2 particle content. Electrical conductivity of all the deposits not only depends upon the codeposition of ZrO2 particles in the matrix but also on the microstructure and crystallographic orientation.

Influence of crystallographic texture in X70 pipeline steels on toughness anisotropy and delamination

NASA Astrophysics Data System (ADS)

Al-Jabr, Haytham M.

The effects of microstructure and crystallographic texture in four commercially-produced API X70 pipeline steels and their relation to planar anisotropy of toughness and delamination were evaluated. The experimental steels were processed through either a hot strip mill, a Steckel mill, or a compact strip mill. Different processing routes were selected to obtain plates with potential variations in the microstructure and anisotropic characteristics. Tensile and Charpy impact testing were used to evaluate the mechanical properties in three orientations: longitudinal (L), transverse (T) and diagonal (D) with respect to the rolling direction to evaluate mechanical property anisotropy. The yield and tensile strengths were higher in the T orientation and toughness was lower in the D orientation for all plates. Delamination was observed in some of the ductile fracture surfaces of the impact samples. To further study the splitting behavior and effects on impact toughness, a modified impact test (MCVN) specimen with side grooves was designed to intensify induced stresses parallel to the notch root and thus facilitate evaluation of delamination. Scanning electron microscopy combined with electron backscattered diffraction (EBSD) were used to evaluate the grain size, microstructural constituents, and crystallographic texture to determine the factors leading to delamination and the anisotropy in toughness. The ferrite grain size is mainly responsible for the differences in DBTTs between the L and T orientations. The higher DBTT in the D orientation observed in pipeline steels is attributed to crystallographic texture. The higher DBTT in the D direction is due to the higher volume fraction of grains having their {100} planes parallel or close to the primary fracture plane for the D orientation. An equation based on a new "brittleness parameter," based on an assessment of grain orientations based on EBSD data, was developed to predict the changes in DBTTs with respect to sample orientation based on grain size and texture. The calculated DBTTs correlated well with the experimental values. The {001} and {113} components are the main preferred orientations that cause brittleness in the D direction, since their {001} planes make an angle less than 20° with the primary fracture plane of the samples oriented in the D direction. It was also concluded that delamination occurs due to banded bainite regions that were oriented such that their {001} planes make a small angle with the rolling plane leading to degradation in crack arrestability. The texture of the banded regions consisted of {001}, {113} or {111} orientations. It was concluded that the {001} and {113} orientations promote splitting because their fracture strengths in the normal direction are low. The {111} orientation has a calculated fracture strength more than twice the {001} and {113} orientations and therefore banded regions with the {111} texture are more susceptible to cleavage fracture perpendicular to the normal direction.

Genesis of diamond inclusions: An integrated cathodoluminescence (CL) and Electron backscatter diffraction (EBSD) study on eclogitic and peridotitic inclusions and their diamond host.

NASA Astrophysics Data System (ADS)

van den Heuvel, Quint; Matveev, Sergei; Drury, Martyn; Gress, Michael; Chinn, Ingrid; Davies, Gareth

2017-04-01

Diamond inclusions are potentially fundamental to understanding the formation conditions of diamond and the volatile cycles in the deep mantle. In order to fully understand the implications of the compositional information recorded by inclusions it is vital to know whether the inclusions are proto-, syn-, or epigenetic and the extent to which they have equilibrated with diamond forming fluids. In previous studies, the widespread assumption was made that the majority of diamond inclusions are syngenetic, based upon observation of cubo-octahedral morphology imposed on the inclusions. Recent work has reported the crystallographic relationship between inclusions and the host diamond to be highly complex and the lack of crystallographic relationships between inclusions and diamonds has led some to question the significance of imposed cubo-octahedral morphology. This study presents an integrated EBSD and CL study of 9 diamonds containing 20 pyropes, 2 diopsides, 1 forsterite and 1 rutile from the Jwaneng and Letlhakane kimberlite clusters, Botswana. A new method was developed to analyze the crystallographic orientation of the host diamond and the inclusions with EBSD. Diamonds plates were sequentially polished to expose inclusions at different levels in the diamond. CL imaging at different depths was performed in order to produce a 3D view of diamond growth zones around the inclusions. Standard diamond polishing techniques proved too aggressive for silicate inclusions as they were damaged to such a degree that EBSD measurements on the inclusions were impossible. The inclusions were milled with a Ga+ focused ion beam (FIB) at a 12° angle to clean the surface for EBSD measurements. Of the 24 inclusions, 9 have an imposed cubo-octahedral morphology. Of these inclusions, 6 have faces orientated parallel to diamond growth zones and/or appear to have nucleated on a diamond growth surface, implying syngenesis. In contrast, other diamonds record resorption events such that inclusions now cut diamond growth zones. In most cases, the growth zonation around inclusions is not well defined due to CL haloes but some inclusions clearly disrupt diamond growth. Crystallographic orientations of diamond and the inclusions, determined using EBSD, revealed that each inclusion has a homogeneous orientation and record no compositional zonation. The diamonds also showed no angular deviations despite many having multiple growth and resorption zones; implying epitaxial growth of diamond. Crystallographic alignment between diamond and inclusions was not recorded for the principle planes and limited to 3 possible coincidences on minor planes from the 24 inclusions studied. The CL data show no evidence of syngenesis for these 3 inclusions. Analyses of two diamonds with inclusion clusters in different growth zones, 400 µm apart, revealed the same chemical composition and orientation, potentially implying they originated from an original larger inclusion. Combined EBSD and CL data suggest that there is no direct orientational correlation (epitaxial growth) between silicate inclusions and the host diamond, even when the mineral phases are of the same symmetry group. The presentation will provide a detailed evaluation of the genesis of individual inclusions.

Stress generated modifications of epitaxial ferroelectric SrTiO3 films on sapphire

NASA Astrophysics Data System (ADS)

Hollmann, E.; Schubert, J.; Kutzner, R.; Wördenweber, R.

2009-06-01

The effect of lattice-mismatch induced stress upon the crystallographic structure, strain, strain relaxation, and the generation of different types of defects in heteroepitaxially grown SrTiO3 films on CeO2 buffered sapphire is examined. Depending on the thickness of the SrTiO3 layer, characteristic changes in the structural perfection of the layers, their crystallographic orientation with respect to the substrate system, and their strain is observed. For thin films misfit dislocations partially compensate the stress in the SrTiO3 layer, whereas cracks develop in thicker SrTiO3 films. The cracks are orientated along two predominant crystallographic orientations of the sapphire. The structural modifications and the formation of misfit defects and cracks are explained in a model based on lattice misfit induced stress, on the one hand, and energy considerations taking into account the stress release due to crack formation and the energy necessary for the formation of new surfaces at the crack, on the other hand. The impact of lattice misfit is discussed in two steps, i.e., intrinsic and thermal induced misfits during heteroepitaxial film growth at a given temperature and the subsequent cooling of the sample, respectively. The comparison of the theoretical predictions and the experimental observations demonstrate that intrinsic mismatch and thermal mismatch have to be considered in order to explain strain dependent effects in complex heteroepitaxial layer systems such as induced ferroelectricity of SrTiO3 on sapphire.

TiN-buffered substrates for photoelectrochemical measurements of oxynitride thin films

NASA Astrophysics Data System (ADS)

Pichler, Markus; Pergolesi, Daniele; Landsmann, Steve; Chawla, Vipin; Michler, Johann; Döbeli, Max; Wokaun, Alexander; Lippert, Thomas

2016-04-01

Developing novel materials for the conversion of solar to chemical energy is becoming an increasingly important endeavour. Perovskite compounds based on bandgap tunable oxynitrides represent an exciting class of novel photoactive materials. To date, literature mostly focuses on the characterization of oxynitride powder samples which have undeniable technological interest but do not allow the investigation of fundamental properties such as the role of the crystalline quality and/or the surface crystallographic orientation toward photo-catalytic activity. The challenge of growing high quality oxynitride thin films arises from the availability of a suitable substrate, owing to strict material and processing requirements: effective lattice matching, sufficiently high conductivities, stability under high temperatures and in strongly reducing environments. Here, we have established the foundations of a model system incorporating a TiN-buffer layer which enables fundamental investigations into crystallographic surface orientation and crystalline quality of the photocatalyst against photo(electro)chemical performance to be effectively performed. Furthermore, we find that TiN as current collector enables control over the nitrogen content of oxynitride thin films produced by a modified pulsed laser deposition method and allows the growth of highly ordered LaTiO3-xNx thin films.

The localization and crystallographic dependence of Si suboxide species at the SiO2/Si interface

NASA Technical Reports Server (NTRS)

Grunthaner, P. J.; Hecht, M. H.; Grunthaner, F. J.; Johnson, N. M.

1987-01-01

X-ray photoemission spectroscopy has been used to examine the localization and crystallographic dependence of Si(+), Si(2+), and Si(3+) suboxide states at the SiO2/Si interface for (100)and (111)-oriented substrates with gate oxide quality thermal oxides. The Si(+) and Si(2+) states are localized within 6-10 A of the interface while the Si(3+) state extends about 30 A into the bulk SiO2. The distribution of Si(+) and Si(2+) states shows a strong crystallographic dependence with Si(2+) dominating on (100) substrates and Si(+) dominating on (111) substrates. This crystallographic dependence is anticipated from consideration of ideal unreconstructed (100) and (111) Si surfaces, suggesting that (1) the Si(+) and Si(2+) states are localized immediately within the first monolayer at the interface and (2) the first few monolayers of substrate Si atoms are not significantly displaced from the bulk. The total number of suboxide states observed at the SiO2/Si interface corresponds to 94 and 83 percent of a monolayer for these (100) and (111) substrates, respectively.

The effect of crystallographic misorientation and interfacial separation on jump-to-contact behavior and defect generation in aluminum

NASA Astrophysics Data System (ADS)

Khajehvand, Milad; Sepehrband, Panthea

2018-07-01

The jump-to-contact (JC) phenomenon for (111)-oriented surfaces in aluminum at room temperature is studied via molecular dynamics simulations. The effect of crystallographic misorientation and interfacial distance on the JC behavior and distribution of the resultant defects at the interface is investigated. The effect of misorientation on the critical distance for JC is found to be negligible. However, when JC occurs, different distribution of defects is observed for various misorientation angles. The density of defects is shown to be a function of interfacial distance for low misorientation angles, but independent of it for misorientation angles of ∼30 ± 10°.

Epitaxially Grown Films of Standing and Lying Pentacene Molecules on Cu(110) Surfaces

PubMed Central

2011-01-01

Here, it is shown that pentacene thin films (30 nm) with distinctively different crystallographic structures and molecular orientations can be grown under essentially identical growth conditions in UHV on clean Cu(110) surfaces. By X-ray diffraction, we show that the epitaxially oriented pentacene films crystallize either in the “thin film” phase with standing molecules or in the “single crystal” structure with molecules lying with their long axes parallel to the substrate. The morphology of the samples observed by atomic force microscopy shows an epitaxial alignment of pentacene crystallites, which corroborates the molecular orientation observed by X-ray diffraction pole figures. Low energy electron diffraction measurements reveal that these dissimilar growth behaviors are induced by subtle differences in the monolayer structures formed by slightly different preparation procedures. PMID:21479111

A fluorescence resonance energy transfer-derived structure of a quantum dot-protein bioconjugate nanoassembly

PubMed Central

Medintz, I. L.; Konnert, J. H.; Clapp, A. R.; Stanish, I.; Twigg, M. E.; Mattoussi, H.; Mauro, J. M.; Deschamps, J. R.

2004-01-01

The first generation of luminescent semiconductor quantum dot (QD)-based hybrid inorganic biomaterials and sensors is now being developed. It is crucial to understand how bioreceptors, especially proteins, interact with these inorganic nanomaterials. As a model system for study, we use Rhodamine red-labeled engineered variants of Escherichia coli maltose-binding protein (MBP) coordinated to the surface of 555-nm emitting CdSe-ZnS core–shell QDs. Fluorescence resonance energy transfer studies were performed to determine the distance from each of six unique MBP-Rhodamine red dye-acceptor locations to the center of the energy-donating QD. In a strategy analogous to a nanoscale global positioning system determination, we use the intraassembly distances determined from the fluorescence resonance energy transfer measurements, the MBP crystallographic coordinates, and a least-squares approach to determine the orientation of the MBP relative to the QD surface. Results indicate that MBP has a preferred orientation on the QD surface. The refined model is in agreement with other evidence, which indicates coordination of the protein to the QD occurs by means of its C-terminal pentahistidine tail, and the size of the QD estimated from the model is in good agreement with physical measurements of QD size. The approach detailed here may be useful in determining the orientation of proteins in other hybrid protein–nanoparticle materials. To our knowledge, this is the first structural model of a hybrid luminescent QD-protein receptor assembly elucidated by using spectroscopic measurements in conjunction with crystallographic and other data. PMID:15210939

Reorientations, relaxations, metastabilities, and multidomains of skyrmion lattices

DOE PAGES

Bannenberg, L. J.; Qian, F.; Dalgliesh, R. M.; ...

2017-11-13

Magnetic skyrmions are nanosized topologically protected spin textures with particlelike properties. They can form lattices perpendicular to the magnetic field, and the orientation of these skyrmion lattices with respect to the crystallographic lattice is governed by spin-orbit coupling. By performing small-angle neutron scattering measurements, we investigate the coupling between the crystallographic and skyrmion lattices in both Cu 2OSeO 3 and the archetype chiral magnet MnSi. The results reveal that the orientation of the skyrmion lattice is primarily determined by the magnetic field direction with respect to the crystallographic lattice. In addition, it is also influenced by the magnetic history ofmore » the sample, which can induce metastable lattices. Kinetic measurements show that these metastable skyrmion lattices may or may not relax to their equilibrium positions under macroscopic relaxation times. Moreover, multidomain lattices may form when two or more equivalent crystallographic directions are favored by spin-orbit coupling and oriented perpendicular to the magnetic field.« less

Surface Structure Spread Single Crystals (S4C): Preparation and characterization

NASA Astrophysics Data System (ADS)

de Alwis, A.; Holsclaw, B.; Pushkarev, V. V.; Reinicker, A.; Lawton, T. J.; Blecher, M. E.; Sykes, E. C. H.; Gellman, A. J.

2013-02-01

A set of six spherically curved Cu single crystals referred to as Surface Structure Spread Single Crystals (S4Cs) has been prepared in such a way that their exposed surfaces collectively span all possible crystallographic surface orientations that can be cleaved from the face centered cubic Cu lattice. The method for preparing these S4Cs and for finding the high symmetry pole point is described. Optical profilometry has been used to determine the true shapes of the S4Cs and show that over the majority of the surface, the shape is extremely close to that of a perfect sphere. The local orientations of the surfaces lie within ± 1° of the orientation expected on the basis of the spherical shape; their orientation is as good as that of many commercially prepared single crystals. STM imaging has been used to characterize the atomic level structure of the Cu(111) ± 11°-S4C. This has shown that the average step densities and the average step orientations match those expected based on the spherical shape. In other words, although there is some distribution of step-step spacing and step orientations, there is no evidence of large scale reconstruction or faceting. The Cu S4Cs have local structures based on the ideal termination of the face centered cubic Cu lattice in the direction of termination. The set of Cu S4Cs will serve as the basis for high throughput investigations of structure sensitive surface chemistry on Cu.

A crystallographic investigation of GaN nanostructures by reciprocal space mapping in a grazing incidence geometry.

PubMed

Lee, Sanghwa; Sohn, Yuri; Kim, Chinkyo; Lee, Dong Ryeol; Lee, Hyun-Hwi

2009-05-27

Reciprocal space mapping with a two-dimensional (2D) area detector in a grazing incidence geometry was applied to determine crystallographic orientations of GaN nanostructures epitaxially grown on a sapphire substrate. By using both unprojected and projected reciprocal space mapping with a proper coordinate transformation, the crystallographic orientations of GaN nanostructures with respect to that of a substrate were unambiguously determined. In particular, the legs of multipods in the wurtzite phase were found to preferentially nucleate on the sides of tetrahedral cores in the zinc blende phase.

The use of analytical surface tools in the fundamental study of wear. [atomic nature of wear

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1977-01-01

Various techniques and surface tools available for the study of the atomic nature of the wear of materials are reviewed These include chemical etching, x-ray diffraction, electron diffraction, scanning electron microscopy, low-energy electron diffraction, Auger emission spectroscopy analysis, electron spectroscopy for chemical analysis, field ion microscopy, and the atom probe. Properties of the surface and wear surface regions which affect wear, such as surface energy, crystal structure, crystallographic orientation, mode of dislocation behavior, and cohesive binding, are discussed. A number of mechanisms involved in the generation of wear particles are identified with the aid of the aforementioned tools.

Epitaxial Growth of an Organic p-n Heterojunction: C60 on Single-Crystal Pentacene.

PubMed

Nakayama, Yasuo; Mizuno, Yuta; Hosokai, Takuya; Koganezawa, Tomoyuki; Tsuruta, Ryohei; Hinderhofer, Alexander; Gerlach, Alexander; Broch, Katharina; Belova, Valentina; Frank, Heiko; Yamamoto, Masayuki; Niederhausen, Jens; Glowatzki, Hendrik; Rabe, Jürgen P; Koch, Norbert; Ishii, Hisao; Schreiber, Frank; Ueno, Nobuo

2016-06-01

Designing molecular p-n heterojunction structures, i.e., electron donor-acceptor contacts, is one of the central challenges for further development of organic electronic devices. In the present study, a well-defined p-n heterojunction of two representative molecular semiconductors, pentacene and C60, formed on the single-crystal surface of pentacene is precisely investigated in terms of its growth behavior and crystallographic structure. C60 assembles into a (111)-oriented face-centered-cubic crystal structure with a specific epitaxial orientation on the (001) surface of the pentacene single crystal. The present experimental findings provide molecular scale insights into the formation mechanisms of the organic p-n heterojunction through an accurate structural analysis of the single-crystalline molecular contact.

Control method and system for use when growing thin-films on semiconductor-based materials

DOEpatents

McKee, Rodney A.; Walker, Frederick J.

2001-01-01

A process and system for use during the growth of a thin film upon the surface of a substrate by exposing the substrate surface to vaporized material in a high vacuum (HV) facility involves the directing of an electron beam generally toward the surface of the substrate as the substrate is exposed to vaporized material so that electrons are diffracted from the substrate surface by the beam and the monitoring of the pattern of electrons diffracted from the substrate surface as vaporized material settles upon the substrate surface. When the monitored pattern achieves a condition indicative of the desired condition of the thin film being grown upon the substrate, the exposure of the substrate to the vaporized materials is shut off or otherwise adjusted. To facilitate the adjustment of the crystallographic orientation of the film relative to the electron beam, the system includes a mechanism for altering the orientation of the surface of the substrate relative to the electron beam.

Study on the crystallographic orientation relationship and formation mechanism of reversed austenite in economical Cr12 super martensitic stainless steel

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

Ye, Dong; Li, Shaohong; Li, Jun

Effect of carbides and crystallographic orientation relationship on the formation mechanism of reversed austenite of economical Cr12 super martensitic stainless steel (SMSS) has been investigated mainly by transmission electron microscopy (TEM) and electron backscatter diffraction (EBSD). The results indicate that the M{sub 23}C{sub 6} precipitation and the formation of the reversed austenite have the interaction effect during tempering process in SMSS. The reversed austenite forms intensively at the sub-block boundary and the lath boundary within a misorientation range of 0–60°. M{sub 23}C{sub 6} has the same crystallographic orientation relationship with reversed austenite. There are two different kinds of formation modesmore » for reversed austenite. One is a nondiffusional shear reversion; the other is a diffusion transformation. Both are strictly limited by crystallographic orientation relationship. The austenite variants are limited to two kinds within one packet and five kinds within one prior austenite grain. - Highlights: • Reversed austenite forms at martensite boundaries with misorientation of 0–60° • M{sub 23}C{sub 6} precipitation and reversed austenite formation have the interaction effect. • Two austenite variants with different orientations can be formed inside a packet. • Two reversed austenite formation modes: shear reversion; diffusion transformation.« less

Five-parameter crystallographic characteristics of the interfaces formed during ferrite to austenite transformation in a duplex stainless steel

NASA Astrophysics Data System (ADS)

Haghdadi, N.; Cizek, P.; Hodgson, P. D.; Tari, V.; Rohrer, G. S.; Beladi, H.

2018-05-01

The crystallography of interfaces in a duplex stainless steel having an equiaxed microstructure produced through the ferrite to austenite diffusive phase transformation has been studied. The five-parameter interface character distribution revealed a high anisotropy in habit planes for the austenite-ferrite and austenite-austenite interfaces for different lattice misorientations. The austenite and ferrite habit planes largely terminated on (1 1 1) and (1 1 0) planes, respectively, for the austenite-ferrite interfaces associated with Kurdjumov-Sachs (K-S) and Nishiyama-Wasserman (N-W) orientation relationships. This was mostly attributed to the crystallographic preference associated with the phase transformation. For the austenite-ferrite interfaces with orientation relationships which are neither K-S nor N-W, both austenite and ferrite habit planes had (1 1 1) orientations. Σ3 twin boundaries comprised the majority of austenite-austenite interfaces, mostly showing a pure twist character and terminating on (1 1 1) planes due to the minimum energy configuration. The second highest populated austenite-austenite boundary was Σ9, which tended to have grain boundary planes in the tilt zone due to the geometrical constraints. Furthermore, the intervariant crystallographic plane distribution associated with the K-S orientation relationship displayed a general tendency for the austenite habit planes to terminate with the (1 1 1) orientation, mainly due to the crystallographic preference associated with the phase transformation.

Atomic-Scale Insights into the Oxidation of Aluminum.

PubMed

Nguyen, Lan; Hashimoto, Teruo; Zakharov, Dmitri N; Stach, Eric A; Rooney, Aidan P; Berkels, Benjamin; Thompson, George E; Haigh, Sarah J; Burnett, Tim L

2018-01-24

The surface oxidation of aluminum is still poorly understood despite its vital role as an insulator in electronics, in aluminum-air batteries, and in protecting the metal against corrosion. Here we use atomic resolution imaging in an environmental transmission electron microscope (TEM) to investigate the mechanism of aluminum oxide formation. Harnessing electron beam sputtering we prepare a pristine, oxide-free metal surface in the TEM. This allows us to study, as a function of crystallographic orientation and oxygen gas pressure, the full oxide growth regime from the first oxide nucleation to a complete saturated, few-nanometers-thick surface film.

Atomic-Scale Insights into the Oxidation of Aluminum

DOE PAGES

Nguyen, Lan; Hashimoto, Teruo; Zakharov, Dmitri N.; ...

2018-01-10

Here, the surface oxidation of aluminum is still poorly understood despite its vital role as an insulator in electronics, in aluminum–air batteries, and in protecting the metal against corrosion. Here we use atomic resolution imaging in an environmental transmission electron microscope (TEM) to investigate the mechanism of aluminum oxide formation. Harnessing electron beam sputtering we prepare a pristine, oxide-free metal surface in the TEM. This allows us to study, as a function of crystallographic orientation and oxygen gas pressure, the full oxide growth regime from the first oxide nucleation to a complete anometers-thick surface film.

Long-term stability of Cu surface nanotips

NASA Astrophysics Data System (ADS)

Jansson, V.; Baibuz, E.; Djurabekova, F.

2016-07-01

Sharp nanoscale tips on the metal surfaces of electrodes enhance locally applied electric fields. Strongly enhanced electric fields trigger electron field emission and atom evaporation from the apexes of nanotips. Together, these processes may explain electric discharges in the form of small local arcs observed near metal surfaces in the presence of electric fields, even in ultra-high vacuum conditions. In the present work, we investigate the stability of nanoscale tips by means of computer simulations of surface diffusion processes on copper, the main material used in high-voltage electronics. We study the stability and lifetime of thin copper (Cu) surface nanotips at different temperatures in terms of diffusion processes. For this purpose we have developed a surface kinetic Monte Carlo (KMC) model where the jump processes are described by tabulated precalculated energy barriers. We show that tall surface features with high aspect ratios can be fairly stable at room temperature. However, the stability was found to depend strongly on the temperature: 13 nm nanotips with the major axes in the < 110> crystallographic directions were found to flatten down to half of the original height in less than 100 ns at temperatures close to the melting point, whereas no significant change in the height of these nanotips was observed after 10 {{μ }}{{s}} at room temperature. Moreover, the nanotips built up along the < 110> crystallographic directions were found to be significantly more stable than those oriented in the < 100> or < 111> crystallographic directions. The proposed KMC model has been found to be well-suited for simulating atomic surface processes and was validated against molecular dynamics simulation results via the comparison of the flattening times obtained by both methods. We also note that the KMC simulations were two orders of magnitude computationally faster than the corresponding molecular dynamics calculations.

The Crystal Hotel: A Microfluidic Approach to Biomimetic Crystallization.

PubMed

Gong, Xiuqing; Wang, Yun-Wei; Ihli, Johannes; Kim, Yi-Yeoun; Li, Shunbo; Walshaw, Richard; Chen, Li; Meldrum, Fiona C

2015-12-02

A "crystal hotel" microfluidic device that allows crystal growth in confined volumes to be studied in situ is used to produce large calcite single crystals with predefined crystallographic orientation, microstructure, and shape by control of the detailed physical environment, flow, and surface chemistry. This general approach can be extended to form technologically important, nanopatterned single crystals. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Nanometer-Scale Force Detected Nuclear Magnetic Resonance Imaging

DTIC Science & Technology

2013-01-01

different crystallographic orientation. Single crystal thin films should thus minimize the stray electric fields by reducing the number of grain ...from epitaxial Ag films, rather than polycrystalline Ag films. It is thought that grain boundaries in polycrystalline metal films give rise to stray...electric fields near the surface of the film. The electric fields are produced as a consequence of the work func- tion difference between grains of

Aragonite pseudomorphs in high-pressure marbles of Syros, Greece

NASA Astrophysics Data System (ADS)

Brady, John B.; Markley, Michelle J.; Schumacher, John C.; Cheney, John T.; Bianciardi, Grace A.

2004-01-01

Numerous rod-shaped calcite crystals occur in the blueschist to eclogite facies marbles of Syros, Greece. The rods show a shape-preferred orientation, and the long axes of the rods are oriented at a large angle to foliation. The crystals also have a crystallographic-preferred orientation: calcite c-axes are oriented parallel to the long axes of the rods. Based on their chemical composition, shape, and occurrence in high-pressure marbles, these calcite crystals are interpreted as topotactic pseudomorphs after aragonite that developed a crystallographic-preferred orientation during peak metamorphism. This interpretation is consistent with deformation of aragonite by dislocation creep, which has been observed in laboratory experiments but has not been previously reported on the basis of field evidence. Subsequent to the high-pressure deformation of the aragonite marbles, the aragonite recrystallized statically into coarse rod-shaped crystals, maintaining the crystallographic orientation developed during deformation. During later exhumation, aragonite reverted to calcite, and the marbles experienced little further deformation, at least in the pseudomorph-rich layers. Some shearing of pseudomorph-bearing marble layers did occur and is indicated by twinning of calcite and by a variable inclination of the pseudomorphs relative to foliation.

Microstructural evolution and rheology of quartz in a mid-crustal shear zone

NASA Astrophysics Data System (ADS)

Rahl, Jeffrey M.; Skemer, Philip

2016-06-01

We present microstructural and crystallographic preferred orientation (CPO) data on quartz deformed in the middle crust to explore the interaction and feedback between dynamic recrystallization, deformation processes, and CPO evolution. The sample investigated here is a moderately deformed quartz-rich mylonite from the Blue Ridge in Virginia. We have created high-resolution crystallographic orientation maps using electron backscatter diffraction (EBSD) of 51 isolated quartz porphyroclasts with recrystallized grain fractions ranging from 10 to 100%. Recrystallized grains are internally undeformed and display crystallographic orientations dispersed around the orientation of the associated parent porphyroclast. We document a systematic decrease in fabric intensity with recrystallization, suggesting that progressive deformation of the recrystallized domains involves processes that can weaken a pre-existing CPO. Relationships between recrystallization fraction and shear strain suggest that complete microstructural re-equilibration requires strains in excess of γ = 5. Variation in the degree of recrystallization implies that strain was accumulated heterogeneously, and that a steady-state microstructure and rheology were not achieved.

X-Ray Diffraction Contrast Tomography in micro-CT Lab Source Systems

DTIC Science & Technology

2014-05-16

microstrucutre as determined from DCT. (e) Surface mesh representing the fracture surface, colour coded with respect to its crystallographic orientation. Grain...sake of readability, we refrain from delving too deep into the mathematics of the projection models. Instead, we refer to Appendix A where more in...S−D 2 ). From the definition of the dot product, we learn that cos θ = B ·G ‖B‖‖G‖ = B ·G f . 1.9 Given sin2 θ + cos2 θ = 1, sin θ can be also

Zeta potential orientation dependence of sapphire substrates.

PubMed

Kershner, Ryan J; Bullard, Joseph W; Cima, Michael J

2004-05-11

The zeta potential of planar sapphire substrates for three different crystallographic orientations was measured by a streaming potential technique in the presence of KCl and (CH3)4NCl electrolytes. The streaming potential was measured for large single crystalline C-plane (0001), A-plane (1120), and R-plane (1102) wafers over a full pH range at three or more ionic strengths ranging from 1 to 100 mM. The roughness of the epi-polished wafers was verified using atomic force microscopy to be on the order of atomic scale, and X-ray photoelectron spectroscopy (XPS) was used to ensure that the samples were free of silica and other contaminants. The results reveal a shift in the isoelectric point (iep) of the three samples by as much as two pH units, with the R-plane surface exhibiting the most acidic behavior and the C-plane samples having the highest iep. The iep at all ionic strengths was tightly centered around a single pH for each wafer. These values of iep are substantially different from the range of pH 8-10 consistently reported in the literature for alpha-Al2O3 particles. Particle zeta potential measurements were performed on a model powder using phase analysis light scattering, and the iep was confirmed to occur at pH 8. Modified Auger parameters (MAP) were calculated from XPS spectra of a monolayer of iridium metal deposited on the sapphire by electron beam deposition. A shift in MAP consistent with the observed differences in iep of the surfaces confirms the effect of surface structure on the transfer of charge between the Ir and sapphire, hence accounting for the changes in acidity as a function of crystallographic orientation.

Formation and characterization of preferred oriented perovskite thin films on single-crystalline substrates

NASA Astrophysics Data System (ADS)

Chen, Lung-Chien; Chen, Cheng-Chiang; Hsiung Chang, Sheng; Lee, Kuan-Lin; Tseng, Zong-Liang; Chen, Sheng-Hui; Kuo, Hao-Chung

2018-06-01

Three single-crystalline (Al2O3, GaN/Al2O3 and InAs) substrates are used to assist the formation of crystallographically preferred oriented CH3NH3PbI3 (MAPbI3) thin films. The estimation of the lattice mismatch at the MAPbI3/substrate interface and water-droplet contact angle experiments indicate that the formation of a preferred oriented MAPbI3 thin film is induced by the single-crystalline substrate and is insensitive to the surface wettibility of the substrate. Moreover, the experimental results suggest that the lattice mismatch at the MAPbI3/single-crystalline semiconductor interface can strongly influence the photovoltaic performance of tandem solar cells.

Oriented attachment by enantioselective facet recognition in millimeter-sized gypsum crystals.

PubMed

Viedma, Cristóbal; Cuccia, Louis A; McTaggart, Alicia; Kahr, Bart; Martin, Alexander T; McBride, J Michael; Cintas, Pedro

2016-09-22

Crystal growth by oriented attachment involves the spontaneous self-assembly of adjoining crystals with common crystallographic orientations. Herein, we report the oriented attachment of gypsum crystals on agitation to form stereoselective mesoscale aggregates.

Crystallographic control of surface structure on the sectoral zoning of iron in a diopside from Orford nickel mine (Quebec), Canada

NASA Astrophysics Data System (ADS)

Paquette, J.; Zangooi, A.; Thornton, K.

2004-05-01

The influence of surface structure on partitioning between mineral and melt (or solution) has been noted by other workers in a handful of minerals, including calcite, dolomite, apatite, topaz and diamond. Each one of these minerals displays at least one crystallographic face where steps present during crystal growth are not equivalent by symmetry. When this is the case, sectors grown at the edge of these steps commonly show differential incorporation of minor or trace elements. In the diopside investigated here, electron probe microanalyses performed on the as-grown (100) surface of several crystals show concentric and sectoral zoning defined by variations in Fe content. Atomic force microscopy (AFM) was used to study the surfaces of the three crystallographic forms present on the diopside crystals, with the goal of relating the compositional zoning to the surface structure of the faces. The dominant {100} faces are covered with growth hillocks consisting of four vicinal faces defined by steps parallel to [010] and [001]. The steps are often bunched into macrosteps and the resulting hillocks are visible optically. The steps along the two crystallographic directions show significant differences in straightness and smoothness that indicate non-equivalent kinetics. The wavier steps correspond to Fe-enriched areas within the {100} sectors. The {010} faces, next in morphological importance, are dominated by a single step orientation and show no differential incorporation. They display topography related to polysynthetic twinning. The {110} faces are much smaller and very few show resolvable steps. Sector zoning (i.e. diffential partitioning among non-equivalent crystallographic faces) has been described in the past from pyroxenes. Explanations have invoked either differences in surface structure among non-equivalent faces or their unequal growth rates. This particular occurrence indicates that trace element incorporation is, in fact, highly site-specific and that significant compositioinal zoning can be induced on a single face without invoking the effect of growth rate. The natural diopside crystals from the Orford nickel mine (Brompton, Quebec) show a unusual bladed habit flattened on {100} faces. Exceptional fluid chemistry during crystallization may therefore be required for the persistence of steps responsible for differential incorporation. Nevertheless, whenever this zoning is present, the trace element involved cannot be expected to reflect thermodynamic equilibrium between the solid and the fluid from which it crystallized.

Combined Near and Far Field High Energy Diffraction Microscopy Dataset for Ti-7Al Tensile Specimen Elastically Loaded In Situ

DOE Data Explorer

Turner, Todd J.; Shade, Paul A; Bernier, Joel V.; Li, Shiu Fai; Schuren, Jay C.; Lind, Jonathan F.; Lienert, Ulrich; Kenesei, Peter; Suter, Robert; Blank, Basil; Almer, Jonathan

2016-01-01

We present both near-field HEDM data that maps out the grain morphology and intragranular crystallographic orientations and far-field HEDM data that provides the grain centroid, grain average crystallographic orientation, and grain average elastic strain tensor for each grain. Finally, we provide a finite element mesh that can be utilized to simulate deformation in the volume of this Ti-7Al specimen.

Epitaxial growth of CZT(S,Se) on silicon

DOEpatents

Bojarczuk, Nestor A.; Gershon, Talia S.; Guha, Supratik; Shin, Byungha; Zhu, Yu

2016-03-15

Techniques for epitaxial growth of CZT(S,Se) materials on Si are provided. In one aspect, a method of forming an epitaxial kesterite material is provided which includes the steps of: selecting a Si substrate based on a crystallographic orientation of the Si substrate; forming an epitaxial oxide interlayer on the Si substrate to enhance wettability of the epitaxial kesterite material on the Si substrate, wherein the epitaxial oxide interlayer is formed from a material that is lattice-matched to Si; and forming the epitaxial kesterite material on a side of the epitaxial oxide interlayer opposite the Si substrate, wherein the epitaxial kesterite material includes Cu, Zn, Sn, and at least one of S and Se, and wherein a crystallographic orientation of the epitaxial kesterite material is based on the crystallographic orientation of the Si substrate. A method of forming an epitaxial kesterite-based photovoltaic device and an epitaxial kesterite-based device are also provided.

Nucleation and Early Stages of Layer-by-Layer Growth of Metal Organic Frameworks on Surfaces

PubMed Central

2015-01-01

High resolution atomic force microscopy (AFM) is used to resolve the evolution of crystallites of a metal organic framework (HKUST-1) grown on Au(111) using a liquid-phase layer-by-layer methodology. The nucleation and faceting of individual crystallites is followed by repeatedly imaging the same submicron region after each cycle of growth and we find that the growing surface is terminated by {111} facets leading to the formation of pyramidal nanostructures for [100] oriented crystallites, and triangular [111] islands with typical lateral dimensions of tens of nanometres. AFM images reveal that crystallites can grow by 5–10 layers in each cycle. The growth rate depends on crystallographic orientation and the morphology of the gold substrate, and we demonstrate that under these conditions the growth is nanocrystalline with a morphology determined by the minimum energy surface. PMID:26709359

Neutron and X-ray Microbeam Diffraction Studies around a Fatigue-Crack Tip after Overload

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

Lee, Sooyeol; Barabash, Rozaliya; Chung, Jin-Seok

2008-01-01

An in-situ neutron diffraction technique was used to investigate the lattice-strain distributions and plastic deformation around a crack tip after overload. The lattice-strain profiles around a crack tip were measured as a function of the applied load during the tensile loading cycles after overload. Dislocation densities calculated from the diffraction peak broadening were presented as a function of the distance from the crack tip. Furthermore, the crystallographic orientation variations were examined near a crack tip using polychromatic X-ray microdiffraction combined with differential aperture microscopy. Crystallographic tilts are considerably observed beneath the surface around a crack tip, and these are consistentmore » with the high dislocation densities near the crack tip measured by neutron peak broadening.« less

A semi-empirical model for the complete orientation dependence of the growth rate for vapor phase epitaxy - Chloride VPE of GaAs

NASA Technical Reports Server (NTRS)

Seidel-Salinas, L. K.; Jones, S. H.; Duva, J. M.

1992-01-01

A semi-empirical model has been developed to determine the complete crystallographic orientation dependence of the growth rate for vapor phase epitaxy (VPE). Previous researchers have been able to determine this dependence for a limited range of orientations; however, our model yields relative growth rate information for any orientation. This model for diamond and zincblende structure materials is based on experimental growth rate data, gas phase diffusion, and surface reactions. Data for GaAs chloride VPE is used to illustrate the model. The resulting growth rate polar diagrams are used in conjunction with Wulff constructions to simulate epitaxial layer shapes as grown on patterned substrates. In general, this model can be applied to a variety of materials and vapor phase epitaxy systems.

Anisotropic Tribological Properties of Silicon Carbide

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1980-01-01

The anisotropic friction, deformation and fracture behavior of single crystal silicon carbide surfaces were investigated in two categories. The categories were called adhesive and abrasive wear processes, respectively. In the adhesive wear process, the adhesion, friction and wear of silicon carbide were markedly dependent on crystallographic orientation. The force to reestablish the shearing fracture of adhesive bond at the interface between silicon carbide and metal was the lowest in the preferred orientation of silicon carbide slip system. The fracturing of silicon carbide occurred near the adhesive bond to metal and it was due to primary cleavages of both prismatic (10(-1)0) and basal (0001) planes.

Suppression of Rotational Twins in Epitaxial B 12P 2 on 4H-SiC

DOE PAGES

Frye, C. D.; Saw, C. K.; Padavala, Balabalaji; ...

2017-12-22

B 12P2 was grown epitaxially on (0001) 4H-SiC using two different substrate miscuts: a standard 4° miscut toward the [more » $$11\\bar{20}$$] and a custom miscut 4° toward the [$$1\\bar{10}0$$]. Epitaxy on substrates miscut to the [$$11\\bar{20}$$] resulted in highly twinned B 12P 2 films with a rotational twin density of approximately 70% twin orientation I and 30% twin orientation II. In contrast, epitaxy on substrates tilted toward the [$$1\\bar{10}0$$] produced films of >99% twin orientation I. A H 2 etch model is used to explain the 4H-SiC surface morphology for each miscut prior to epitaxy and demonstrate how the surface steps influence the nucleation of B 12P 2 twin orientations. Surface steps on substrates miscut to the [$$11\\bar{20}$$] tend to be zig-zagged with steps rotated 60° from one another producing B 12P 2 crystals that nucleate in orientations rotated by 60°, hence forming rotationally twinned films. In conclusion, steps on substrates tilted to the [$$1\\bar{10}0$$] tend to be parallel resulting in crystallographically aligned B 12P 2 nucleation.« less

Suppression of Rotational Twins in Epitaxial B 12P 2 on 4H-SiC

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

Frye, C. D.; Saw, C. K.; Padavala, Balabalaji

B 12P2 was grown epitaxially on (0001) 4H-SiC using two different substrate miscuts: a standard 4° miscut toward the [more » $$11\\bar{20}$$] and a custom miscut 4° toward the [$$1\\bar{10}0$$]. Epitaxy on substrates miscut to the [$$11\\bar{20}$$] resulted in highly twinned B 12P 2 films with a rotational twin density of approximately 70% twin orientation I and 30% twin orientation II. In contrast, epitaxy on substrates tilted toward the [$$1\\bar{10}0$$] produced films of >99% twin orientation I. A H 2 etch model is used to explain the 4H-SiC surface morphology for each miscut prior to epitaxy and demonstrate how the surface steps influence the nucleation of B 12P 2 twin orientations. Surface steps on substrates miscut to the [$$11\\bar{20}$$] tend to be zig-zagged with steps rotated 60° from one another producing B 12P 2 crystals that nucleate in orientations rotated by 60°, hence forming rotationally twinned films. In conclusion, steps on substrates tilted to the [$$1\\bar{10}0$$] tend to be parallel resulting in crystallographically aligned B 12P 2 nucleation.« less

Shape and crystallographic orientation of nanodiamonds for quantum sensing.

PubMed

Ong, S Y; Chipaux, M; Nagl, A; Schirhagl, R

2017-05-03

Nanodiamonds with dimensions down to a few tens of nanometers containing nitrogen-vacancy (NV) color centers have revealed their potential as powerful and versatile quantum sensors with a unique combination of spatial resolution and sensitivity. The NV centers allow transducing physical properties, such as strain, temperature, and electric or magnetic field, to an optical transition that can be detected in the single photon range. For example, this makes it possible to sense a single electron spin or a few nuclear spins by detecting their magnetic resonance. The location and orientation of these defects with respect to the diamond surface play a crucial role in interpreting the data and predicting their sensitivities. Despite its relevance, the geometry of these nanodiamonds has never been thoroughly investigated. Without accurate data, spherical models have been applied to interpret or predict results in the past. With the use of High Resolution Transmission Electron Microscopy (HR-TEM), Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM), we investigated nanodiamonds with an average hydrodynamic diameter of 25 nm (the most common type for quantum sensing) and found a flake-like geometry, with 23.2 nm and 4.5 nm being the average lateral and vertical dimensions. We have also found evidence for a preferred crystallographic orientation of the main facet in the (110) direction. Furthermore, we discuss the consequences of this difference in geometry on diamond-based applications. Shape not only influences the creation efficiency of nitrogen-vacancy centers and their quantum coherence properties (and thus sensing performance), but also the optical properties of the nanodiamonds, their interaction with living cells, and their surface chemistry.

Investigation of grain-scale microstructural variability in tantalum using crystal plasticity-finite element simulations

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

Lim, Hojun; Dingreville, Rémi; Deibler, Lisa A.

In this research, a crystal plasticity-finite element (CP-FE) model is used to investigate the effects of microstructural variability at a notch tip in tantalum single crystals and polycrystals. It is shown that at the macroscopic scale, the mechanical response of single crystals is sensitive to the crystallographic orientation while the response of polycrystals shows relatively small susceptibility to it. However, at the microscopic scale, the local stress and strain fields in the vicinity of the crack tip are completely determined by the local crystallographic orientation at the crack tip for both single and polycrystalline specimens with similar mechanical field distributions.more » Variability in the local metrics used (maximum von Mises stress and equivalent plastic strain at 3% deformation) for 100 different realizations of polycrystals fluctuates by up to a factor of 2–7 depending on the local crystallographic texture. Comparison with experimental data shows that the CP model captures variability in stress–strain response of polycrystals that can be attributed to the grain-scale microstructural variability. In conclusion, this work provides a convenient approach to investigate fluctuations in the mechanical behavior of polycrystalline materials induced by grain morphology and crystallographic orientations.« less

Investigation of grain-scale microstructural variability in tantalum using crystal plasticity-finite element simulations

DOE PAGES

Lim, Hojun; Dingreville, Rémi; Deibler, Lisa A.; ...

2016-02-27

In this research, a crystal plasticity-finite element (CP-FE) model is used to investigate the effects of microstructural variability at a notch tip in tantalum single crystals and polycrystals. It is shown that at the macroscopic scale, the mechanical response of single crystals is sensitive to the crystallographic orientation while the response of polycrystals shows relatively small susceptibility to it. However, at the microscopic scale, the local stress and strain fields in the vicinity of the crack tip are completely determined by the local crystallographic orientation at the crack tip for both single and polycrystalline specimens with similar mechanical field distributions.more » Variability in the local metrics used (maximum von Mises stress and equivalent plastic strain at 3% deformation) for 100 different realizations of polycrystals fluctuates by up to a factor of 2–7 depending on the local crystallographic texture. Comparison with experimental data shows that the CP model captures variability in stress–strain response of polycrystals that can be attributed to the grain-scale microstructural variability. In conclusion, this work provides a convenient approach to investigate fluctuations in the mechanical behavior of polycrystalline materials induced by grain morphology and crystallographic orientations.« less

Near-ambient pressure XPS of high-temperature surface chemistry in Sr2Co2O5 thin films

DOE PAGES

Hong, Wesley T.; Stoerzinger, Kelsey; Crumlin, Ethan J.; ...

2016-02-11

Transition metal perovskite oxides are promising electrocatalysts for the oxygen reduction reaction (ORR) in fuel cells, but a lack of fundamental understanding of oxide surfaces impedes the rational design of novel catalysts with improved device efficiencies. In particular, understanding the surface chemistry of oxides is essential for controlling both catalytic activity and long-term stability. Thus, elucidating the physical nature of species on perovskite surfaces and their catalytic enhancement would generate new insights in developing oxide electrocatalysts. In this article, we perform near-ambient pressure XPS of model brownmillerite Sr 2Co 2O 5 (SCO) epitaxial thin films with different crystallographic orientations. Detailedmore » analysis of the Co 2p spectra suggests that the films lose oxygen as a function of temperature. Moreover, deconvolution of the O 1s spectra shows distinct behavior for (114)-oriented SCO films compared to (001)-oriented SCO films, where an additional bulk oxygen species is observed. These findings indicate a change to a perovskite-like oxygen chemistry that occurs more easily in (114) SCO than (001) SCO, likely due to the orientation of oxygen vacancy channels out-of-plane with respect to the film surface. This difference in surface chemistry is responsible for the anisotropy of the oxygen surface exchange coefficient of SCO and may contribute to the enhanced ORR kinetics of La 0.8Sr 0.2CoO 3-δ thin films by SCO surface particles observed previously.« less

Ceramic microstructure and adhesion

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1984-01-01

When a ceramic is brought into contact with a ceramic, a polymer, or a metal, strong bond forces can develop between the materials. The bonding forces will depend upon the state of the surfaces, cleanliness and the fundamental properties of the two solids, both surface and bulk. Adhesion between a ceramic and another solid are discussed from a theoretical consideration of the nature of the surfaces and experimentally by relating bond forces to interface resulting from solid state contact. Surface properties of ceramics correlated with adhesion include, orientation, reconstruction and diffusion as well as the chemistry of the surface specie. Where a ceramic is in contact with a metal their interactive chemistry and bond strength is considered. Bulk properties examined include elastic and plastic behavior in the surficial regions, cohesive binding energies, crystal structures and crystallographic orientation. Materials examined with respect to interfacial adhesive interactions include silicon carbide, nickel zinc ferrite, manganese zinc ferrite, and aluminum oxide. The surfaces of the contacting solids are studied both in the atomic or molecularly clean state and in the presence of selected surface contaminants.

Ceramic microstructure and adhesion

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1985-01-01

When a ceramic is brought into contact with a ceramic, a polymer, or a metal, strong bond forces can develop between the materials. The bonding forces will depend upon the state of the surfaces, cleanliness and the fundamental properties of the two solids, both surface and bulk. Adhesion between a ceramic and another solid are discussed from a theoretical consideration of the nature of the surfaces and experimentally by relating bond forces to interface resulting from solid state contact. Surface properties of ceramics correlated with adhesion include, orientation, reconstruction and diffusion as well as the chemistry of the surface specie. Where a ceramic is in contact with a metal their interactive chemistry and bond strength is considered. Bulk properties examined include elastic and plastic behavior in the surficial regions, cohesive binding energies, crystal structures and crystallographic orientation. Materials examined with respect to interfacial adhesive interactions include silicon carbide, nickel zinc ferrite, manganese zinc ferrite, and aluminum oxide. The surfaces of the contacting solids are studied both in the atomic or molecularly clean state and in the presence of selected surface contaminants.

Fundamental piezo-Hall coefficients of single crystal p-type 3C-SiC for arbitrary crystallographic orientation

NASA Astrophysics Data System (ADS)

Qamar, Afzaal; Dao, Dzung Viet; Phan, Hoang-Phuong; Dinh, Toan; Dimitrijev, Sima

2016-08-01

Piezo-Hall effect in a single crystal p-type 3C-SiC, grown by LPCVD process, has been characterized for various crystallographic orientations. The quantified values of the piezo-Hall effect in heavily doped p-type 3C-SiC(100) and 3C-SiC(111) for different crystallographic orientations were used to obtain the fundamental piezo-Hall coefficients, P 12 = ( 5.3 ± 0.4 ) × 10 - 11 Pa - 1 , P 11 = ( - 2.6 ± 0.6 ) × 10 - 11 Pa - 1 , and P 44 = ( 11.42 ± 0.6 ) × 10 - 11 Pa - 1 . Unlike the piezoresistive effect, the piezo-Hall effect for (100) and (111) planes is found to be independent of the angle of rotation of the device within the crystal plane. The values of fundamental piezo-Hall coefficients obtained in this study can be used to predict the piezo-Hall coefficients in any crystal orientation which is very important for designing of 3C-SiC Hall sensors to minimize the piezo-Hall effect for stable magnetic field sensitivity.

Crystallographic Characterization on Polycrystalline Ni-Mn-Ga Alloys with Strong Preferred Orientation.

PubMed

Li, Zongbin; Yang, Bo; Zou, Naifu; Zhang, Yudong; Esling, Claude; Gan, Weimin; Zhao, Xiang; Zuo, Liang

2017-04-27

Heusler type Ni-Mn-Ga ferromagnetic shape memory alloys can demonstrate excellent magnetic shape memory effect in single crystals. However, such effect in polycrystalline alloys is greatly weakened due to the random distribution of crystallographic orientation. Microstructure optimization and texture control are of great significance and challenge to improve the functional behaviors of polycrystalline alloys. In this paper, we summarize our recent progress on the microstructure control in polycrystalline Ni-Mn-Ga alloys in the form of bulk alloys, melt-spun ribbons and thin films, based on the detailed crystallographic characterizations through neutron diffraction, X-ray diffraction and electron backscatter diffraction. The presented results are expected to offer some guidelines for the microstructure modification and functional performance control of ferromagnetic shape memory alloys.

Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library.

PubMed

Huschmann, Franziska U; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S; Mueller, Uwe

2016-05-01

Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein-ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin-fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity.

Structures of endothiapepsin–fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library

PubMed Central

Huschmann, Franziska U.; Linnik, Janina; Sparta, Karine; Ühlein, Monika; Wang, Xiaojie; Metz, Alexander; Schiebel, Johannes; Heine, Andreas; Klebe, Gerhard; Weiss, Manfred S.; Mueller, Uwe

2016-01-01

Crystallographic screening of the binding of small organic compounds (termed fragments) to proteins is increasingly important for medicinal chemistry-oriented drug discovery. To enable such experiments in a widespread manner, an affordable 96-compound library has been assembled for fragment screening in both academia and industry. The library is selected from already existing protein–ligand structures and is characterized by a broad ligand diversity, including buffer ingredients, carbohydrates, nucleotides, amino acids, peptide-like fragments and various drug-like organic compounds. When applied to the model protease endothiapepsin in a crystallographic screening experiment, a hit rate of nearly 10% was obtained. In comparison to other fragment libraries and considering that no pre-screening was performed, this hit rate is remarkably high. This demonstrates the general suitability of the selected compounds for an initial fragment-screening campaign. The library composition, experimental considerations and time requirements for a complete crystallographic fragment-screening campaign are discussed as well as the nine fully refined obtained endothiapepsin–fragment structures. While most of the fragments bind close to the catalytic centre of endothiapepsin in poses that have been observed previously, two fragments address new sites on the protein surface. ITC measurements show that the fragments bind to endothiapepsin with millimolar affinity. PMID:27139825

Al-doped ZnO seed layer-dependent crystallographic control of ZnO nanorods by using electrochemical deposition

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

Son, Hyo-Soo; Choi, Nak-Jung; Kim, Kyoung-Bo

Highlights: • Polar and semipolar ZnO NRs were successfully achieved by hydrothermal synthesis. • Semipolar and polar ZnO NRs were grown on ZnO and AZO/m-sapphire, respectively. • Al % of AZO/m-sapphire enhanced the lateral growth rate of polar ZnO NRs. - Abstract: We investigated the effect of an Al-doped ZnO film on the crystallographic direction of ZnO nanorods (NRs) using electrochemical deposition. From high-solution X-ray diffraction measurements, the crystallographic plane of ZnO NRs grown on (1 0 0) ZnO/m-plane sapphire was (1 0 1). The surface grain size of the (100) Al-doped ZnO (AZO) film decreased with increasing Al contentmore » in the ZnO seed layer, implying that the Al dopant accelerated the three-dimensional (3D) growth of the AZO film. In addition, it was found that with increasing Al doping concentration of the AZO seed layer, the crystal orientation of the ZnO NRs grown on the AZO seed layer changed from [1 0 1] to [0 0 1]. With increasing Al content of the nonpolar (1 0 0) AZO seed layer, the small surface grains with a few crystallographic planes of the AZO film changed from semipolar (1 0 1) ZnO NRs to polar (0 0 1) ZnO NRs due to the increase of the vertical [0 0 1] growth rate of the ZnO NRs owing to excellent electrical properties.« less

Production, purification, crystallization and preliminary X-ray structural studies of adeno-associated virus serotype 5

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

DiMattia, Michael; Govindasamy, Lakshmanan; Levy, Hazel C.

2005-10-01

The production, purification, crystallization and preliminary crystallographic analysis of empty adeno-associated virus serotype 5 capsids are reported. Adeno-associated virus serotype 5 (AAV5) is under development for gene-therapy applications for the treatment of cystic fibrosis. To elucidate the structural features of AAV5 that control its enhanced transduction of the apical surface of airway epithelia compared with other AAV serotypes, X-ray crystallographic studies of the viral capsid have been initiated. The production, purification, crystallization and preliminary crystallographic analysis of empty AAV5 viral capsids are reported. The crystals diffract X-rays to beyond 3.2 Å resolution using synchrotron radiation and belong to the orthorhombicmore » space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 264.7, b = 447.9, c = 629.7 Å. There is one complete T = 1 viral capsid per asymmetric unit. The orientation and position of the viral capsid in the asymmetric unit have been determined by rotation and translation functions, respectively, and the AAV5 structure determination is in progress.« less

Electrodeposition of gold thin films with controlled morphologies and their applications in electrocatalysis and SERS.

PubMed

Elias, Jamil; Gizowska, Magdalena; Brodard, Pierre; Widmer, Roland; Dehazan, Yoram; Graule, Thomas; Michler, Johann; Philippe, Laetitia

2012-06-29

Here, an easy and effective electrochemical route towards the synthesis of gold thin films with well-controlled roughness, morphology and crystallographic orientation is reported. To control these different factors, the applied potential during deposition played a major role. A tentative nucleation and growth mechanism is demonstrated by means of electrochemical characterizations and a formation mechanism is proposed. Interestingly, the differences in geometry and orientation of the different gold deposits have shown a clear correlation with the electrocatalytical activity in the case of oxygen sensing. In addition, not only the electrocatalytical activity but also the surface-enhanced Raman scattering of the gold deposits have been found to depend both on the roughness and on the size of the surface nanostructures, allowing a fine tuning by controlling these two parameters during deposition.

Electrodeposition of gold thin films with controlled morphologies and their applications in electrocatalysis and SERS

NASA Astrophysics Data System (ADS)

Elias, Jamil; Gizowska, Magdalena; Brodard, Pierre; Widmer, Roland; deHazan, Yoram; Graule, Thomas; Michler, Johann; Philippe, Laetitia

2012-06-01

Here, an easy and effective electrochemical route towards the synthesis of gold thin films with well-controlled roughness, morphology and crystallographic orientation is reported. To control these different factors, the applied potential during deposition played a major role. A tentative nucleation and growth mechanism is demonstrated by means of electrochemical characterizations and a formation mechanism is proposed. Interestingly, the differences in geometry and orientation of the different gold deposits have shown a clear correlation with the electrocatalytical activity in the case of oxygen sensing. In addition, not only the electrocatalytical activity but also the surface-enhanced Raman scattering of the gold deposits have been found to depend both on the roughness and on the size of the surface nanostructures, allowing a fine tuning by controlling these two parameters during deposition.

Three-Dimensional Stress Fields and Slip Systems for Single Crystal Superalloy Notched Specimens

NASA Technical Reports Server (NTRS)

Magnan, Shannon M.; Throckmorton, David (Technical Monitor)

2002-01-01

Single crystal superalloys have become increasingly popular for turbine blade and vane applications due to their high strength, and creep and fatigue resistance at elevated temperatures. The crystallographic orientation of a single crystal material greatly affects its material properties, including elastic modulus, shear modulus, and ductility. These directional properties, along with the type of loading and temperature, dictate an anisotropic response in the yield strength, creep resistance, creep rupture ductility, fatigue resistance, etc. A significant amount of research has been conducted to determine the material properties in the <001> orientation, yet the material properties deviating from the <001> orientation have not been assessed for all cases. Based on the desired application and design criteria, a crystal orientation is selected to yield the maximum properties. Currently, single crystal manufacturing is able to control the primary crystallographic orientation within 15 of the target orientation, which is an acceptable deviation to meet both performance and cost guidelines; the secondary orientation is rarely specified. A common experiment is the standard load-controlled tensile test, in which specimens with different orientations can be loaded to observe the material response. The deformation behavior of single-crystal materials under tension and compression is known to be a function of not only material orientation, but also of varying microdeformation (i.e. dislocation) mechanisms. The underlying dislocation motion causes deformation via slip, and affects the activation of specific slip systems based on load and orientation. The slip can be analyzed by observing the visible traces left on the surface of the specimen from the slip activity within the single crystal material. The goal of this thesis was to predict the slip systems activated in three-dimensional stress fields of a notched tensile specimen, as a function of crystal orientation, using finite element analysis without addressing microstructural deformation mechanisms that govern their activation. Out of three orientations tested, the specimen with a [110] load orientation and a [001] growth direction had the lowest maximum resolved shear stress; this specimen orientation appears to be the best design candidate for a tensile application.

Distinct crystallinity and orientations of hydroxyapatite thin films deposited on C- and A-plane sapphire substrates

NASA Astrophysics Data System (ADS)

Akazawa, Housei; Ueno, Yuko

2014-10-01

We report how the crystallinity and orientation of hydroxyapatite (HAp) films deposited on sapphire substrates depend on the crystallographic planes. Both solid-phase crystallization of amorphous HAp films and crystallization during sputter deposition at elevated temperatures were examined. The low-temperature epitaxial phase on C-plane sapphire substrates has c-axis orientated HAp crystals regardless of the crystallization route, whereas the preferred orientation switches to the (310) direction at higher temperatures. Only the symmetric stretching mode (ν1) of PO43- units appears in the Raman scattering spectra, confirming well-ordered crystalline domains. In contrast, HAp crystals grown on A-plane sapphire substrates are always oriented toward random orientations. Exhibiting all vibrational modes (ν1, ν3, and ν4) of PO43- units in the Raman scattering spectra reflects random orientation, violating the Raman selection rule. If we assume that Raman intensities of PO43- units represent the crystallinity of HAp films, crystallization terminating the surface with the C-plane is hindered by the presence of excess H2O and OH species in the film, whereas crystallization at random orientations on the A-plane sapphire is rather promoted by these species. Such contrasting behaviors between C-plane and A-plane substrates will reflect surface-plane dependent creation of crystalline seeds and eventually determine the orientation of resulting HAp films.

The effect of crystal orientation on the aluminum anodes of the aluminum-air batteries in alkaline electrolytes

NASA Astrophysics Data System (ADS)

Fan, Liang; Lu, Huimin; Leng, Jing; Sun, Zegao; Chen, Chunbo

2015-12-01

Recently, aluminum-air (Al-air) batteries have received attention from researchers as an exciting option for safe and efficient batteries. The electrochemical performance of Aluminum anode remains an active area of investigation. In this paper, the electrochemical properties of polycrystalline Al, Al (001), (110) and (111) single crystals are investigated using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) in 4 M NaOH and KOH. Hydrogen corrosion rates of the Al anodes are determined by hydrogen collection. Battery performance using the anodes is tested by constant current discharge at 10 mA cm-2. This is the first report showing that the electrochemical properties of Al are closely related to the crystallographic orientation in alkaline electrolytes. The (001) crystallographic plane has good corrosion resistance but (110) is more sensitive. Al (001) single crystals display higher anode efficiency and capacity density. Controlling the crystallographic orientation of the Al anode is another way to improve the performance of Al-air batteries in alkaline electrolytes.

Effect of the sample annealing temperature and sample crystallographic orientation on the charge kinetics of MgO single crystals subjected to keV electron irradiation.

PubMed

Boughariou, A; Damamme, G; Kallel, A

2015-04-01

This paper focuses on the effect of sample annealing temperature and crystallographic orientation on the secondary electron yield of MgO during charging by a defocused electron beam irradiation. The experimental results show that there are two regimes during the charging process that are better identified by plotting the logarithm of the secondary electron emission yield, lnσ, as function of the total trapped charge in the material QT. The impact of the annealing temperature and crystallographic orientation on the evolution of lnσ is presented here. The slope of the asymptotic regime of the curve lnσ as function of QT, expressed in cm(2) per trapped charge, is probably linked to the elementary cross section of electron-hole recombination, σhole, which controls the trapping evolution in the reach of the stationary flow regime. © 2014 The Authors Journal of Microscopy © 2014 Royal Microscopical Society.

Crystallographic Characterization on Polycrystalline Ni-Mn-Ga Alloys with Strong Preferred Orientation

PubMed Central

Li, Zongbin; Yang, Bo; Zou, Naifu; Zhang, Yudong; Esling, Claude; Gan, Weimin; Zhao, Xiang; Zuo, Liang

2017-01-01

Heusler type Ni-Mn-Ga ferromagnetic shape memory alloys can demonstrate excellent magnetic shape memory effect in single crystals. However, such effect in polycrystalline alloys is greatly weakened due to the random distribution of crystallographic orientation. Microstructure optimization and texture control are of great significance and challenge to improve the functional behaviors of polycrystalline alloys. In this paper, we summarize our recent progress on the microstructure control in polycrystalline Ni-Mn-Ga alloys in the form of bulk alloys, melt-spun ribbons and thin films, based on the detailed crystallographic characterizations through neutron diffraction, X-ray diffraction and electron backscatter diffraction. The presented results are expected to offer some guidelines for the microstructure modification and functional performance control of ferromagnetic shape memory alloys. PMID:28772826

Crystallographic control and texture inheritance during mylonitization of coarse grained quartz veins

NASA Astrophysics Data System (ADS)

Ceccato, Alberto; Pennacchioni, Giorgio; Menegon, Luca; Bestmann, Michel

2017-10-01

Quartz veins within Rieserferner pluton underwent deformation during post-magmatic cooling at temperature around 450 °C. Different crystallographic orientations of cm-sized quartz vein crystals conditioned the evolution of microstructures and crystallographic preferred orientations (CPO) during vein-parallel simple shear up to high shear strains (γ ≈ 10). For γ < 2, crystals stretched to ribbons of variable aspect ratios. The highest aspect ratios resulted from {m} glide in ribbons with c-axis sub-parallel to the shear zone vorticity Y-axis. Ribbons with c-axis orthogonal to Y (XZ-type ribbons) were stronger and hardened more quickly: they show lower aspect ratios and fine (grain size 10-20 μm) recrystallization along sets of microshear zones (μSZs) exploiting crystallographic planes. Distortion of XZ-type ribbons and recrystallization preferentially exploited the slip systems with misorientation axis close to Y. New grains of μSZs initiated by subgrain rotation recrystallization (SGR) and thereupon achieved high angle misorientations by a concurrent process of heterogeneous rigid grain rotation around Y associated with the confined shear within the μSZ. Dauphiné twinning occurred pervasively, but did not play a dominant role on μSZ nucleation. Recrystallization became widespread at γ > 2 and pervasive at γ ≈ 10. Ultramylonitic quartz veins are fine grained ( 10 μm, similar to new grains of μSZ) and show a CPO banding resulting in a bulk c-axis CPO with a Y-maximum, as part of a single girdle about orthogonal to the foliation, and orientations at the pole figure periphery at moderate to high angle to the foliation. This bulk CPO derives from steady-state SGR associated with preferential activity, in the different CPO bands, of slip systems generating subgrain boundaries with misorientation axes close to Y. The CPO of individual recrystallized bands is largely inherited from the original crystallographic orientation of the ribbons (and therefore vein crystals) from which they derived. High strain and pervasive recrystallization were not enough to reset the initial crystallographic heterogeneity and this CPO memory is explained by the dominance of SGR. This contrast with experimental observation of a rapid erasure of a pristine CPO by cannibalism from grains with the most favourably oriented slip system under dominant grain boundary migration recrystallization.

Rheology of the lithosphere: selected topics.

USGS Publications Warehouse

Kirby, S.H.; Kronenberg, A.K.

1987-01-01

Reviews recent results concerning the rheology of the lithosphere with special attention to the following topics: 1) the flexure of the oceanic lithosphere, 2) deformation of the continental lithosphere resulting from vertical surface loads and forces applied at plate margins, 3) the rheological stratification of the continents, 4) strain localization and shear zone development, and 5) strain-induced crystallographic preferred orientations and anisotropies in body-wave velocities. We conclude with a section citing the 1983-1986 rock mechanics literature by category.-Authors

Electronic GaAs-on-Silicon Material for Advanced High-Speed Optoelectronic Devices

DTIC Science & Technology

1991-01-01

of the substrate in contact with the growth ambient. Ira is the surface energy of the nucleated crystallite for a crystallographic orientation ( hkl ). A...Liquid-Phase Epitaxy" Journal of Applied Physics 63,4 (15 February 1988) 1075 -1079. 41. S. Sakai, S.S. Chang, R.V. Ramaswamy, J-H. Kim, G. Radha- krishnan...and Ge-Si-Pb Ternary Phase Diagram," Journal of the Electrochemical Society 117,8 (August 1970) 1075 -1079. 72. N.A. Yukasheva, K.S. Zhuravlev, S.I

Magnetic force microscopy studies in bulk polycrystalline iron

NASA Astrophysics Data System (ADS)

Abuthahir, J.; Kumar, Anish

2018-02-01

The paper presents magnetic force microscopy (MFM) studies on the effect of crystallographic orientation and external magnetic field on magnetic microstructure in a bulk polycrystalline iron specimen. The magneto crystalline anisotropic effect on the domain structure is characterized with the support of electron backscatter diffraction study. The distinct variations in magnetic domain structure are observed based on the crystallographic orientation of the grain surface normal with respect to the cube axis i.e. the easy axis of magnetization. Further, the local magnetization behavior is studied in-situ by MFM in presence of external magnetic field in the range of -2000 to 2000 Oe. Various micro-magnetization phenomena such as reversible and irreversible domain wall movements, expansion and contraction of domains, Barkhausen jump, bowing of a pinned domain wall and nucleation of a spike domain are visualized. The respective changes in the magnetic microstructure are compared with the bulk magnetization obtained using vibrating sample magnetometer. Bowing of a domain wall, pinned at two points, upon application of magnetic field is used to estimate the domain wall energy density. The MFM studies in presence of external field applied in two perpendicular directions are used to reveal the influence of the crystalline anisotropy on the local micro-magnetization.

Architecture of crossed-lamellar bivalve shells: the southern giant clam (Tridacna derasa, Röding, 1798).

PubMed

Agbaje, O B A; Wirth, R; Morales, L F G; Shirai, K; Kosnik, M; Watanabe, T; Jacob, D E

2017-09-01

Tridacna derasa shells show a crossed lamellar microstructure consisting of three hierarchical lamellar structural orders. The mineral part is intimately intergrown with 0.9 wt% organics, namely polysaccharides, glycosylated and unglycosylated proteins and lipids, identified by Fourier transform infrared spectrometry. Transmission electron microscopy shows nanometre-sized grains with irregular grain boundaries and abundant voids. Twinning is observed across all spatial scales and results in a spread of the crystal orientation angles. Electron backscatter diffraction analysis shows a strong fibre texture with the [001] axes of aragonite aligned radially to the shell surface. The aragonitic [100] and [010] axes are oriented randomly around [001]. The random orientation of anisotropic crystallographic directions in this plane reduces anisotropy of the Young's modulus and adds to the optimization of mechanical properties of bivalve shells.

Size and Crystallographic Orientation Effects on the Mechanical Behavior of 4H-SiC Micro-/nano-pillars

NASA Astrophysics Data System (ADS)

Guo, Xiaolei; Guo, Qiang; Li, Zhiqiang; Fan, Genlian; Xiong, Ding-Bang; Su, Yishi; Zhang, Jie; Tan, Zhanqiu; Guo, Cuiping; Zhang, Di

2018-02-01

Single crystalline 4H-SiC micro-/nano-pillars of various sizes and different crystallographic orientations were fabricated and tested by uniaxial compression. The pillars with zero shear stress resolved on the basal slip system were found to fracture in a brittle manner without showing significant size dependence, while the pillars with non-zero resolved shear stress showed a "smaller is stronger" behavior and a jerky plastic flow. These observations were interpreted by homogeneous dislocation nucleation and dislocation glide on the basal plane.

Three phase crystallography and solute distribution analysis during residual austenite decomposition in tempered nanocrystalline bainitic steels

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

Caballero, F.G.; Yen, Hung-Wei; Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006

2014-02-15

Interphase carbide precipitation due to austenite decomposition was investigated by high resolution transmission electron microscopy and atom probe tomography in tempered nanostructured bainitic steels. Results showed that cementite (θ) forms by a paraequilibrium transformation mechanism at the bainitic ferrite–austenite interface with a simultaneous three phase crystallographic orientation relationship. - Highlights: • Interphase carbide precipitation due to austenite decomposition • Tempered nanostructured bainitic steels • High resolution transmission electron microscopy and atom probe tomography • Paraequilibrium θ with three phase crystallographic orientation relationship.

Molecular catalysis science: Perspective on unifying the fields of catalysis.

PubMed

Ye, Rong; Hurlburt, Tyler J; Sabyrov, Kairat; Alayoglu, Selim; Somorjai, Gabor A

2016-05-10

Colloidal chemistry is used to control the size, shape, morphology, and composition of metal nanoparticles. Model catalysts as such are applied to catalytic transformations in the three types of catalysts: heterogeneous, homogeneous, and enzymatic. Real-time dynamics of oxidation state, coordination, and bonding of nanoparticle catalysts are put under the microscope using surface techniques such as sum-frequency generation vibrational spectroscopy and ambient pressure X-ray photoelectron spectroscopy under catalytically relevant conditions. It was demonstrated that catalytic behavior and trends are strongly tied to oxidation state, the coordination number and crystallographic orientation of metal sites, and bonding and orientation of surface adsorbates. It was also found that catalytic performance can be tuned by carefully designing and fabricating catalysts from the bottom up. Homogeneous and heterogeneous catalysts, and likely enzymes, behave similarly at the molecular level. Unifying the fields of catalysis is the key to achieving the goal of 100% selectivity in catalysis.

Molecular catalysis science: Perspective on unifying the fields of catalysis

PubMed Central

Ye, Rong; Hurlburt, Tyler J.; Sabyrov, Kairat; Alayoglu, Selim; Somorjai, Gabor A.

2016-01-01

Colloidal chemistry is used to control the size, shape, morphology, and composition of metal nanoparticles. Model catalysts as such are applied to catalytic transformations in the three types of catalysts: heterogeneous, homogeneous, and enzymatic. Real-time dynamics of oxidation state, coordination, and bonding of nanoparticle catalysts are put under the microscope using surface techniques such as sum-frequency generation vibrational spectroscopy and ambient pressure X-ray photoelectron spectroscopy under catalytically relevant conditions. It was demonstrated that catalytic behavior and trends are strongly tied to oxidation state, the coordination number and crystallographic orientation of metal sites, and bonding and orientation of surface adsorbates. It was also found that catalytic performance can be tuned by carefully designing and fabricating catalysts from the bottom up. Homogeneous and heterogeneous catalysts, and likely enzymes, behave similarly at the molecular level. Unifying the fields of catalysis is the key to achieving the goal of 100% selectivity in catalysis. PMID:27114536

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

Ye, Rong; Hurlburt, Tyler J.; Sabyrov, Kairat

Colloidal chemistry is used to control the size, shape, morphology, and composition of metal nanoparticles. Model catalysts as such are applied to catalytic transformations in the three types of catalysts: heterogeneous, homogeneous, and enzymatic. Real-time dynamics of oxidation state, coordination, and bonding of nanoparticle catalysts are put under the microscope using surface techniques such as sumfrequency generation vibrational spectroscopy and ambient pressure X-ray photoelectron spectroscopy under catalytically relevant conditions. It was demonstrated that catalytic behavior and trends are strongly tied to oxidation state, the coordination number and crystallographic orientation of metal sites, and bonding and orientation of surface adsorbates. Itmore » was also found that catalytic performance can be tuned by carefully designing and fabricating catalysts from the bottom up. Homogeneous and h eterogeneous catalysts, and likely enzymes, behave similarly at the molecular level. Finally, unifying the fields of catalysis is the key to achieving the goal of 100% selectivity in catalysis.« less

Localized deformation in Ni-Mn-Ga single crystals

NASA Astrophysics Data System (ADS)

Davis, Paul H.; Efaw, Corey M.; Patten, Lance K.; Hollar, Courtney; Watson, Chad S.; Knowlton, William B.; Müllner, Peter

2018-06-01

The magnetomechanical behavior of ferromagnetic shape memory alloys such as Ni-Mn-Ga, and hence the relationship between structure and nanoscale magnetomechanical properties, is of interest for their potential applications in actuators. Furthermore, due to its crystal structure, the behavior of Ni-Mn-Ga is anisotropic. Accordingly, nanoindentation and magnetic force microscopy were used to probe the nanoscale mechanical and magnetic properties of electropolished single crystalline 10M martensitic Ni-Mn-Ga as a function of the crystallographic c-axis (easy magnetization) direction relative to the indentation surface (i.e., c-axis in-plane versus out-of-plane). Load-displacement curves from 5-10 mN indentations on in-plane regions exhibited pop-in during loading, whereas this phenomenon was absent in out-of-plane regions. Additionally, the reduced elastic modulus measured for the c-axis out-of-plane orientation was ˜50% greater than for in-plane. Although heating above the transition temperature to the austenitic phase followed by cooling to the room temperature martensitic phase led to partial recovery of the indentation deformation, the magnitude and direction of recovery depended on the original relative orientation of the crystallographic c-axis: positive recovery for the in-plane orientation versus negative recovery (i.e., increased indent depth) for out-of-plane. Moreover, the c-axis orientation for out-of-plane regions switched to in-plane upon thermal cycling, whereas the number of twins in the in-plane regions increased. We hypothesize that dislocation plasticity contributes to the permanent deformation, while pseudoelastic twinning causes pop-in during loading and large recovery during unloading in the c-axis in-plane case. Minimization of indent strain energy accounts for the observed changes in twin orientation and number following thermal cycling.

Investigation of the shear response and geometrically necessary dislocation densities in shear localization in high-purity titanium

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

Zhu, Chaoyi; Livescu, Veronica; Harrington, Tyler

The influence of microstructural anisotropy on shear response of high-purity titanium was studied using the compact forced-simple-shear specimen (CFSS) loaded under quasi-static loading conditions. Post-mortem characterization reveals significant difference in shear response of different directions in the same material due to material crystallographic texture anisotropy. Shear bands are narrower in specimens in which the shear zone is aligned along the direction with a strong {0001} basal texture. Twinning was identified as an active mechanism to accommodate strains in the shear region in both orientations. This paper confirms the applicability of the CFSS design for the investigation of differences in themore » shear response of materials as a function of process-induced crystallographic texture. A detailed, systematic approach to quantifying shear band evolution by evaluating geometrically necessary dislocations (GND) associated with crystallographic anisotropy is presented. Finally, the results show that: i) line average GND density profiles, for Ti samples that possess a uniform equiaxed-grain structure, but with strong crystallographic anisotropy, exhibit significant differences in GND density close to the shear band center; ii) GND profiles decrease steadily away from the shear band as the plastic strain diminishes, in agreement with Ashby's theory of work hardening, where the higher GND density in the through-thickness (TT) orientation is a result of restricted < a > type slip in the shear band compared with in-plane (IP) samples; iii) the anisotropy in deformation response is derived from initial crystallographic texture of the materials, where GND density of < a > GNDs are higher adjacent to the shear band in the through-thickness sample oriented away from easy slip, but the density of < c+a > type GNDs are very similar in these two samples; and iv) the increase in grain average GND density was determined to have strong correlation to an increase in the Euler Φ angle of the grain average orientation, indicating an increased misorientation angle evolution.« less

Investigation of the shear response and geometrically necessary dislocation densities in shear localization in high-purity titanium

DOE PAGES

Zhu, Chaoyi; Livescu, Veronica; Harrington, Tyler; ...

2017-03-31

The influence of microstructural anisotropy on shear response of high-purity titanium was studied using the compact forced-simple-shear specimen (CFSS) loaded under quasi-static loading conditions. Post-mortem characterization reveals significant difference in shear response of different directions in the same material due to material crystallographic texture anisotropy. Shear bands are narrower in specimens in which the shear zone is aligned along the direction with a strong {0001} basal texture. Twinning was identified as an active mechanism to accommodate strains in the shear region in both orientations. This paper confirms the applicability of the CFSS design for the investigation of differences in themore » shear response of materials as a function of process-induced crystallographic texture. A detailed, systematic approach to quantifying shear band evolution by evaluating geometrically necessary dislocations (GND) associated with crystallographic anisotropy is presented. Finally, the results show that: i) line average GND density profiles, for Ti samples that possess a uniform equiaxed-grain structure, but with strong crystallographic anisotropy, exhibit significant differences in GND density close to the shear band center; ii) GND profiles decrease steadily away from the shear band as the plastic strain diminishes, in agreement with Ashby's theory of work hardening, where the higher GND density in the through-thickness (TT) orientation is a result of restricted < a > type slip in the shear band compared with in-plane (IP) samples; iii) the anisotropy in deformation response is derived from initial crystallographic texture of the materials, where GND density of < a > GNDs are higher adjacent to the shear band in the through-thickness sample oriented away from easy slip, but the density of < c+a > type GNDs are very similar in these two samples; and iv) the increase in grain average GND density was determined to have strong correlation to an increase in the Euler Φ angle of the grain average orientation, indicating an increased misorientation angle evolution.« less

Near surface mechanical properties of optical single crystals and surface response to deterministic microgrinding

NASA Astrophysics Data System (ADS)

Randi, Joseph A., III

2005-12-01

This thesis makes use of microindentation, nanoindentation and nanoscratching methods to better understand the mechanical properties of single crystalline silicon, calcium fluoride, and magnesium fluoride. These properties are measured and are used to predict the material's response to material removal, specifically by grinding and polishing, which is a combination of elastic, plastic and fracture processes. The hardness anisotropy during Knoop microindentation, hardness from nanoindentation, and scratch morphology from nanoscratching are reported. This information is related to the surface microroughness from grinding. We show that mechanical property relationships that predict the surface roughness from lapping and deterministic microgrinding of optical glasses are applicable to single crystals. We show the range of hardness from some of the more common crystallographic faces. Magnesium fluoride, having a tetragonal structure, has 2-fold hardness anisotropy. Nanoindentation, as expected provides higher hardness than microindentation, but anisotropy is not observed. Nanoscratching provides the scratch profile during loading, after the load has been removed, and the coefficient of friction during the loading. Ductile and brittle mode scratching is present with brittle mode cracking being orientation specific. Subsurface damage (SSD) measurements are made using a novel process known as the MRF technique. Magnetorheological finishing is used to polish spots into the ground surface where SSD can be viewed. SSD is measured using an optical microscope and knowledge of the spot profile. This technique is calibrated with a previous technique and implemented to accurately measure SSD in single crystals. The data collected are compared to the surface microroughness of the ground surface, resulting in an upper bound relationship. The results indicate that SSD is always less than 1.4 times the peak-to-valley surface microroughness for single crystals regardless of the grinding conditions or mechanical properties. Single crystals have greater strain rate effects associated than optical glasses. Hence, the strain rate is investigated during grinding by applying more aggressive process parameters and measuring the resulting surface finish. It is observed that while there are weak materials and crystallographic orientation effects from process parameters, the changes in strain rate do not affect the surface finish of these materials.

Method for determining the composition and orientation of III-V {001} semiconductor surfaces

NASA Astrophysics Data System (ADS)

Sung, M. M.; Kim, C.; Rabalais, J. W.

1996-09-01

A method for determining the composition and orientation of III-V {001} semiconductor surfaces is presented and applications are described. The information is obtained from the techniques of time-of-flight scattering and recoiling spectrometry (TOF-SARS), using the composition from azimuth-specific elemental accessibilities (CASEA) method, and low energy electron diffraction (LEED). The azimuth-specific elemental accessibilities (ASEA) are measured experimentally and calculated from the number of accessible atoms in the unit cell and from three-dimensional trajectory simulations using the SARIC program. The in situ analyses identify the 1st-layer elemental species and determine the orientation of the reconstructed surface symmetry elements with respect to the bulk crystallographic directions. This is demonstrated for the III-V {001} compound semiconductor surfaces of GaAs and InAs in the (4 × 2) and (4 × 2) phases and InP in the (4 × 2) phase. The analyses confirm the missing-row-dimer (MRD) structure for GaAs and InAs in which the missing row direction is parallel to the direction of the 1st-layer multimers (dimers) and the missing-row-trimer-dimer (MRTD) structure for InP in which the missing row direction is perpendicular to the direction of the 1st-layer multimers (trimers).

Effect of crystallographic orientations of grains on the global mechanical properties of steel sheets by depth sensing indentation

NASA Astrophysics Data System (ADS)

Burik, P.; Pesek, L.; Kejzlar, P.; Andrsova, Z.; Zubko, P.

2017-01-01

The main idea of this work is using a physical model to prepare a virtual material with required properties. The model is based on the relationship between the microstructure and mechanical properties. The macroscopic (global) mechanical properties of steel are highly dependent upon microstructure, crystallographic orientation of grains, distribution of each phase present, etc... We need to know the local mechanical properties of each phase separately in multiphase materials. The grain size is a scale, where local mechanical properties are responsible for the behavior. Nanomechanical testing using depth sensing indentation (DSI) provides a straightforward solution for quantitatively characterizing each of phases in microstructure because it is very powerful technique for characterization of materials in small volumes. The aim of this experimental investigation is: (i) to prove how the mixing rule works for local mechanical properties (indentation hardness HIT) in microstructure scale using the DSI technique on steel sheets with different microstructure; (ii) to compare measured global properties with properties achieved by mixing rule; (iii) to analyze the effect of crystallographic orientations of grains on the mixing rule.

Crystallographic Orientation Effect on Electromigration in Ni-Sn Microbump

NASA Astrophysics Data System (ADS)

Huang, Yi-Ting; Chen, Chih-Hao; Chakroborty, Subhendu; Wu, Albert T.

2017-09-01

This article addresses the reliability challenges regarding electromigration in developing three-dimensional integrated circuits (3D-ICs). The line-type sandwich structure of Ni/Sn3.5Ag(15 μm)/Ni was used to simulate microbumps to examine the reliability of electromigration in 3D-IC technology. The solder strip of Ni/Sn3.5Ag(15 μm)/Ni was stressed with a current density of 1.0 × 104 A/cm2 at 150°C. The current stressing enhanced the reaction between the solder and Ni to form Ni3Sn4, which occupied the entire joint and transformed into a Ni/Ni3Sn4/Ni structure when the solder was completely consumed. Electron backscatter diffraction was used to analyze the crystallographic characteristics of Sn and Ni3Sn4 as related to the electromigration effect. The results indicated that the crystallographic orientation of Sn plays a significant role in the Ni/Sn3.5Ag/Ni, whereas the orientation of Ni3Sn4 is the dominant factor of diffusion behavior in the Ni/Ni3Sn4/Ni.

Thermal expansion and elastic anisotropy in single crystal Al2O3 and SiC reinforcements

NASA Technical Reports Server (NTRS)

Salem, Jonathan A.; Li, Zhuang; Bradt, Richard C.

1994-01-01

In single crystal form, SiC and Al2O3 are attractive reinforcing components for high temperature composites. In this study, the axial coefficients of thermal expansion and single crystal elastic constants of SiC and Al2O3 were used to determine their coefficients of thermal expansion and Young's moduli as a function of crystallographic orientation and temperature. SiC and Al2O3 exhibit a strong variation of Young's modulus with orientation; however, their moduli and anisotropies are weak functions of temperature below 1000 C. The coefficients of thermal expansion exhibit significant temperature dependence, and that of the non-cubic Al2O3 is also a function of crystallographic orientation.

Deformation of periodic nanovoid structures in Mg single crystals

NASA Astrophysics Data System (ADS)

Xu, Shuozhi; Su, Yanqing; Zare Chavoshi, Saeed

2018-01-01

Large scale molecular dynamics (MD) simulations in Mg single crystal containing periodic cylindrical voids subject to uniaxial tension along the z direction are carried out. Models with different initial void sizes and crystallographic orientations are explored using two interatomic potentials. It is found that (i) a larger initial void always leads to a lower yield stress, in agreement with an analytic prediction; (ii) in the model with x[\\bar{1}100]-y[0001]-z[11\\bar{2}0] orientations, the two potentials predict different types of tension twins and phase transformation; (iii) in the model with x[0001]-y[11\\bar{2}0]-z[\\bar{1}100] orientations, the two potentials identically predict the nucleation of edge dislocations on the prismatic plane, which then glide away from the void, resulting in extrusions at the void surface; in the case of the smallest initial void, these surface extrusions pinch the void into two voids. Besides bringing new physical understanding of the nanovoid structures, our work highlights the variability and uncertainty in MD simulations arising from the interatomic potential, an issue relatively lightly addressed in the literature to date.

Orientation and temperature dependence of some mechanical properties of the single-crystal nickel-base superalloy Rene N4. II - Low cycle fatigue behavior

NASA Technical Reports Server (NTRS)

Gabb, T. P.; Gayda, J.; Miner, R. V.

1986-01-01

The low cycle fatigue (LCF) properties of a single-crystal nickel-base superalloy Rene N4, have been examined at 760 and 980 C in air. Specimens having crystallographic orientations near the 001, 011, -111, 023, -236, and -145 lines were tested in fully reversed, total-strain-controlled LCF tests at a frequency of 0.1 Hz. At 760 C, this alloy exhibited orientation dependent tension-compression anisotropies of yielding which continued to failure. Also at 760 C, orientations exhibiting predominately single slip exhibited serrated yielding for many cycles. At 980 C, orientation dependencies of yielding behavior were smaller. In spite of the tension-compression anisotropies, cyclic stress range-strain range behavior was not strongly orientation dependent for either test temperature. Fatigue life on a total strain range basis was highly orientation dependent at 760 and 980 C and was related chiefly to elastic modulus, low modulus orientations having longer lives. Stage I crack growth on 111 planes was dominant at 760 C, while Stage II crack growth occurred at 980 C. Crack initiation generally occurred at near-surface micropores, but occasionally at oxidation spikes in the 980 C tests.

Polycrystal-Plasticity Simulation of Roping in AA 6xxx Automotive Sheet Alloys

NASA Astrophysics Data System (ADS)

Engler, O.; Schäfer, C.; Brinkman, H.-J.

The occurrence of roping in AA 6xxx series sheet for car body applications is caused by the collective deformation of band-like clusters of grains with similar crystallographic orientation. In this study large-scale orientation maps obtained by electron back-scattered diffraction (EBSD) are input into a visco-plastic self-consistent polycrystal-plasticity model to analyze the strain anisotropy caused by the topographic arrangement of the recrystallization texture orientations and, in turn, the occurrence of roping. At variance to earlier studies, the measurements were carried out in the short transverse section of the sheets so as to get information on distribution and morphology of orientation clusters through the sheet thickness. Then, narrow bands in the EBSD maps aligned parallel to the ridges on the sheet surface are considered, and the variation in macroscopic strain response from band to band is determined. For a given deformation of the sample these simulations yield quantitative information on the level of roping of Al-alloy sheet for car body applications.

Texture inheritance from austenite to 7 M martensite in Ni-Mn-Ga melt-spun ribbons

NASA Astrophysics Data System (ADS)

Li, Zongbin; Jiang, Yiwen; Li, Zhenzhuang; Yang, Yiqiao; Yang, Bo; Zhang, Yudong; Esling, Claude; Zhao, Xiang; Zuo, Liang

In this work, Ni53Mn22Ga25 and Ni51Mn27Ga22 ribbons with austenite and 7 M martensite at room temperature respectively, were prepared by melt-spinning. Through the detailed crystallographic analyses, the preferred orientation in ribbons was confirmed. It is shown that the austenite in Ni53Mn22Ga25 ribbons forms a preferred orientation with {4 0 0}A in parallel to ribbon plane, whereas the 7 M martensite in Ni51Mn27Ga22 ribbons develops the preferred orientation with {2 0 -20}7M, {2 0 20}7M, and {0 4 0}7M crystallographic planes parallel to the ribbon plane. Since {2 0 -20}7M, {2 0 20}7M, and {0 4 0}7M are originated from {4 0 0}A, the preferred orientation in ribbons thus can be inherited after the martensitic transformation. Such texture inheritance is attributed to the intrinsic orientation relationship between austenite and 7 M martensite.

Three sets of crystallographic sub-planar structures in quartz formed by tectonic deformation

NASA Astrophysics Data System (ADS)

Derez, Tine; Pennock, Gill; Drury, Martyn; Sintubin, Manuel

2016-05-01

In quartz, multiple sets of fine planar deformation microstructures that have specific crystallographic orientations parallel to planes with low Miller-Bravais indices are commonly considered as shock-induced planar deformation features (PDFs) diagnostic of shock metamorphism. Using polarized light microscopy, we demonstrate that up to three sets of tectonically induced sub-planar fine extinction bands (FEBs), sub-parallel to the basal, γ, ω, and π crystallographic planes, are common in vein quartz in low-grade tectonometamorphic settings. We conclude that the observation of multiple (2-3) sets of fine scale, closely spaced, crystallographically controlled, sub-planar microstructures is not sufficient to unambiguously distinguish PDFs from tectonic FEBs.

Application of Single Crystal Failure Criteria: Theory and Turbine Blade Case Study

NASA Technical Reports Server (NTRS)

Sayyah, Tarek; Swanson, Gregory R.; Schonberg, W. P.

1999-01-01

The orientation of the single crystal material within a structural component is known to affect the strength and life of the part. The first stage blade of the High Pressure Fuel Turbopump (HPFTP)/ Alternative Turbopump Development (ATD), of the Space Shuttle Main Engine (SSME) was used to study the effects of secondary axis'orientation angles on the failure rate of the blade. A new failure criterion was developed based on normal and shear strains on the primary crystallographic planes. The criterion was verified using low cycle fatigue (LCF) specimen data and a finite element model of the test specimens. The criterion was then used to study ATD/HPFTP first stage blade failure events. A detailed ANSYS finite element model of the blade was used to calculate the failure parameter for the different crystallographic orientations. A total of 297 cases were run to cover a wide range of acceptable orientations within the blade. Those orientations are related to the base crystallographic coordinate system that was created in the ANSYS finite element model. Contour plots of the criterion as a function of orientation for the blade tip and attachment were obtained. Results of the analysis revealed a 40% increase in the failure parameter due to changing of the primary and secondary axes of material orientations. A comparison between failure criterion predictions and actual engine test data was then conducted. The engine test data comes from two ATD/HPFTP builds (units F3- 4B and F6-5D), which were ground tested on the SSME at the Stennis Space Center in Mississippi. Both units experienced cracking of the airfoil tips in multiple blades, but only a few cracks grew all the way across the wall of the hollow core airfoil.

Structure and crystallography of foliated and chalk shell microstructures of the oyster Magallana: the same materials grown under different conditions.

PubMed

Checa, Antonio G; Harper, Elizabeth M; González-Segura, Alicia

2018-05-14

Oyster shells are mainly composed of layers of foliated microstructure and lenses of chalk, a highly porous, apparently poorly organized and mechanically weak material. We performed a structural and crystallographic study of both materials, paying attention to the transitions between them. The morphology and crystallography of the laths comprising both microstructures are similar. The main differences were, in general, crystallographic orientation and texture. Whereas the foliated microstructure has a moderate sheet texture, with a defined 001 maximum, the chalk has a much weaker sheet texture, with a defined 011 maximum. This is striking because of the much more disorganized aspect of the chalk. We hypothesize that part of the unanticipated order is inherited from the foliated microstructure by means of, possibly, [Formula: see text] twinning. Growth line distribution suggests that during chalk formation, the mantle separates from the previous shell several times faster than for the foliated material. A shortage of structural material causes the chalk to become highly porous and allows crystals to reorient at a high angle to the mantle surface, with which they continue to keep contact. In conclusion, both materials are structurally similar and the differences in orientation and aspect simply result from differences in growth conditions.

Stress dependence of the Raman spectrum of polycrystalline barium titanate in presence of localized domain texture

NASA Astrophysics Data System (ADS)

Sakashita, Tatsuo; Deluca, Marco; Yamamoto, Shinsuke; Chazono, Hirokazu; Pezzotti, Giuseppe

2007-06-01

The stress dependence of the Raman spectrum of polycrystalline barium titanate (BaTiO3, BT) ceramics has been examined with microprobe polarized Raman spectroscopy. The angular dependence of the Raman spectrum of the tetragonal BT crystal has been theoretically established, enabling us to assess the stress dependence of selected spectral modes without the influence of crystallographic domain orientation. Upon considering the frequency shift of selected Raman modes as a function of orientation between the crystallographic axis and the polarization vector of incident and scattered light, a suitable instrumental configuration has been selected, which allowed a direct residual stress measurement according to a modified piezospectroscopic procedure. The analysis is based on the selection of mixed photostimulated spectral modes in two perpendicular angular orientations.

Shock Condition Forensics and Cryptic Phase Transformations from Crystallographic Orientation Relationships in Zircon

NASA Astrophysics Data System (ADS)

Timms, N. E.; Erickson, T. M.; Cavosie, A. J.; Pearce, M. A.; Reddy, S. M.; Zanetti, M.; Tohver, E.; Schmieder, M.; Nemchin, A. A.; Wittmann, A.

2016-08-01

We present an approach to constrain pressure and temperature conditions during impact events involving identification of cryptic histories of phase transformations from orientation relationships in shocked zircon, linked to new P-T phase diagrams.

Seedlayer and underlayer effects on the crystallographic orientation and magnetic recording performance of glass media

NASA Astrophysics Data System (ADS)

Zheng, Min; Choe, Geon; Johnson, Kenneth E.

2002-05-01

Seedlayer and underlayer effects on crystallographic orientation and recording performance were studied for CoCrPtB media sputtered on glass substrates. For this study, the seedlayers are XAl (X=Ni, Co, Ti, and Ru) and the underlayers are CrY (Y=V, Mo, W, and Ti). It was found that not only different seedlayers, but also different combinations of seedlayer and underlayer, led to different magnetic performance. NiAl and CoAl seedlayers orient the Co c axis to (10.0) and TiAl and RuAl seedlayers produce (11.0) Co orientation. For the NiAl and CoAl seedlayer, CrV and CrW underlayers develop less out-of-plane c-axis orientation and higher coercivity and coercive squareness while CrTi and CrMo underlayers work better for TiAl and RuAl seedlayers, respectively. Media with RuAl seedlayers have better parametric performance than media with NiAl and CoAl seedlayers. The detailed relationship between seedlayer and underlayer types and crystal orientation and recording performance is discussed.

The Effects of Grain Size and Texture on Dynamic Abnormal Grain Growth in Mo

NASA Astrophysics Data System (ADS)

Noell, Philip J.; Taleff, Eric M.

2016-10-01

This is the first report of abnormal grain morphologies specific to a Mo sheet material produced from a commercial-purity arc-melted ingot. Abnormal grains initiated and grew during plastic deformation of this material at temperatures of 1793 K and 1813 K (1520 °C and 1540 °C). This abnormal grain growth during high-temperature plastic deformation is termed dynamic abnormal grain growth, DAGG. DAGG in this material readily consumes nearly all grains near the sheet center while leaving many grains near the sheet surface unconsumed. Crystallographic texture, grain size, and other microstructural features are characterized. After recrystallization, a significant through-thickness variation in crystallographic texture exists in this material but does not appear to directly influence DAGG propagation. Instead, dynamic normal grain growth, which may be influenced by texture, preferentially occurs near the sheet surface prior to DAGG. The large grains thus produced near the sheet surface inhibit the subsequent growth of the abnormal grains produced by DAGG, which preferentially consume the finer grains near the sheet center. This produces abnormal grains that span the sheet center but leave unconsumed polycrystalline microstructure near the sheet surface. Abnormal grains are preferentially oriented with the < 110rangle approximately along the tensile axis. These results provide additional new evidence that boundary curvature is the primary driving force for DAGG in Mo.

Surface properties of atomically flat poly-crystalline SrTiO3

PubMed Central

Woo, Sungmin; Jeong, Hoidong; Lee, Sang A.; Seo, Hosung; Lacotte, Morgane; David, Adrian; Kim, Hyun You; Prellier, Wilfrid; Kim, Yunseok; Choi, Woo Seok

2015-01-01

Comparison between single- and the poly-crystalline structures provides essential information on the role of long-range translational symmetry and grain boundaries. In particular, by comparing single- and poly-crystalline transition metal oxides (TMOs), one can study intriguing physical phenomena such as electronic and ionic conduction at the grain boundaries, phonon propagation, and various domain properties. In order to make an accurate comparison, however, both single- and poly-crystalline samples should have the same quality, e.g., stoichiometry, crystallinity, thickness, etc. Here, by studying the surface properties of atomically flat poly-crystalline SrTiO3 (STO), we propose an approach to simultaneously fabricate both single- and poly-crystalline epitaxial TMO thin films on STO substrates. In order to grow TMOs epitaxially with atomic precision, an atomically flat, single-terminated surface of the substrate is a prerequisite. We first examined (100), (110), and (111) oriented single-crystalline STO surfaces, which required different annealing conditions to achieve atomically flat surfaces, depending on the surface energy. A poly-crystalline STO surface was then prepared at the optimum condition for which all the domains with different crystallographic orientations could be successfully flattened. Based on our atomically flat poly-crystalline STO substrates, we envision expansion of the studies regarding the TMO domains and grain boundaries. PMID:25744275

Three-Dimensional Mantle Flow Near an Oceanic Paleotransform Fault System: Geological Constraints From the Bogota Peninsula, New Caledonia

NASA Astrophysics Data System (ADS)

Chatzaras, V.; Kruckenberg, S. C.; Titus, S.; Tikoff, B.; Teyssier, C. P.; Drury, M. R.

2016-12-01

We provide geological constraints on mantle deformation across a system of two oceanic paleotransform faults exposed in the Bogota Peninsula area, New Caledonia. Mantle deformation occurred at depths corresponding to temperatures of 900 oC and is highly heterogeneous. The paleotransform faults consist of mylonitic shear zones ( 1 km wide), and are surrounded by broader areas in which rotation of both the shape fabric (foliation and lineation) and olivine crystallographic preferred orientation (CPO) takes place. Outside the plaeotransform faults, mantle flows oblique to the strike of the mylonitic zones and is characterized by lateral variations in the flow direction. To further constrain the kinematics and type of deformation, we determine the orientation of the crystallographic vorticity axes as an independent tool for constraining deformation geometry (e.g., simple shear, transpression, transtension). The observed mantle flow is associated to lateral variations in: 1) the geometry and degree of anisotropy of spinel shape fabric; 2) olivine CPO type; 3) amount of stretching; and 4) the orientation of the crystallographic vorticity axes. Upper mantle in the vicinity of oceanic transform faults may be characterized by complex, three-dimensional flow patterns and deformation geometries deviating from simple shear.

Isotropic and anisotropic strain-induced self-assembled oxide nanostructures

NASA Astrophysics Data System (ADS)

Gibert, Marta; Abellan, Patricia; Benedetti, Alessandro; Sandiumenge, Felip; Puig, Teresa; Obradors, Xavier

2009-03-01

The apparition of new functionalities based on size- and shape-dependent properties requires strategies for the formation of well-defined structures at nanometric scale. We present a bottom-up low-cost chemically-derived methodology based on the control of strain and surface energies anisotropies in CeO2/LAO system to tune the lateral aspect ratio, orientation and kinetics of interfacial oxide nanostructures. Self-organized uniform square-based nanopyramids form under isotropic strain [1]. In contrast, highly elongated nanostructures (long/short axis ˜20) grow induced by biaxial anisotropic strain and anisotropic surface energies. Island's distinct crystallographic orientation is the clue of their differentiated shape, and also influences their distinct evolution. The kinetically-limited coarsening of isotropic nanodots contrasts with the ultrafast kinetics of anisotropic islands. Experimental analyses are based on AFM, TEM, XRD and RHEED, and simulations based on a thermodynamic model enables us to confirm the equilibrium shape of each sort of island's shape in relation to its misfit strain and surface characteristics. [1] Gibert, M. et al., Adv.Materials 19 (22), 3937 (2007).

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

NASA Astrophysics Data System (ADS)

He, Pan; Zhang, Steven S.-L.; Zhu, Dapeng; Liu, Yang; Wang, Yi; Yu, Jiawei; Vignale, Giovanni; Yang, Hyunsoo

2018-05-01

Surface states of three-dimensional topological insulators exhibit the phenomenon of spin-momentum locking, whereby the orientation of an electron spin is determined by its momentum. Probing the spin texture of these states is of critical importance for the realization of topological insulator devices, but the main technique currently available is spin- and angle-resolved photoemission spectroscopy. Here we reveal a close link between the spin texture and a new kind of magnetoresistance, which depends on the relative orientation of the current with respect to the magnetic field as well as the crystallographic axes, and scales linearly with both the applied electric and magnetic fields. This bilinear magnetoelectric resistance can be used to map the spin texture of topological surface states by simple transport measurements. For a prototypical Bi2Se3 single layer, we can map both the in-plane and out-of-plane components of the spin texture (the latter arising from hexagonal warping). Theoretical calculations suggest that the bilinear magnetoelectric resistance originates from conversion of a non-equilibrium spin current into a charge current under application of the external magnetic field.

Quantitative regulation of bone-mimetic, oriented collagen/apatite matrix structure depends on the degree of osteoblast alignment on oriented collagen substrates.

PubMed

Matsugaki, Aira; Isobe, Yoshihiro; Saku, Taro; Nakano, Takayoshi

2015-02-01

Bone tissue has a specific anisotropic morphology derived from collagen fiber alignment and the related apatite crystal orientation as a bone quality index. However, the precise mechanism of cellular regulation of the crystallographic orientation of apatite has not been clarified. In this study, anisotropic construction of cell-produced mineralized matrix in vitro was established by initiating organized cellular alignment and subsequent oriented bone-like matrix (collagen/apatite) production. The oriented collagen substrates with three anisotropic levels were prepared by a hydrodynamic method. Primary osteoblasts were cultured on the fabricated substrates until mineralized matrix formation is confirmed. Osteoblast alignment was successfully regulated by the level of substrate collagen orientation, with preferential alignment along the direction of the collagen fibers. Notably, both fibrous orientation of newly synthesized collagen matrix and c-axis of produced apatite crystals showed preferential orientation along the cell direction. Because the degree of anisotropy of the deposited apatite crystals showed dependency on the directional distribution of osteoblasts cultured on the oriented collagen substrates, the cell orientation determines the crystallographic anisotropy of produced apatite crystals. To the best of our knowledge, this is the first report demonstrating that bone tissue anisotropy, even the alignment of apatite crystals, is controllable by varying the degree of osteoblast alignment via regulating the level of substrate orientation. © 2014 Wiley Periodicals, Inc.

Virtual Electrochemical Strain Microscopy of Polycrystalline LiCoO2 Films

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

Chung, Ding-wen; Balke, Nina; Kalinin, Sergei V

2011-01-01

A recently developed technique, electrochemical strain microscopy (ESM), utilizes the strong coupling between ionic current and anisotropic volumetric chemical expansion of lithium-ion electrode materials to dynamically probe the sub-one-hundred? nm inter-facial kinetic intercalation properties. A numerical technique based on the finite element method was developed to analyze the underlying physics that govern the ESM signal generation and establish relations to battery performance. The performed analysis demonstrates that the diffusion path within a thin film is tortuous and the extent of lithium diffusion into the electrode is dependent on the SPM-tip-imposed overpotential frequency. The detected surface actuation gives rise to themore » development of an electromechanical hysteresis loop whose shape is dependent on grain size and overpotential frequency. Shape and tilting angle of the loop are classified into low and high frequency regimes, separated by a transition frequency which is also a function of lithium diffusivity and grain size, f{sub T} = D//{sup 2}. Research shows that the crystallographic orientation of the surface actuated grain has a significant impact on the shape of the loop. The polycrystalline crystallographic orientation of the grains induces a diffusion path network in the electrode which impacts on the mechanical reliability of the battery. Simulations demonstrate that continuous battery cycling results in a cumulative capacity loss as a result of the hysteric non-reversible lithium intercalation. Furthermore, results suggest that ESM has the capability to infer the local out-of-plane lithium diffusivity and the out-of-plane contribution to Vegard tensor.« less

Virtual Electrochemical Strain Microscopy of Polycrystalline LiCoO2 Films

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

Chung, Ding-Wen; Balke, Nina; Kalinin, Sergei V.

2011-08-03

A recently developed technique, electrochemical strain microscopy (ESM), utilizes the strong coupling between ionic current and anisotropic volumetric chemical expansion of lithium-ion electrode materials to dynamically probe the sub-one-hundred? nm inter-facial kinetic intercalation properties. A numerical technique based on the finite element method was developed to analyze the underlying physics that govern the ESM signal generation and establish relations to battery performance. The performed analysis demonstrates that the diffusion path within a thin film is tortuous and the extent of lithium diffusion into the electrode is dependent on the SPM-tip-imposed overpotential frequency. The detected surface actuation gives rise to themore » development of an electromechanical hysteresis loop whose shape is dependent on grain size and overpotential frequency. Shape and tilting angle of the loop are classified into low and high frequency regimes, separated by a transition frequency which is also a function of lithium diffusivity and grain size, f T = D/l₂. Research shows that the crystallographic orientation of the surface actuated grain has a significant impact on the shape of the loop. The polycrystalline crystallographic orientation of the grains induces a diffusion path network in the electrode which impacts on the mechanical reliability of the battery. Simulations demonstrate that continuous battery cycling results in a cumulative capacity loss as a result of the hysteric non-reversible lithium intercalation. Furthermore, results suggest that ESM has the capability to infer the local out-of-plane lithium diffusivity and the out-of-plane contribution to Vegard tensor.« less

VO.sub.2 precipitates for self-protected optical surfaces

DOEpatents

Gea, Laurence A.; Boatner, Lynn A.

1999-01-01

A method for forming crystallographically coherent precipitates of vanadium dioxide in the near-surface region of sapphire and the resulting product is disclosed. Ions of vanadium and oxygen are stoichiometrically implanted into a sapphire substrate (Al.sub.2 O.sub.3), and subsequently annealed to form vanadium dioxide precipitates in the substrate. The embedded VO.sub.2 precipitates, which are three-dimensionally oriented with respect to the crystal axes of the Al.sub.2 O.sub.3 host lattice, undergo a first-order monoclinic-to-tetragonal (and also semiconducting-to-metallic) phase transition at .about.77.degree. C. This transformation is accompanied by a significant variation in the optical transmission of the implanted region and results in the formation of an optically active, thermally "switchable" surface region on Al.sub.2 O.sub.3.

Orientation relationship between diamond and magnesiochromite inclusions

NASA Astrophysics Data System (ADS)

Alvaro, Matteo; Angel, Ross; Nimis, Paolo; Milani, Sula; Harris, Jeff; Nestola, Fabrizio

2017-04-01

The correct determination of the relative crystallographic orientations of single crystals has many applications. When single crystals undergo phase transitions, especially at high pressures, the relative orientations of the two phases yields insights into transition mechanisms (Dobson et al 2013). On the other hand, determination of the crystallographic orientations of minerals included in diamonds can provide insights into the mechanisms of their entrapment and the timing of their formation relative to the host diamond (e.g. Nestola et al. 2014, Milani et al. 2016). The reported occurrence of non-trivial orientations for some minerals in diamonds, suggesting an epitaxial relationship, has long been considered to reflect contemporaneous growth of the diamond and the inclusion (e.g. syngenesis). Correct interpretation of such orientations requires (i) a statistically significant crystallographic data set for single and multiple inclusions in a large number of diamonds, and (ii) a robust data-processing method, capable of removing ambiguities derived from the high symmetry of the diamond and the inclusion. We have developed a software to perform such processing (OrientXplot, Angel et al. 2015), starting from crystallographic orientation matrixes obtained by X-ray diffractometry or EBSD data. Previous studies of inclusions in lithospheric diamonds, by single-crystal X-ray diffraction and EBSD, indicate a wide variety in the orientations of different inclusion phases with respect to their diamond host (Futergendler & Frank-Kamenetsky 1961; Frank-Kamenetsky 1964; Wiggers de Vries et al. 2011; Nestola et al. 2014, Milani et al. 2016). For example, olivine inclusions in lithospheric diamonds from Udachnaya do not show any preferred orientations with respect to their diamond hosts, but multiple inclusions in a single diamond often show very similar orientations within few degrees. In the present work on magnesiochromite inclusions in diamonds from Udachnaya, there is a partial orientation between inclusion and host. A (111) plane of each inclusion is sub-parallel to a {111} plane of their diamond host, but with random orientations of the magnesiochromite [100], [010] and [001] relative to the diamond. In one case, where a single inclusion comprised a magnesiochromite-olivine touching pair, the magnesiochromite was oriented as noted above and the olivine showed a random orientation. The implications of these observations for the mechanisms of diamond growth will be explored and the results will be compared and combined with previous work. This work was supported by ERC starting grant "INDIMEDEA" (307322) to F. Nestola and by the MIUR-SIR grant "MILE DEEp" (RBSI140351) to M. Alvaro. References Angel R. J. et al., J. Appl. Crystallogr. 48, 1330-1334 (2015). Wiggers de Vries D.F. et al., Contrib Mineral Petr 161, 565-579 (2011). Dobson D. P. et al., Nat. Geosci. 6, 575-578 (2013). Frank-Kamenetsky V.A. The nature of structural impurities and inclusions in minerals. Leningrad, Gos. Univ. (1964) Futergendler S.I. and Frank-Kamenetsky V.A. Zap Vsesoyuzn Mineral Obs 90, 230 (1961). Nestola F. et al., Int. Geol. Rev. 56(13), 1658-1667 (2014).

Molecular catalysis science: Perspective on unifying the fields of catalysis

DOE PAGES

Ye, Rong; Hurlburt, Tyler J.; Sabyrov, Kairat; ...

2016-04-25

Colloidal chemistry is used to control the size, shape, morphology, and composition of metal nanoparticles. Model catalysts as such are applied to catalytic transformations in the three types of catalysts: heterogeneous, homogeneous, and enzymatic. Real-time dynamics of oxidation state, coordination, and bonding of nanoparticle catalysts are put under the microscope using surface techniques such as sumfrequency generation vibrational spectroscopy and ambient pressure X-ray photoelectron spectroscopy under catalytically relevant conditions. It was demonstrated that catalytic behavior and trends are strongly tied to oxidation state, the coordination number and crystallographic orientation of metal sites, and bonding and orientation of surface adsorbates. Itmore » was also found that catalytic performance can be tuned by carefully designing and fabricating catalysts from the bottom up. Homogeneous and h eterogeneous catalysts, and likely enzymes, behave similarly at the molecular level. Finally, unifying the fields of catalysis is the key to achieving the goal of 100% selectivity in catalysis.« less

Magnetorheological finishing of chemical-vapor deposited zinc sulfide via chemically and mechanically modified fluids.

PubMed

Salzman, Sivan; Romanofsky, Henry J; Giannechini, Lucca J; Jacobs, Stephen D; Lambropoulos, John C

2016-02-20

We describe the anisotropy in the material removal rate (MRR) of the polycrystalline, chemical-vapor deposited zinc sulfide (ZnS). We define the polycrystalline anisotropy via microhardness and chemical erosion tests for four crystallographic orientations of ZnS: (100), (110), (111), and (311). Anisotropy in the MRR was studied under magnetorheological finishing (MRF) conditions. Three chemically and mechanically modified magnetorheological (MR) fluids at pH values of 4, 5, and 6 were used to test the MRR variations among the four single-crystal planes. When polishing the single-crystal planes and the polycrystalline with pH 5 and pH 6 MR fluids, variations were found in the MRR among the four single-crystal planes and surface artifacts were observed on the polycrystalline material. When polishing the single-crystal planes and the polycrystalline with the modified MR fluid at pH 4, however, minimal variation was observed in the MRR among the four orientations and a reduction in surface artifacts was achieved on the polycrystalline material.

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

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

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene

DOE PAGES

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; ...

2014-12-01

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzagmore » directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. Lastly, the correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.« less

Correlation between micrometer-scale ripple alignment and atomic-scale crystallographic orientation of monolayer graphene.

PubMed

Choi, Jin Sik; Chang, Young Jun; Woo, Sungjong; Son, Young-Woo; Park, Yeonggu; Lee, Mi Jung; Byun, Ik-Su; Kim, Jin-Soo; Choi, Choon-Gi; Bostwick, Aaron; Rotenberg, Eli; Park, Bae Ho

2014-12-01

Deformation normal to the surface is intrinsic in two-dimensional materials due to phononic thermal fluctuations at finite temperatures. Graphene's negative thermal expansion coefficient is generally explained by such an intrinsic property. Recently, friction measurements on graphene exfoliated on a silicon oxide surface revealed an anomalous anisotropy whose origin was believed to be the formation of ripple domains. Here, we uncover the atomistic origin of the observed friction domains using a cantilever torsion microscopy in conjunction with angle-resolved photoemission spectroscopy. We experimentally demonstrate that ripples on graphene are formed along the zigzag direction of the hexagonal lattice. The formation of zigzag directional ripple is consistent with our theoretical model that takes account of the atomic-scale bending stiffness of carbon-carbon bonds and the interaction of graphene with the substrate. The correlation between micrometer-scale ripple alignment and atomic-scale arrangement of exfoliated monolayer graphene is first discovered and suggests a practical tool for measuring lattice orientation of graphene.

Triphasic Tooling with Small Oriented Diamond Tip for Turning and Smoothing Lightweight Mirrors

NASA Technical Reports Server (NTRS)

Voronov, O. A.; Tompa, G. S.; Kear, B. H.; Veress, V.

2004-01-01

We are developing a new method for the growth of small diamond crystals at very high temperatures and pressures directly from a carbon melt. A prototype "Supercell" has been developed for this purpose. This system is capable of high rate crystal growth in relatively large working volumes. The resulting high quality diamond crystals will be incorporated into a triphasic diamond/titanium carbide/titanium composite tool, with an oriented diamond crystal at its tip. High pressure is needed to prevent degradation of diamond at high temperature, and to ensure the formation of a crack & composite structure. After grinding and polishing, the composite material will be joined to a steel holder, thus forming a diamond-tipped tool for turning and smoothing of a mirror surface. A properly oriented single-crystal diamond cuts and smoothes much better than a conventional polycrystalline diamond crystal. This is because the hardness depends on crystallographic orientation-the difference corresponds to 60-100 GPa on the Knoop scale. Our goal is to achieve surface roughness of about 1 nm, which will be accomplished by precision cutting and smoothing. The hardness of the functionally-graded diamond/titanium carbide/titanium composite tool varies from 100 GPa at its tip to 15 GPa at its base. Previous work has shown that the mass of machined material using an oriented-diamond tool is much larger than that for a standard diamond-metal composite tool.

Spatially Resolved Mid-IR Spectra from Meteorites; Linking Composition, Crystallographic Orientation and Spectra on the Micro-Scale

NASA Astrophysics Data System (ADS)

Stephen, N. R.

2016-08-01

IR spectroscopy is used to infer composition of extraterrestrial bodies, comparing bulk spectra to databases of separate mineral phases. We extract spatially resolved meteorite-specific spectra from achondrites with respect to zonation and orientation.

Production, Purification, Crystallization and Preliminary X-ray Structural Studies of Adeno-Associated Virus Serotype 5

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

DiMattia,M.; Govindasamy, L.; Levy, H.

2005-01-01

Adeno-associated virus serotype 5 (AAV5) is under development for gene-therapy applications for the treatment of cystic fibrosis. To elucidate the structural features of AAV5 that control its enhanced transduction of the apical surface of airway epithelia compared with other AAV serotypes, X-ray crystallographic studies of the viral capsid have been initiated. The production, purification, crystallization and preliminary crystallographic analysis of empty AAV5 viral capsids are reported. The crystals diffract X-rays to beyond 3.2 Angstroms resolution using synchrotron radiation and belong to the orthorhombic space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 264.7, b = 447.9, c =more » 629.7 Angstroms. There is one complete T = 1 viral capsid per asymmetric unit. The orientation and position of the viral capsid in the asymmetric unit have been determined by rotation and translation functions, respectively, and the AAV5 structure determination is in progress.« less

Detailed characterization of thermal expansion tensor in monoclinic K Re(WO 4) 2 (where Re = Gd, Y, Lu, Yb)

NASA Astrophysics Data System (ADS)

Loiko, P. A.; Yumashev, K. V.; Kuleshov, N. V.; Rachkovskaya, G. E.; Pavlyuk, A. A.

2011-11-01

Linear thermal expansion coefficients αT were measured in monoclinic potassium (rare-earth) double tungstates K Re(WO 4) 2 ( Re = Gd, Y, Lu, Yb) by a dilatometric technique in the directions of a1, b1, c1∗ crystallographic axes (I2/c space group) and optical indicatrix axes Nm and Ng. Thermal expansion tensor αij was evaluated in the { Nm, Np, Ng} frame and then diagonalized. The orientation of corresponding frame {Xi'} with respect to crystallographic and optical indicatrix frames was determined, considering two different crystallographic settings (C2/c and I2/c). Potassium lutetium tungstate KLu(WO 4) 2 was found to possess the lower thermal expansion anisotropy among K Re(WO 4) 2 family. Athermal orientations of laser elements were proposed for K Re(WO 4) 2-based lasers under diode pumping, taking into account temperature dependence of the refractive index and bulging of crystal end faces.

Mechanical alignment of particles for use in fabricating superconducting and permanent magnetic materials

DOEpatents

Nellis, William J.; Maple, M. Brian

1992-01-01

A method for mechanically aligning oriented superconducting or permanently magnetic materials for further processing into constructs. This pretreatment optimizes the final crystallographic orientation and, thus, properties in these constructs. Such materials as superconducting fibers, needles and platelets are utilized.

Oxide nanoparticles in an Al-alloyed oxide dispersion strengthened steel: crystallographic structure and interface with ferrite matrix

NASA Astrophysics Data System (ADS)

Zhang, Zhenbo; Pantleon, Wolfgang

2017-07-01

Oxide nanoparticles are quintessential for ensuring the extraordinary properties of oxide dispersion strengthened (ODS) steels. In this study, the crystallographic structure of oxide nanoparticles, and their interface with the ferritic steel matrix in an Al-alloyed ODS steel, i.e. PM2000, were systematically investigated by high-resolution transmission electron microscopy. The majority of oxide nanoparticles were identified to be orthorhombic YAlO3. During hot consolidation and extrusion, they develop a coherent interface and a near cuboid-on-cube orientation relationship with the ferrite matrix in the material. After annealing at 1200 °C for 1 h, however, the orientation relationship between the oxide nanoparticles and the matrix becomes arbitrary, and their interface mostly incoherent. Annealing at 1300 °C leads to considerable coarsening of oxide nanoparticles, and a new orientation relationship of pseudo-cube-on-cube between oxide nanoparticles and ferrite matrix develops. The reason for the developing interfaces and orientation relationships between oxide nanoparticles and ferrite matrix under different conditions is discussed.

A fundamental review of the friction and wear behavior of ceramics

NASA Technical Reports Server (NTRS)

Buckley, D. H.

1972-01-01

The basic concepts associated with the friction and wear of materials are discussed as they relate to ceramics. Properties of ceramics such as crystal structure, crystallographic orientation, mechanical deformation, and surface chemistry are reviewed as they influence friction and wear. Both adhesive and abrasive wear of ceramics are discussed. The friction and wear of ceramics are examined in contact with themselves and when in contact with metals. The influences of environmental constituents such as water and hydrocarbons on friction and wear are reviewed. Materials discussed, by way of example, include aluminum oxide, rutile, calcium fluoride, and lithium fluoride.

A simple X-ray source of two orthogonal beams for small samples imaging

NASA Astrophysics Data System (ADS)

Hrdý, J.

2018-04-01

A simple method for simultaneous imaging of small samples by two orthogonal beams is proposed. The method is based on one channel-cut crystal which is oriented such that the beam is diffracted on two crystallographic planes simultaneously. These planes are symmetrically inclined to the crystal surface. The beams are three times diffracted. After the first diffraction the beam is split. After the second diffraction the split beams become parallel. Finally, after the third diffraction the beams become convergent and may be used for imaging. The corresponding angular relations to obtain orthogonal beams are derived.

Cu self-sputtering MD simulations for 0.1-5 keV ions at elevated temperatures

NASA Astrophysics Data System (ADS)

Metspalu, Tarvo; Jansson, Ville; Zadin, Vahur; Avchaciov, Konstantin; Nordlund, Kai; Aabloo, Alvo; Djurabekova, Flyura

2018-01-01

Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices. In this study, by means of molecular dynamics simulations, we analyze the effect of surface temperature and morphology on the yield of self-sputtering of copper with ion energies of 0.1-5 keV. We analyze all three low-index surfaces of Cu, {1 0 0}, {1 1 0} and {1 1 1}, held at different temperatures, 300 K, 500 K and 1200 K. The surface roughness relief is studied by either varying the angle of incidence on flat surfaces, or by using arbitrary roughened surfaces, which result in a more natural distribution of surface relief variations. Our simulations provide detailed characterization of copper self-sputtering with respect to different material temperatures, crystallographic orientations, surface roughness, energies, and angles of ion incidence.

Recovery of Crystallographic Texture in Remineralized Dental Enamel

PubMed Central

Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

2014-01-01

Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain structural integrity. PMID:25360532

Recovery of crystallographic texture in remineralized dental enamel.

PubMed

Siddiqui, Samera; Anderson, Paul; Al-Jawad, Maisoon

2014-01-01

Dental caries is the most prevalent disease encountered by people of all ages around the world. Chemical changes occurring in the oral environment during the caries process alter the crystallography and microstructure of dental enamel resulting in loss of mechanical function. Little is known about the crystallographic effects of demineralization and remineralization. The motivation for this study was to develop understanding of the caries process at the crystallographic level in order to contribute towards a long term solution. In this study synchrotron X-ray diffraction combined with scanning electron microscopy and scanning microradiography have been used to correlate enamel crystallography, microstructure and mineral concentration respectively in enamel affected by natural caries and following artificial demineralization and remineralization regimes. In particular, the extent of destruction and re-formation of this complex structure has been measured. 2D diffraction patterns collected at the European Synchrotron Radiation Facility were used to quantify changes in the preferred orientation (crystallographic texture) and position of the (002) Bragg reflection within selected regions of interest in each tooth slice, and then correlated with the microstructure and local mineral mass. The results revealed that caries and artificial demineralization cause a large reduction in crystallographic texture which is coupled with the loss of mineral mass. Remineralization restores the texture to the original level seen in healthy enamel and restores mineral density. The results also showed that remineralization promotes ordered formation of new crystallites and growth of pre-existing crystallites which match the preferred orientation of healthy enamel. Combining microstructural and crystallographic characterization aids the understanding of caries and erosion processes and assists in the progress towards developing therapeutic treatments to allow affected enamel to regain structural integrity.

Effect of crystallographic orientation on the anodic formation of nanoscale pores/tubes in TiO 2 films

NASA Astrophysics Data System (ADS)

Kalantar-zadeh, K.; Sadek, A. Z.; Zheng, H.; Partridge, J. G.; McCulloch, D. G.; Li, Y. X.; Yu, X. F.; Wlodarski, W.

2009-10-01

Self-organized nanopores and nanotubes have been produced in thin films of titanium (Ti) prepared using filtered cathodic vacuum arc (FCVA), DC- and RF-sputter deposition systems. The anodization process was performed using a neutral electrolyte containing fluoride ions with an applied potential between 2 and 20 V (for clarity the results are only presented for 5 V). Scanning electron microscopy (SEM), atomic force microscopy (AFM) and X-ray diffraction (XRD) techniques were used to characterise the films. It was found that the crystallographic orientation of the Ti films played a significant role in determining whether pores or tubes were formed during the anodic etching process.

Vibrational algorithms for quantitative crystallographic analyses of hydroxyapatite-based biomaterials: I, theoretical foundations.

PubMed

Pezzotti, Giuseppe; Zhu, Wenliang; Boffelli, Marco; Adachi, Tetsuya; Ichioka, Hiroaki; Yamamoto, Toshiro; Marunaka, Yoshinori; Kanamura, Narisato

2015-05-01

The Raman spectroscopic method has quantitatively been applied to the analysis of local crystallographic orientation in both single-crystal hydroxyapatite and human teeth. Raman selection rules for all the vibrational modes of the hexagonal structure were expanded into explicit functions of Euler angles in space and six Raman tensor elements (RTE). A theoretical treatment has also been put forward according to the orientation distribution function (ODF) formalism, which allows one to resolve the statistical orientation patterns of the nm-sized hydroxyapatite crystallite comprised in the Raman microprobe. Close-form solutions could be obtained for the Euler angles and their statistical distributions resolved with respect to the direction of the average texture axis. Polarized Raman spectra from single-crystalline hydroxyapatite and textured polycrystalline (teeth enamel) samples were compared, and a validation of the proposed Raman method could be obtained through confirming the agreement between RTE values obtained from different samples.

Electrophoretic Deposition of Cu-SiO2 Coatings by DC and Pulsed DC for Enhanced Surface-Mechanical Properties

NASA Astrophysics Data System (ADS)

Maharana, H. S.; Lakra, Suprabha; Pal, S.; Basu, A.

2016-01-01

The present study explored the possibilities of improvement in the surface-mechanical properties of electrodeposited Cu-SiO2 composite coating and its underlying mechanism. Composite coatings were developed using SiO2-dispersed acidic copper sulfate electrolyte by direct current and pulse-current electro-codeposition techniques with variation of pulse frequencies at a fixed duty cycle. X-ray diffraction analysis of the coatings revealed information regarding the presence of various phases and crystallographic orientations of the deposited Cu matrix. Scanning electron microscopy and energy dispersive x-ray spectroscopy techniques were used to investigate the surface morphology and chemical composition of the coatings, respectively, and it was observed that SiO2 particles were uniformly distributed in the composite coatings. Surface roughness was found to be reduced with the increasing pulse frequency. The Vickers microhardness and ball-on-plate wear study showed improvement in surface-mechanical properties due to the formation of fine Cu matrix, dispersion strengthening due to homogeneously distributed SiO2 particles, and the preferred orientation of the Cu matrix. Marginal decrease in electrical conductivity with the increasing SiO2 content and pulse frequency was observed from the four-probe electrical conductivity measurement technique.

Orientation filtering for crystalline films

DOEpatents

Smith, Henry I.; Atwater, Harry A.; Thompson, Carl V.; Geis, Michael W.

1986-12-30

A substrate is coated with a film to be recrystallized. A pattern of crystallization barriers is created in the film, for example, by etching voids in the film. An encapsulation layer is generally applied to protect the film, fill the voids and otherwise enhance a recrystallization process. Recrystallization is carried out such that certain orientations pass preferentially through the barrier, generally as a result of growth-velocity anisotropy. The result is a film of a specific predetermined crystallographic orientation, a range of orientations or a set of discrete orientations.

VO{sub 2} precipitates for self-protected optical surfaces

DOEpatents

Gea, L.A.; Boatner, L.A.

1999-03-23

A method for forming crystallographically coherent precipitates of vanadium dioxide in the near-surface region of sapphire and the resulting product is disclosed. Ions of vanadium and oxygen are stoichiometrically implanted into a sapphire substrate (Al{sub 2}O{sub 3}), and subsequently annealed to form vanadium dioxide precipitates in the substrate. The embedded VO{sub 2} precipitates, which are three-dimensionally oriented with respect to the crystal axes of the Al{sub 2}O{sub 3} host lattice, undergo a first-order monoclinic-to-tetragonal (and also semiconducting-to-metallic) phase transition at ca. 77 C. This transformation is accompanied by a significant variation in the optical transmission of the implanted region and results in the formation of an optically active, thermally ``switchable`` surface region on Al{sub 2}O{sub 3}. 5 figs.

Constitutive Modeling of Superalloy Single Crystals and Directionally Solidified Materials

NASA Technical Reports Server (NTRS)

Walker, K. P.; Jordan, E. H.

1985-01-01

A unified viscoplastic constitutive relation based on crystallographic slip theory was developed for the deformation analysis of nickel base face centered cubic superalloy single crystals at elevated temperature. The single crystal theory is embedded in a self consistent method to derive a constitutive relation for a directionally solidified material comprised of a polycrystalline aggregate of columnar cylindrical grains. One of the crystallographic axes of the cylindrical crystals points in the columnar direction while the remaining crystallographic axes are oriented at random in the basal plane perpendicular to the columnar direction. These constitutive formulations are coded in FORTRAN for use in nonlinear finite element and boundary element programs.

Modelling of deformation and recrystallisation microstructures in rocks and ice

NASA Astrophysics Data System (ADS)

Bons, Paul D.; Evans, Lynn A.; Gomez-Rivas, Enrique; Griera, Albert; Jessell, Mark W.; Lebensohn, Ricardo; Llorens, Maria-Gema; Peternell, Mark; Piazolo, Sandra; Weikusat, Ilka; Wilson, Chris J. L.

2015-04-01

Microstructures both record the deformation history of a rock and strongly control its mechanical properties. As microstructures in natural rocks only show the final "post-mortem" state, geologists have attempted to simulate the development of microstructures with experiments and later numerical models. Especially in-situ experiments have given enormous insight, as time-lapse movies could reveal the full history of a microstructure. Numerical modelling is an alternative approach to simulate and follow the change in microstructure with time, unconstrained by experimental limitations. Numerical models have been applied to a range of microstructural processes, such as grain growth, dynamic recrystallisation, porphyroblast rotation, vein growth, formation of mylonitic fabrics, etc. The numerical platform "Elle" (www.elle.ws) in particular has brought progress in the simulation of microstructural development as it is specifically designed to include the competition between simultaneously operating processes. Three developments significantly improve our capability to simulate microstructural evolution: (1) model input from the mapping of crystallographic orientation with EBSD or the automatic fabric analyser, (2) measurement of grain size and crystallographic preferred orientation evolution using neutron diffraction experiments and (3) the implementation of the full-field Fast Fourier Transform (FFT) solver for modelling anisotropic crystal-plastic deformation. The latter enables the detailed modelling of stress and strain as a function of local crystallographic orientation, which has a strong effect on strain localisation such as, for example, the formation of shear bands. These models can now be compared with the temporal evolution of crystallographic orientation distributions in in-situ experiments. In the last decade, the possibility to combine experiments with numerical simulations has allowed not only verification and refinement of the numerical simulation technique but also increased significantly the ability to predict and/or interpret natural microstructures. This contribution will present the most recent developments in in-situ and numerical modelling of deformation and recrystallisation microstructures in rocks and in ice.

A kinetic model for the characteristic surface morphologies of thin films by directional vapor deposition

NASA Astrophysics Data System (ADS)

Li, Kun-Dar; Huang, Po-Yu

2017-12-01

In order to simulate a process of directional vapor deposition, in this study, a numerical approach was applied to model the growth and evolution of surface morphologies for the crystallographic structures of thin films. The critical factors affecting the surface morphologies in a deposition process, such as the crystallographic symmetry, anisotropic interfacial energy, shadowing effect, and deposition rate, were all enclosed in the theoretical model. By altering the parameters of crystallographic symmetry in the structures, the faceted nano-columns with rectangular and hexagonal shapes were established in the simulation results. Furthermore, for revealing the influences of the anisotropic strength and the deposition rate theoretically on the crystallographic structure formations, various parameters adjusted in the numerical calculations were also investigated. Not only the morphologies but also the surface roughnesses for different processing conditions were distinctly demonstrated with the quantitative analysis of the simulations.

Studies of SERS efficiency of gold coated porous silicon formed on rough silicon backside

NASA Astrophysics Data System (ADS)

Dridi, H.; Haji, L.; Moadhen, A.

2017-12-01

Starting from a rough backside of silicon wafer, we have formed a porous layer by electrochemical anodization and then coated by a thin film of gold. The morphological characteristics of the porous silicon and in turn the metal film are governed by the anodization process and also by the starting surface. So, in order to investigate the Plasmonic aspect of such rough surface which combines roughness inherent to the porous nature and that due to rough starting surface, we have used a dye target molecule to study its SERS signal using a porous silicon layer obtained on the rough backside surface. The use of unusual backside of silicon wafer could be, beside the others, an interesting way to made SERS effective substrate thanks to reproducible rough porous gold on porous layer from this starting face. The morphological results correspond to the silicon rough surface as a function of the crystallographic orientation showed the presence of two different substrate structure. The optical reflectivity results obtained of gold deposited on oxidized porous silicon showed a dependence of its Localized Surface Plasmon band frequency of the deposit time. SERS results, obtained for a dye target molecule (Rhodamine 6G), show a higher intensities in the case of the 〈110〉 orientation, which characterized by the higher roughness surface. Voici "the most relevant and important aspects of our work".

Diffraction-based study of fatigue crack initiation and propagation in aerospace aluminum alloys

NASA Astrophysics Data System (ADS)

Gupta, Vipul K.

The crack initiation sites and microstructure-sensitive growth of small fatigue cracks are experimentally characterized in two precipitation-hardened aluminum alloys, 7075-T651 and 7050-T7451, stressed in ambient temperature moist-air (warm-humid) and -50°C dry N2 (cold-dry) environmental conditions. Backscattered electron imaging (BSE) and energy dispersive spectroscopy (EDS) of the fracture surfaces showed that Fe-Cu rich constituent particle clusters are the most common initiation sites within both alloys stressed in either environment. The crack growth within each alloy, on average, was observed to be slowed in the cold-dry environment than in the warm-humid environment, but only at longer crack lengths. Although no overwhelming effects of grain boundaries and grain orientations on small-crack growth were observed, crack growth data showed local fluctuations within individual grains. These observations are understood as crack propagation through the underlying substructure at the crack surface and frequent interaction with low/high-angle grain and subgrain boundaries, during cyclic loading, and, are further attributed to periodic changes in crack propagation path and multiple occurrences of crack-branching observed in the current study. SEM-based stereology in combination with electron backscattered diffraction (EBSD) established fatigue crack surface crystallography within the region from ˜1 to 50 mum of crack initiating particle clusters. Fatigue crack facets were parallel to a wide variety of crystallographic planes, with pole orientations distributed broadly across the irreducible stereographic triangle between the {001} and {101}-poles within both warm-humid and cold-dry environments. The results indicate environmentally affected fatigue cracking in both cases, given the similarity between the observed morphology and crystallography with that of a variety of aerospace aluminum alloys cracked in the presence of moist-air. There was no evidence of crystallographic {111} slip-plane cracking typical of the Stage I crack growth mode observed in single crystals and high purity polycrystals of face centered cubic metals, and which has presently been assumed for the present materials within fatigue crack initiation models. Rather, the facets tend to have near-Mode I spatial orientation, which is another indicator of the importance of environmentally affected fatigue damage. The results provide a physical basis to develop microstructurally-based next generation multi-stage fatigue (MSF) models that should include a new crack decohesion criteria based upon environmental fatigue cracking mechanisms. EBSD study of small-cracks in alloy 7050-T7451, stressed in warm-humid environment, showed that crack-path orientation changes and crack-branching occurred at both low/high-angle grain and subgrain boundaries. Single surface trace analysis suggests that the crack-path differs substantially from crystallographic slip-planes. EBSD-based observations of small-crack propagation through subgrain structure, either formed by cyclic plastic strain accumulation or pre-existing (typical of unrecrystallized grain structure in the present materials), suggest that subgrain structure plays a crucial role in small fatigue crack propagation. As mentioned earlier, local fluctuations in small-crack growth rates appear to be caused by frequent interaction with subgrain boundaries, and multiple occurrences of crack-branching and crack-path orientation changes at low/high-angle grain and subgrain boundaries. The aforementioned deviation from low-index {001}/{101}-planes and the occurrence of high-index cracking planes observed by EBSD/Stereology, in this study and others, are interpreted as trans-subgranular decohesion or inter-subgranular cracking, due to trapped hydrogen. In summary, the results provide a firmer experimental foundation for, and clearer understanding of, the mechanisms of environmental fatigue cracking of aluminum alloys, especially the role of inter-subgranular cracking, which had previously been advanced based upon fracture surface observations alone.

Deformation microstructures and magnetite texture development in synthetic shear zones

NASA Astrophysics Data System (ADS)

Till, Jessica L.; Moskowitz, Bruce M.

2014-08-01

We present observations of deformation features in magnetite from synthetic magnetite-bearing silicate aggregates deformed between 1000 °C and 1200 °C in transpressional shear experiments with strains of up to 300%. Anisotropy of magnetic susceptibility and shape preferred orientation (SPO) analysis were combined with electron backscatter diffraction (EBSD) to characterize the magnetite deformation fabrics and intragrain microstructures. Crystallographic preferred orientation (CPO) in magnetite is very weak in all deformed samples and does not vary as a function of either temperature or shear strain. Magnetic anisotropy and SPO increase strongly with both strain and deformation temperature and indicate that strain partitioning between magnetite and the plagioclase matrix decreases at higher temperatures. EBSD orientation mapping of individual magnetite particles revealed substantial dispersions in intragrain orientation, analogous to undulose extinction, after deformation at 1000 and 1100 °C, indicating that dislocation creep processes were active in magnetite despite the lack of a well-developed CPO. Geometrical analysis of crystallographic orientation dispersions from grain map data indicates that low-angle grain boundary formation in magnetite could have been accommodated by slip on {110} or {100} planes, but no evidence for dominant slip on the expected {111} planes was found. Evidence for activation of multiple slip systems was seen in some magnetite grains and could be partially responsible for the lack of CPO in magnetite. These results suggest that, at least in polyphase rocks, crystallographic textures in magnetite may be inherently weak or slow to develop and CPO alone is not an adequate indicator of magnetite deformation mechanisms. These results may aid in the interpretation of deformation textures in other spinel-structured phases such as chromite and ringwoodite.

Interfacial band alignment and structural properties of nanoscale TiO2 thin films for integration with epitaxial crystallographic oriented germanium

NASA Astrophysics Data System (ADS)

Jain, N.; Zhu, Y.; Maurya, D.; Varghese, R.; Priya, S.; Hudait, M. K.

2014-01-01

We have investigated the structural and band alignment properties of nanoscale titanium dioxide (TiO2) thin films deposited on epitaxial crystallographic oriented Ge layers grown on (100), (110), and (111)A GaAs substrates by molecular beam epitaxy. The TiO2 thin films deposited at low temperature by physical vapor deposition were found to be amorphous in nature, and high-resolution transmission electron microscopy confirmed a sharp heterointerface between the TiO2 thin film and the epitaxially grown Ge with no traceable interfacial layer. A comprehensive assessment on the effect of substrate orientation on the band alignment at the TiO2/Ge heterointerface is presented by utilizing x-ray photoelectron spectroscopy and spectroscopic ellipsometry. A band-gap of 3.33 ± 0.02 eV was determined for the amorphous TiO2 thin film from the Tauc plot. Irrespective of the crystallographic orientation of the epitaxial Ge layer, a sufficient valence band-offset of greater than 2 eV was obtained at the TiO2/Ge heterointerface while the corresponding conduction band-offsets for the aforementioned TiO2/Ge system were found to be smaller than 1 eV. A comparative assessment on the effect of Ge substrate orientation revealed a valence band-offset relation of ΔEV(100) > ΔEV(111) > ΔEV(110) and a conduction band-offset relation of ΔEC(110) > ΔEC(111) > ΔEC(100). These band-offset parameters are of critical importance and will provide key insight for the design and performance analysis of TiO2 for potential high-κ dielectric integration and for future metal-insulator-semiconductor contact applications with next generation of Ge based metal-oxide field-effect transistors.

Analyzing shear band formation with high resolution X-ray diffraction

DOE PAGES

Pagan, Darren C.; Obstalecki, Mark; Park, Jun-Sang; ...

2018-01-10

Localization of crystallographic slip into shear bands during uniaxial compression of a copper single crystal is studied using very far-field high-energy diffraction microscopy (vff-HEDM). Diffracted intensity was collected in-situ as the crystal deformed using a unique mobile detector stage that provided access to multiple diffraction peaks with high-angular resolution. From the diffraction data, single crystal orientation pole figures (SCPFs) were generated and are used to track the evolution of the distribution of lattice orientation that develops as slip localizes. To aid the identification of ‘signatures’ of shear band formation and analyze the SCPF data, a model of slip-driven lattice reorientationmore » within shear bands is introduced. Confidence is built in conclusions drawn from the SCPF data about the character of internal slip localization through comparisons with strain fields on the sample surface measured simultaneously using digital image correlation. From the diffraction data, we find that the active slip direction and slip plane are not directly aligned with the orientation of the shear bands that formed. In fact, by extracting the underlying slip system activity from the SCPF data, we show that intersecting shear bands measured on the surface of the sample arise from slip primarily on the same underlying single slip system. These new vff-HEDM results raise significant questions on the use of surface measurements for slip system activity estimation.« less

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

Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

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

Aagesen, Larry K.; Thornton, Katsuyo, E-mail: kthorn@umich.edu; Coltrin, Michael E.

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. The model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. The model provides a route to optimize masks and processing conditions during materialsmore » synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

Magnetic field controlled single crystal growth and surface modification of titanium alloys exposed for biocompatibility

NASA Astrophysics Data System (ADS)

Hermann, Regina; Uhlemann, Margitta; Wendrock, Horst; Gerbeth, Gunter; Büchner, Bernd

2011-03-01

The aim of this work is growth and characterisation of Ti55Nb45 (wt%) single crystals by floating-zone single crystal growth of intermetallic compounds using two-phase radio-frequency (RF) electromagnetic heating. Thereby, the process and, in particular, the flow field in the molten zone is influenced by additional magnetic fields. The growth of massive intermetallic single crystals is very often unsuccessful due to an unfavourable solid-liquid interface geometry enclosing concave fringes. It is generally known that the crystallization process stability is enhanced if the crystallization interface is convex. For this, a tailored magnetic two-phase stirrer system has been developed, which enables a controlled influence on the melt ranging from intensive inwards to outwards flows. Since Ti is favourably light, strong and biocompatible, it is one of the few materials that naturally match the requirements for implantation in the human body. Therefore, the magnetic system was applied to crystal growth of Ti alloys. The grown crystals were oriented and cut to cubes with the desired crystallographic orientations [1 0 0] and [1 0 1] normally on a plane. The electron backscatter diffraction (EBSD) technique was applied to clearly determine crystal orientation and to localize grain boundaries. The formation of oxidic nanotubes on Ti surfaces in dependence of the grain orientation was investigated, performed electrochemically by anodic oxidation from fluoride containing electrolyte.

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

DOE PAGES

He, Pan; Zhang, Steven S. -L.; Zhu, Dapeng; ...

2018-02-05

Surface states of three-dimensional topological insulators exhibit the phenomenon of spin-momentum locking, whereby the orientation of an electron spin is determined by its momentum. Probing the spin texture of these states is of critical importance for the realization of topological insulator devices, but the main technique currently available is spin-and angle-resolved photoemission spectroscopy. Here in this paper we reveal a close link between the spin texture and a new kind of magnetoresistance, which depends on the relative orientation of the current with respect to the magnetic field as well as the crystallographic axes, and scales linearly with both the appliedmore » electric and magnetic fields. This bilinear magnetoelectric resistance can be used to map the spin texture of topological surface states by simple transport measurements. For a prototypical Bi 2Se 3 single layer, we can map both the in-plane and out-of-plane components of the spin texture (the latter arising from hexagonal warping). Theoretical calculations suggest that the bilinear magnetoelectric resistance originates from conversion of a non-equilibrium spin current into a charge current under application of the external magnetic field.« less

Bilinear magnetoelectric resistance as a probe of three-dimensional spin texture in topological surface states

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

He, Pan; Zhang, Steven S. -L.; Zhu, Dapeng

Surface states of three-dimensional topological insulators exhibit the phenomenon of spin-momentum locking, whereby the orientation of an electron spin is determined by its momentum. Probing the spin texture of these states is of critical importance for the realization of topological insulator devices, but the main technique currently available is spin-and angle-resolved photoemission spectroscopy. Here in this paper we reveal a close link between the spin texture and a new kind of magnetoresistance, which depends on the relative orientation of the current with respect to the magnetic field as well as the crystallographic axes, and scales linearly with both the appliedmore » electric and magnetic fields. This bilinear magnetoelectric resistance can be used to map the spin texture of topological surface states by simple transport measurements. For a prototypical Bi 2Se 3 single layer, we can map both the in-plane and out-of-plane components of the spin texture (the latter arising from hexagonal warping). Theoretical calculations suggest that the bilinear magnetoelectric resistance originates from conversion of a non-equilibrium spin current into a charge current under application of the external magnetic field.« less

Texture evolution and mechanical behaviour of irradiated face-centred cubic metals

NASA Astrophysics Data System (ADS)

Chen, L. R.; Xiao, X. Z.; Yu, L.; Chu, H. J.; Duan, H. L.

2018-02-01

A physically based theoretical model is proposed to investigate the mechanical behaviour and crystallographic texture evolution of irradiated face-centred cubic metals. This model is capable of capturing the main features of irradiated polycrystalline materials including irradiation hardening, post-yield softening and plasticity localization. Numerical results show a good agreement with experimental data for both unirradiated and irradiated stress-strain relationships. The study of crystallographic texture reveals that the initial randomly distributed texture of unirradiated metals under tensile loading can evolve into a mixture of [111] and [100] textures. Regarding the irradiated case, crystallographic texture develops in a different way, and an extra part of [110] texture evolves into [100] and [111] textures. Thus, [100] and [111] textures become dominant more quickly compared with those of the unirradiated case for the reason that [100] and [111]-oriented crystals have higher strength, and their plastic deformation behaviours are more active than other oriented crystals. It can be concluded that irradiation-induced defects can affect both the mechanical behaviour and texture evolution of metals, both of which are closely related to irradiation hardening.

Comparison of quartz crystallographic preferred orientations identified with optical fabric analysis, electron backscatter and neutron diffraction techniques.

PubMed

Hunter, N J R; Wilson, C J L; Luzin, V

2017-02-01

Three techniques are used to measure crystallographic preferred orientations (CPO) in a naturally deformed quartz mylonite: transmitted light cross-polarized microscopy using an automated fabric analyser, electron backscatter diffraction (EBSD) and neutron diffraction. Pole figure densities attributable to crystal-plastic deformation are variably recognizable across the techniques, particularly between fabric analyser and diffraction instruments. Although fabric analyser techniques offer rapid acquisition with minimal sample preparation, difficulties may exist when gathering orientation data parallel with the incident beam. Overall, we have found that EBSD and fabric analyser techniques are best suited for studying CPO distributions at the grain scale, where individual orientations can be linked to their source grain or nearest neighbours. Neutron diffraction serves as the best qualitative and quantitative means of estimating the bulk CPO, due to its three-dimensional data acquisition, greater sample area coverage, and larger sample size. However, a number of sampling methods can be applied to FA and EBSD data to make similar approximations. © 2016 The Authors Journal of Microscopy © 2016 Royal Microscopical Society.

Large-angle illumination STEM: Toward three-dimensional atom-by-atom imaging

DOE PAGES

Ishikawa, Ryo; Lupini, Andrew R.; Hinuma, Yoyo; ...

2014-11-26

To completely understand and control materials and their properties, it is of critical importance to determine their atomic structures in all three dimensions. Recent revolutionary advances in electron optics – the inventions of geometric and chromatic aberration correctors as well as electron source monochromators – have provided fertile ground for performing optical depth sectioning at atomic-scale dimensions. In this study we theoretically demonstrate the imaging of top/sub-surface atomic structures and identify the depth of single dopants, single vacancies and the other point defects within materials by large-angle illumination scanning transmission electron microscopy (LAI-STEM). The proposed method also allows us tomore » measure specimen properties such as thickness or three-dimensional surface morphology using observations from a single crystallographic orientation.« less

Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal.

PubMed

Connell, Justin G; Zhu, Yisi; Zapol, Peter; Tepavcevic, Sanja; Sharafi, Asma; Sakamoto, Jeff; Curtiss, Larry A; Fong, Dillon D; Freeland, John W; Markovic, Nenad M

2018-05-23

Understanding ionic transport across interfaces between dissimilar materials and the intrinsic chemical stability of such interfaces is a fundamental challenge spanning many disciplines and is of particular importance for designing conductive and stable solid electrolytes for solid-state Li-ion batteries. In this work, we establish a surface science-based approach for assessing the intrinsic stability of oxide materials in contact with Li metal. Through a combination of experimental and computational insights, using Nb-doped SrTiO 3 (Nb/STO) single crystals as a model system, we were able to understand the impact of crystallographic orientation and surface morphology on the extent of the chemical reactions that take place between surface Nb, Ti, and Sr upon reaction with Li. By expanding our approach to investigate the intrinsic stability of the technologically relevant, polycrystalline Nb-doped lithium lanthanum zirconium oxide (Li 6.5 La 3 Zr 1.5 Nb 0.5 O 12 ) system, we found that this material reacts with Li metal through the reduction of Nb, similar to that observed for Nb/STO. These results clearly demonstrate the feasibility of our approach to assess the intrinsic (in)stability of oxide materials for solid-state batteries and point to new strategies for understanding the performance of such systems.

Crystal Orientation-Dependent Reactivity of Oxide Surfaces in Contact with Lithium Metal.

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

Connell, Justin G.; Zhu, Yisi; Zapol, Peter

Understanding ionic transport across interfaces between dissimilar materials and the intrinsic chemical stability of such interfaces is a fundamental challenge spanning many disciplines and is of particular importance for designing conductive and stable solid electrolytes for solid-state Li-ion batteries. In this work, we establish a surface science-based approach for assessing the intrinsic stability of oxide materials in contact with Li metal. Through a combination of experimental and computational insights, using Nb-doped SrTiO3 (Nb/STO) single crystals as a model system, we were able to understand the impact of crystallographic orientation and surface morphology on the extent of the chemical reactions thatmore » take place between surface Nb, Ti, and Sr upon reaction with Li. By expanding our approach to investigate the intrinsic stability of the technologically relevant, polycrystalline Nb-doped lithium lanthanum zirconium oxide (Li6.5La3Zr1.5Nb0.5O12) system, we found that this material reacts with Li metal through the reduction of Nb, similar to that observed for Nb/STO. These results clearly demonstrate the feasibility of our approach to assess the intrinsic (in)stability of oxide materials for solid-state batteries and point to new strategies for understanding the performance of such systems.« less

Magnetorheological finishing of chemical-vapor deposited zinc sulfide via chemically and mechanically modified fluids

DOE PAGES

Salzman, Sivan; Romanofsky, Henry J.; Giannechini, Lucca J.; ...

2016-02-19

In this study, we describe the anisotropy in the material removal rate (MRR) of the polycrystalline, chemical-vapor deposited zinc sulfide (ZnS).We define the polycrystalline anisotropy via microhardness and chemical erosion tests for four crystallographic orientations of ZnS: (100), (110), (111), and (311). Anisotropy in the MRR was studied under magnetorheological finishing (MRF) conditions. Three chemically and mechanically modified magnetorheological (MR) fluids at pH values of 4, 5, and 6 were used to test the MRR variations among the four single-crystal planes. When polishing the single-crystal planes and the polycrystalline with pH 5 and pH 6MR fluids, variations were found inmore » the MRR among the four single-crystal planes and surface artifacts were observed on the polycrystalline material. When polishing the single-crystal planes and the polycrystalline with the modified MR fluid at pH 4, however, minimal variation was observed in the MRR among the four orientations and a reduction in surface artifacts was achieved on the polycrystalline material.« less

On the use of SEM correlative tools for in situ mechanical tests.

PubMed

Shi, Qiwei; Roux, Stéphane; Latourte, Félix; Hild, François; Loisnard, Dominique; Brynaert, Nicolas

2018-01-01

In situ SEM mechanical tests are key to study crystal plasticity. In particular, imaging and diffraction (EBSD) allow microstructure and surface kinematics to be monitored all along the test. However, to get a full benefit from different modalities, it is necessary to register all images and crystallographic orientation maps from EBSD into the same frame. Different correlative approaches tracking either Pt surface markings, crystal orientations or grain boundaries, allow such registrations to be performed and displacement as well as rotation fields to be measured, a primary information for crystal plasticity identification. However, the different contrasts that are captured in different modalities and unavoidable stage motions also give rise to artifacts that are to be corrected to register the different information onto the same material points. The same image correlation tools reveal very powerful to correct such artifacts. Illustrated by an in situ uniaxial tensile test performed on a bainitic-ferritic steel sample, recent advances in image correlation techniques are reviewed and shown to provide a comprehensive picture of local strain and rotation maps. Copyright © 2017 Elsevier B.V. All rights reserved.

Orientation filtering for crystalline films

DOEpatents

Smith, H.I.; Atwater, H.A.; Thompson, C.V.; Geis, M.W.

1986-12-30

A substrate is coated with a film to be recrystallized. A pattern of crystallization barriers is created in the film, for example, by etching voids in the film. An encapsulation layer is generally applied to protect the film, fill the voids and otherwise enhance a recrystallization process. Recrystallization is carried out such that certain orientations pass preferentially through the barrier, generally as a result of growth-velocity anisotropy. The result is a film of a specific predetermined crystallographic orientation, a range of orientations or a set of discrete orientations. 7 figs.

Crystallization of the Zagami Shergottite: An Experimental Study

NASA Technical Reports Server (NTRS)

Lofgren, Gary E.; McCoy, Timothy J.

2000-01-01

Spherulites are usually rounded or spherical objects found in rhyolitic obsidian. They usually comprise acicular crystals of alkali feldspar that radiate from a single point. The radiating array of crystalline fibers typically have a similar crystallographic orientation such that a branch fiber departs slightly but appreciably from that of its parent fiber. Individual fibers range from 1 to several micrometers in diameter. The spherulites most likely form by heterogeneous nucleation on microscopic seed crystals, bubbles, or some other surface at high degrees of supercooling. They grow very rapidly stabilizing their fibrous habit and typically range in size from microscopic to a few cm in diameter.

Auger electron intensity variations in oxygen-exposed large grain polycrystalline silver

NASA Technical Reports Server (NTRS)

Lee, W. S.; Outlaw, R. A.; Hoflund, G. B.; Davidson, M. R.

1989-01-01

Auger electron spectroscopic studies of the grains in oxygen-charged polycrystal-line silver show significant intensity variations as a function of crystallographic orientation. These intensity variations were observed by studies of the Auger images and line scans of the different grains (randomly selected) for each silver transition energy. The results can be attributed to the diffraction of the ejected Auger electrons and interpreted by corresponding changes in the electron mean-free path for inelastic scattering and by oxygen atom accumulation in the subsurface. The subsurface (second layer) octahedral sites increased in size because of surface relaxation and serve as a stable reservoir for the dissolved oxygen.

Friction force microscopy: a simple technique for identifying graphene on rough substrates and mapping the orientation of graphene grains on copper

NASA Astrophysics Data System (ADS)

Marsden, A. J.; Phillips, M.; Wilson, N. R.

2013-06-01

At a single atom thick, it is challenging to distinguish graphene from its substrate using conventional techniques. In this paper we show that friction force microscopy (FFM) is a simple and quick technique for identifying graphene on a range of samples, from growth substrates to rough insulators. We show that FFM is particularly effective for characterizing graphene grown on copper where it can correlate the graphene growth to the three-dimensional surface topography. Atomic lattice stick-slip friction is readily resolved and enables the crystallographic orientation of the graphene to be mapped nondestructively, reproducibly and at high resolution. We expect FFM to be similarly effective for studying graphene growth on other metal/locally crystalline substrates, including SiC, and for studying growth of other two-dimensional materials such as molybdenum disulfide and hexagonal boron nitride.

Study of the Anisotropic Elastoplastic Properties of β-Ga2O3 Films Synthesized on SiC/Si Substrates

NASA Astrophysics Data System (ADS)

Grashchenko, A. S.; Kukushkin, S. A.; Nikolaev, V. I.; Osipov, A. V.; Osipova, E. V.; Soshnikov, I. P.

2018-05-01

The structural and mechanical properties of gallium oxide films grown on silicon crystallographic planes (001), (011), and (111) with a buffer layer of silicon carbide are investigated. Nanoindentation was used to study the elastoplastic properties of gallium oxide and also to determine the elastic recovery parameter of the films under study. The tensile strength, hardness, elasticity tensor, compliance tensor, Young's modulus, Poisson's ratio, and other characteristics of gallium oxide were calculated using quantum chemistry methods. It was found that the gallium oxide crystal is auxetic because, for some stretching directions, the Poisson's ratio takes on negative values. The calculated values correspond quantitatively to the experimental data. It is concluded that the elastoplastic properties of gallium oxide films approximately correspond to the properties of bulk crystals and that a change in the orientation of the silicon surface leads to a significant change in the orientation of gallium oxide.

Controlling the opto-electronic properties of nc-SiOx:H films by promotion of 〈220〉 orientation in the growth of ultra-nanocrystallites at the grain boundary

NASA Astrophysics Data System (ADS)

Das, Debajyoti; Samanta, Subhashis

2018-01-01

A systematic development of undoped nc-SiOx:H thin films from (SiH4 + CO2) plasma diluted by a combination of H2 and He has been investigated through structural, optical and electrical characterization and correlation. Gradual inclusion of O into a highly crystalline silicon network progressively produces a two-phase structure where Si-nanocrystals (Si-nc) are embedded into the a-SiOx:H matrix. However, at the intermediate grain boundary region the growth of ultra-nanocrystallites controls the effectiveness of the material. The ultra-nanocrystallites are the part and portion of crystallinity accommodating the dominant fraction of thermodynamically preferred 〈220〉 crystallographic orientation, most favourable for stacked layer device performance. Atomic H plays a dominant role in maintaining an improved nanocrystalliny in the network even during O inclusion, while He in its excited state (He*) maintains a good energy balance at the grain boundary and produces a significant fraction of ultra-nanocrystalline component which has been demonstrated to organize the energetically favourable 〈220〉 crystallographic orientation in the network. The nc-SiOx:H films, maintaining proportionally good electrical conductivity over an wide range of optical band gap, remarkably low microstructure factor and simultaneous high crystalline volume fraction dominantly populated by ultra-nanocrystallites of 〈220〉 crystallographic orientation mostly at the grain boundary, have been obtained in technologically most popular 13.56 MHz PECVD SiH4 plasma even at a low substrate temperature ∼250 °C, convenient for device fabrication.

Strain relaxation induced surface morphology of heterogeneous GaInNAs layers grown on GaAs substrate

NASA Astrophysics Data System (ADS)

Gelczuk, Ł.; Jóźwiak, G.; Moczała, M.; Dłużewski, P.; Dąbrowska-Szata, M.; Gotszalk, T. P.

2017-07-01

The partially-relaxed heterogeneous GaInNAs layers grown on GaAs substrate by atmospheric pressure vapor phase epitaxy (AP-MOVPE) were investigated by transmission electron microscopy (TEM) and atomic force microscopy (AFM). The planar-view TEM image shows a regular 2D network of misfit dislocations oriented in two orthogonal 〈1 1 0〉 crystallographic directions at the (0 0 1) layer interface. Moreover, the cross-sectional view TEM image reveals InAs-rich and V-shaped precipitates in the near surface region of the GaInNAs epitaxial layer. The resultant undulating surface morphology, known as a cross-hatch pattern, is formed as observed by AFM. The numerical analysis of the AFM image of the GaInNAs layer surface with the well-defined cross-hatch morphology enabled us to determine a lower bound of actual density of misfit dislocations. However, a close correspondence between the asymmetric distribution of interfacial misfit dislocations and undulating surface morphology is observed.

Structure and stability of CaH 2 surfaces: on the possibility of electron-rich surfaces in metal hydrides for catalysis

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

Ong, Phuong-Vu; Johnson, Lewis E.; Hosono, Hideo

Structure, thermodynamic stability, and electronic properties of CaH 2 surfaces in (001),(110), and (111) crystallographic orientations are investigated using ab initio modeling. We show that stoichiometric surfaces terminated with a hydrogen atomic plane are the most energetically favorable and discuss properties of hydrogen vacancies (VH) at these surfaces. The average calculated work function of the most stable pristine surfaces (~5.2 eV) is in agree-ment with experimental data for powder samples. Neutral hydrogen vacancies host localized electrons and induce defect states in the band gap, thereby shifting the effective work function to much lower values of ~2.7 eV. Surface VH aremore » predicted to aggregate into dimers and form electron-rich centers (e -)Ca 2+(e -) stable to over 800 K. These results suggest that hydrogen-deficient surfaces of CaH 2 can host a large concentration of localized electrons and, thus, give rise to new catalytic functionalities involving electron transfer between the surface, catalysts supported on it, and reacting species.« less

Self-ordering of InAs nanostructures on (631)A/B GaAs substrates

NASA Astrophysics Data System (ADS)

Eugenio-López, Eric; Alejandro Mercado-Ornelas, Christian; Kisan Patil, Pallavi; Cortes-Mestizo, Irving Eduardo; Ángel Espinoza-Figueroa, José; Gorbatchev, Andrei Yu; Shimomura, Satoshi; Ithsmel Espinosa-Vega, Leticia; Méndez-García, Víctor Hugo

2018-02-01

The high order self-organization of quantum dots is demonstrated in the growth of InAs on a GaAs(631)-oriented crystallographic plane. The unidimensional ordering of the quantum dots (QDs) strongly depends on the As flux beam equivalent pressure (P As) and the cation/anion terminated surface, i.e., A- or B-type GaAs(631). The self-organization of QDs occurs for both surface types along [\\bar{1}13], while the QD shape and size distribution were found to be different for the self-assembly on the A- and B-type surfaces. In addition, the experiments showed that any misorientation from the (631) plane, which results from the buffer layer waviness, does not allow a high order of unidimensional arrangements of QDs. The optical properties were studied by photoluminescence spectroscopy, where good correspondence was obtained between the energy transitions and the size of the QDs.

Crystallographic texture of straight-rolled ?-uranium foils via neutron and X-ray diffraction

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

Einhorn, J. R.; Steiner, M. A.; Vogel, S. C.

The texture of recrystallized straight-rolled ?-uranium foils, a component in prospective irradiation target designs for medical isotope production, has been measured by neutron diffraction, as well as X-ray diffraction using both Cu and Mo sources. Variations in the penetration depth of neutron and X-ray radiation allow for determination of both the bulk and surface textures. The bulk ?-uranium foil texture is similar to the warm straight-rolled plate texture, with the addition of a notable splitting of the (001) poles along the transverse direction. The surface texture of the foils is similar to the bulk, with an additional (001) texture componentmore » that is oriented between the rolling and normal directions. Differences between the surface and bulk textures are expected to arise from shear forces during the rolling process and the influence that distinct strain histories have on subsequent texture evolution during recrystallization.« less

Crystallographic texture of straight-rolled ?-uranium foils via neutron and X-ray diffraction

DOE PAGES

Einhorn, J. R.; Steiner, M. A.; Vogel, S. C.; ...

2017-05-25

The texture of recrystallized straight-rolled ?-uranium foils, a component in prospective irradiation target designs for medical isotope production, has been measured by neutron diffraction, as well as X-ray diffraction using both Cu and Mo sources. Variations in the penetration depth of neutron and X-ray radiation allow for determination of both the bulk and surface textures. The bulk ?-uranium foil texture is similar to the warm straight-rolled plate texture, with the addition of a notable splitting of the (001) poles along the transverse direction. The surface texture of the foils is similar to the bulk, with an additional (001) texture componentmore » that is oriented between the rolling and normal directions. Differences between the surface and bulk textures are expected to arise from shear forces during the rolling process and the influence that distinct strain histories have on subsequent texture evolution during recrystallization.« less

Characterization of the Solution Structure of Human Serum Albumin Loaded with a Metal Porphyrin and Fatty Acids

PubMed Central

Junk, Matthias J.N.; Spiess, Hans W.; Hinderberger, Dariush

2011-01-01

The structure of human serum albumin loaded with a metal porphyrin and fatty acids in solution is characterized by orientation-selective double electron-electron resonance (DEER) spectroscopy. Human serum albumin, spin-labeled fatty acids, and Cu(II) protoporphyrin IX—a hemin analog—form a fully self-assembled system that allows obtaining distances and mutual orientations between the paramagnetic guest molecules. We report a simplified analysis for the orientation-selective DEER data which can be applied when the orientation selection of one spin in the spin pair dominates the orientation selection of the other spin. The dipolar spectra reveal a dominant distance of 3.85 nm and a dominant orientation of the spin-spin vectors between Cu(II) protoporphyrin IX and 16-doxyl stearic acid, the electron paramagnetic resonance reporter group of the latter being located near the entry points to the fatty acid binding sites. This observation is in contrast to crystallographic data that suggest an asymmetric distribution of the entry points in the protein and hence the occurrence of various distances. In conjunction with the findings of a recent DEER study, the obtained data are indicative of a symmetric distribution of the binding site entries on the protein's surface. The overall anisotropic shape of the protein is reflected by one spin-spin vector orientation dominating the DEER data. PMID:21539799

Plastic strain arrangement in copper single crystals in sliding

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

Chumaevskii, Andrey V., E-mail: tch7av@gmail.com; Lychagin, Dmitry V., E-mail: dvl-tomsk@mail.ru; Tarasov, Sergei Yu., E-mail: tsy@ispms.tsc.ru

2014-11-14

Deformation of tribologically loaded contact zone is one of the wear mechanisms in spite of the fact that no mass loss may occur during this process. Generation of optimal crystallographic orientations of the grains in a polycrystalline materials (texturing) may cause hardening and reducing the deformation wear. To reveal the orientation dependence of an individual gain and simplify the task we use copper single crystals with the orientations of the compression axis along [111] and [110]. The plastic deformation was investigated by means of optical, scanning electron microscopy and EBSD techniques. It was established that at least four different zonesmore » were generated in the course of sliding test, such as non-deformed base metal, plastic deformation layer sliding, crystalline lattice reorientation layer and subsurface grain structure layer. The maximum plastic strain penetration depth was observed on [110]-single crystals. The minimum stability of [111]-crystals with respect to rotation deformation mode as well as activation of shear in the sliding contact plane provide for rotation deformation localization below the worn surface. The high-rate accumulation of misorientations and less strain penetration depth was observed on [111]-crystals as compared to those of [110]-oriented ones.« less

P(VDF/TrFE) morphologies and crystalline lamellae orientations dependence on substrates characterized by scanning probe microscopy

NASA Astrophysics Data System (ADS)

Lakbita, Imane; El-Hami, Khalil

2018-02-01

Ultra-thin films of the polyvinylidene fluoride and trifluoroethylene (P(VDF/TrFE)) copolymer were elaborated on various different substrates by the spin coating method. The purpose of this paper is to study the P(VDF/TrFE) morphologies and crystalline lamellae orientation dependence on substrates. We chose the potassium chloride (KCl), Sodium Chloride (NaCl) and Potassium Bromide (KBr) with the [110] direction and the highly ordered pyrolytic graphite (HOPG) substrates because they present different crystallographic structures. The atomic force microscopy is used for imaging P(VDF/TrFE) morphologies with nanometer resolution and determining the surface roughness. The analysis of the AFM topography images revealed that the P(VDF/TrFE) film has, almost, the same texture on KCl, NaCl or on KBr substrates and their crystalline lamellae had grown in two preferred orientations. Unlike the HOPG substrate, their crystalline lamellae were entangled, randomly oriented and positioned adjacent to each other. The growth texture of the P(VDF/TrFE) copolymer showed experimentally a strong dependence on substrate types. Since the P(VDF/TrFE) is ferroelectric, piezoelectric and pyroelectric, this finding may lead to potential applications.

Crystallographically Anisotropic Shape of Forsterite: New Probe for Evaluating Dust Formation History from Infrared Spectroscopy

NASA Astrophysics Data System (ADS)

Takigawa, Aki; Tachibana, Shogo

2012-05-01

Crystalline dust has been observed by infrared spectroscopy around dust-enshrouded asymptotic giant branch stars, in protoplanetary disks, and from some comets. Crystalline materials often have a specific shape related to a specific crystallographic orientation (crystallographically anisotropic shape), which reflects the anisotropic nature of crystals, and their infrared spectral features depend on crystallographically anisotropic shapes. The crystallographically anisotropic shape is thus a potentially powerful probe to evaluate circumstellar dust-forming conditions quantitatively. In order to assess the possibility to determine the crystallographically anisotropic shape from infrared spectra, we calculated mass absorption coefficients for ellipsoidal forsterite particles, the most abundant circumstellar crystalline silicate, elongated and flattened along the crystallographic a-, b-, and c-axes with various aspect ratios in the wavelength range of 9-70 μm. It was found that differences in infrared features caused by various crystallographicaly anisotropic shapes are distinguishable from each other irrespective of the effects of temperature, size, chemical composition, and grain edges of forsterite in the range of 9-12 μm and 15-20 μm. We thus concluded that the crystallographically anisotropic shape of forsterite can be deduced from peak features in infrared spectra. We also showed that the crystallographically anisotropic shapes formed by evaporation and condensation of forsterite can be distinguished from each other and the temperature condition for evaporation can be evaluated from the peak features. We applied the present results to the infrared spectrum of a protoplanetary disk HD100546 and found that a certain fraction (~25%) of forsterite dust may have experienced high-temperature evaporation (>1600 K).

Features of structural changes in the near-surface aluminum layer under various schemes of ion implantation

NASA Astrophysics Data System (ADS)

Kryzhevich, Dmitrij S.; Zolnikov, Konstantin P.; Korchuganov, Aleksandr V.

2017-10-01

The molecular dynamics simulation of structural rearrangements in the surface layer of aluminum samples under ion implantation of various intensities was carried out. The features of the internal structure and the crystallographic orientation of the irradiated crystallite were taken into account. To describe the interatomic interaction many-body potentials obtained in the framework of the embedded atom method were used. Irradiation of the {100} surface results in much less number of formed defects than irradiation of the {110} and {111} ones. When irradiating surfaces with beams of relatively low energy grains remain unchanged in the surface region and the formation of stacking faults was not observed. At a high intensity of irradiation, the near-surface layer of the crystallite melts. In the absence of heat removal, the centers of crystallization become grains lying on the boundary of the solid and liquid phases. Those grains increase due to the adjustment of the atoms of the liquid phase to their lattice. As a result, the grain size in the near-surface region increases.

Surface crystallographic structures of cellulose nanofiber films and overlayers of pentacene

NASA Astrophysics Data System (ADS)

Nakayama, Yasuo; Mori, Toshiaki; Tsuruta, Ryohei; Yamanaka, Soichiro; Yoshida, Koki; Imai, Kento; Koganezawa, Tomoyuki; Hosokai, Takuya

2018-03-01

Cellulose nanofibers or nanocellulose is a promising recently developed biomass and biodegradable material used for various applications. In order to utilize this material as a substrate in organic electronic devices, thorough understanding of the crystallographic structures of the surfaces of the nanocellulose composites and of their interfaces with organic semiconductor molecules is essential. In this work, surface crystallographic structures of nanocellulose films (NCFs) and overlayers of pentacene were investigated by two-dimensional grazing-incidence X-ray diffraction. The NCFs are found to crystallize on solid surfaces with the crystal lattice preserving the same structure of the known bulk phase, whereas distortion of interchain packing toward the surface normal direction is suggested. The pentacene overlayers on the NCFs are found to form the thin-film phase with an in-plane mean crystallite size of over 10 nm.

Towards engineered branch placement: Unreal™ match between vapour-liquid-solid glancing angle deposition nanowire growth and simulation

NASA Astrophysics Data System (ADS)

Taschuk, M. T.; Tucker, R. T.; LaForge, J. M.; Beaudry, A. L.; Kupsta, M. R.; Brett, M. J.

2013-12-01

The vapour-liquid-solid glancing angle deposition (VLS-GLAD) process is capable of producing complex nanotree structures with control over azimuthal branch orientation and height. We have developed a thin film growth simulation including ballistic deposition, simplified surface diffusion, and droplet-mediated cubic crystal growth for the VLS-GLAD process using the UnrealTM Development Kit. The use of a commercial game engine has provided an interactive environment while allowing a custom physics implementation. Our simulation's output is verified against experimental data, including a volumetric film reconstruction produced using focused ion beam and scanning-electron microscopy (SEM), crystallographic texture, and morphological characteristics such as branch orientation. We achieve excellent morphological and texture agreement with experimental data, as well as qualitative agreement with SEM imagery. The simplified physics in our model reproduces the experimental films, indicating that the dominant role flux geometry plays in the VLS-GLAD competitive growth process responsible for azimuthally oriented branches and biaxial crystal texture evolution. The simulation's successful reproduction of experimental data indicates that it should have predictive power in designing novel VLS-GLAD structures.

An Evaluation of a Borided Layer Formed on Ti-6Al-4V Alloy by Means of SMAT and Low-Temperature Boriding

PubMed Central

Yao, Quantong; Sun, Jian; Fu, Yuzhu; Tong, Weiping; Zhang, Hui

2016-01-01

In this paper, a nanocrystalline surface layer without impurities was fabricated on Ti-6Al-4V alloy by means of surface mechanical attrition treatment (SMAT). The grain size in the nanocrystalline layer is about 10 nm and grain morphology displays a random crystallographic orientation distribution. Subsequently, the low-temperature boriding behaviors (at 600 °C) of the SMAT sample, including the phase composition, microstructure, micro-hardness, and brittleness, were investigated in comparison with those of coarse-grained sample borided at 1100 °C. The results showed that the boriding kinetics could be significantly enhanced by SMAT, resulting in the formation of a nano-structured boride layers on Ti-6Al-4V alloy at lower temperature. Compared to the coarse-grained boriding sample, the SMAT boriding sample exhibits a similar hardness value, but improved surface toughness. The satisfactory surface toughness may be attributed to the boriding treatment that was carried out at lower temperature. PMID:28774115

Analyzing shear band formation with high resolution X-ray diffraction

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

Pagan, Darren C.; Obstalecki, Mark; Park, Jun-Sang

Localization of crystallographic slip into shear bands during uniaxial compression of a copper single crystal is studied using very far-field high-energy diffraction microscopy (vff-HEDM). Diffracted intensity was collected in-situ as the crystal deformed using a unique mobile detector stage that provided access to multiple diffraction peaks with high-angular resolution. From the diffraction data, single crystal orientation pole figures (SCPFs) were generated and are used to track the evolution of the distribution of lattice orientation that develops as slip localizes. To aid the identification of 'signatures' of shear band formation and analyze the SCPF data, a model of slip-driven lattice reorientationmore » within shear bands is introduced. Confidence is built in conclusions drawn from the SCPF data about the character of internal slip localization through comparisons with strain fields on the sample surface measured simultaneously using digital image correlation. From the diffraction data, we find that the active slip direction and slip plane are not directly aligned with the orientation of the shear bands that formed. In fact, by extracting the underlying slip system activity from the SCPF data, we show that intersecting shear bands measured on the surface of the sample arise from slip primarily on the same underlying single slip system. These new vff-HEDM results raise significant questions on the use of surface measurements for slip system activity estimation. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.« less

Investigation of Parent Austenite Grains from Martensite Structure Using EBSD in a Wear Resistant Steel

PubMed Central

Gyhlesten Back, Jessica; Engberg, Göran

2017-01-01

Crystallographic reconstruction of parent austenite grain boundaries from the martensitic microstructure in a wear resistant steel was carried out using electron backscattered diffraction (EBSD). The present study mainly aims to investigate the parent austenite grains from the martensitic structure in an as-rolled (reference) steel sample and samples obtained by quenching at different cooling rates with corresponding dilatometry. Subsequently, this study is to correlate the nearest cooling rate by the dilatometer which yields a similar orientation relationship and substructure as the reference sample. The Kurdjumov-Sachs orientation relationship was used to reconstruct the parent austenite grain boundaries from the martensite boundaries in both reference and dilatometric samples using EBSD crystallographic data. The parent austenite grain boundaries were successfully evaluated from the EBSD data and the corresponding grain sizes were measured. The parent austenite grain boundaries of the reference sample match the sample quenched at 100 °C/s (CR100). Also the martensite substructures and crystallographic textures are similar in these two samples. The results from hardness measurements show that the reference sample exhibits higher hardness than the CR100 sample due to the presence of carbides in the reference sample. PMID:28772813

Investigation of Parent Austenite Grains from Martensite Structure Using EBSD in a Wear Resistant Steel.

PubMed

Gyhlesten Back, Jessica; Engberg, Göran

2017-04-26

Crystallographic reconstruction of parent austenite grain boundaries from the martensitic microstructure in a wear resistant steel was carried out using electron backscattered diffraction (EBSD). The present study mainly aims to investigate the parent austenite grains from the martensitic structure in an as-rolled (reference) steel sample and samples obtained by quenching at different cooling rates with corresponding dilatometry. Subsequently, this study is to correlate the nearest cooling rate by the dilatometer which yields a similar orientation relationship and substructure as the reference sample. The Kurdjumov-Sachs orientation relationship was used to reconstruct the parent austenite grain boundaries from the martensite boundaries in both reference and dilatometric samples using EBSD crystallographic data. The parent austenite grain boundaries were successfully evaluated from the EBSD data and the corresponding grain sizes were measured. The parent austenite grain boundaries of the reference sample match the sample quenched at 100 °C/s (CR100). Also the martensite substructures and crystallographic textures are similar in these two samples. The results from hardness measurements show that the reference sample exhibits higher hardness than the CR100 sample due to the presence of carbides in the reference sample.

Uncovering the true nature of deformation microstructures using 3D analysis methods

NASA Astrophysics Data System (ADS)

Ferry, M.; Quadir, M. Z.; Afrin, N.; Xu, W.; Loeb, A.; Soe, B.; McMahon, C.; George, C.; Bassman, L.

2015-08-01

Three-dimensional electron backscatter diffraction (3D EBSD) has emerged as a powerful technique for generating 3D crystallographic information in reasonably large volumes of a microstructure. The technique uses a focused ion beam (FIB) as a high precision serial sectioning device for generating consecutive ion milled surfaces of a material, with each milled surface subsequently mapped by EBSD. The successive EBSD maps are combined using a suitable post-processing method to generate a crystallographic volume of the microstructure. The first part of this paper shows the usefulness of 3D EBSD for understanding the origin of various structural features associated with the plastic deformation of metals. The second part describes a new method for automatically identifying the various types of low and high angle boundaries found in deformed and annealed metals, particularly those associated with grains exhibiting subtle and gradual variations in orientation. We have adapted a 2D image segmentation technique, fast multiscale clustering, to 3D EBSD data using a novel variance function to accommodate quaternion data. This adaptation is capable of segmenting based on subtle and gradual variation as well as on sharp boundaries within the data. We demonstrate the excellent capabilities of this technique with application to 3D EBSD data sets generated from a range of cold rolled and annealed metals described in the paper.

Crystallographic tilt and in-plane anisotropies of an a-plane InGaN/GaN layered structure grown by MOCVD on r-plane sapphire using a ZnO buffer

NASA Astrophysics Data System (ADS)

Liu, H. F.; Liu, W.; Guo, S.; Chi, D. Z.

2016-03-01

High-resolution x-ray diffraction (HRXRD) was used to investigate the crystallographic tilts and structural anisotropies in epitaxial nonpolar a-plane InGaN/GaN grown by metal-organic chemical vapor deposition on r-plane sapphire using a ZnO buffer. The substrate had an unintentional miscut of 0.14° towards its [-4 2 2 3] axis. However, HRXRD revealed a tilt of 0.26° (0.20°) between the ZnO (GaN) (11-20) and the Al2O3 (1-102) atomic planes, with the (11-20) axis of ZnO (GaN) tilted towards its c-axis, which has a difference of 163° in azimuth from that of the substrate’s miscut. Excess broadenings in the GaN/ZnO (11-20) rocking curves (RCs) were observed along its c-axis. Specific analyses revealed that partial dislocations and anisotropic in-plane strains, rather than surface-related effects, wafer curvature or stacking faults, are the dominant factors for the structural anisotropy. The orientation of the partial dislocations is most likely affected by the miscut of the substrate, e.g. via tilting of the misfit dislocation gliding planes created during island coalescences. Their Burgers vector components in the growth direction, in turn, gave rise to crystallographic tilts in the same direction as that of the excess RC-broadenings.

Preferred orientation in experimentally deformed stishovite: implications for deformation mechanisms

DOE PAGES

Kaercher, Pamela M.; Zepeda-Alarcon, Eloisa; Prakapenka, Vitali B.; ...

2014-11-07

Although the crystal structure of the high pressure SiO 2 polymorph stishovite has been studied in detail, little is known about the development of crystallographic preferred orientation (CPO) during deformation in stishovite. Insight into CPO and associated deformation mechanics of stishovite would provide important information for understanding subduction of quartz-bearing crustal rocks into the mantle. To study CPO development, we converted a natural sample of flint to stishovite in a laser heated diamond anvil cell and compressed the stishovite aggregate up to 38 GPa. We collected diffraction patterns in radial geometry to examine in situ development of crystallographic preferred orientationmore » and find that (001) poles preferentially align with the compression direction. Viscoplastic self-consistent modeling suggests the most likely slip systems at high pressure and ambient temperature are pyramidal and basal slip.« less

Phase-field simulations of GaN growth by selective area epitaxy on complex mask geometries

DOE PAGES

Aagesen, Larry K.; Coltrin, Michael Elliott; Han, Jung; ...

2015-05-15

Three-dimensional phase-field simulations of GaN growth by selective area epitaxy were performed. Furthermore, this model includes a crystallographic-orientation-dependent deposition rate and arbitrarily complex mask geometries. The orientation-dependent deposition rate can be determined from experimental measurements of the relative growth rates of low-index crystallographic facets. Growth on various complex mask geometries was simulated on both c-plane and a-plane template layers. Agreement was observed between simulations and experiment, including complex phenomena occurring at the intersections between facets. The sources of the discrepancies between simulated and experimental morphologies were also investigated. We found that the model provides a route to optimize masks andmore » processing conditions during materials synthesis for solar cells, light-emitting diodes, and other electronic and opto-electronic applications.« less

Deformation induced microtwins and stacking faults in aluminum single crystal.

PubMed

Han, W Z; Cheng, G M; Li, S X; Wu, S D; Zhang, Z F

2008-09-12

Microtwins and stacking faults in plastically deformed aluminum single crystal were successfully observed by high-resolution transmission electron microscope. The occurrence of these microtwins and stacking faults is directly related to the specially designed crystallographic orientation, because they were not observed in pure aluminum single crystal or polycrystal before. Based on the new finding above, we propose a universal dislocation-based model to judge the preference or not for the nucleation of deformation twins and stacking faults in various face-centered-cubic metals in terms of the critical stress for dislocation glide or twinning by considering the intrinsic factors, such as stacking fault energy, crystallographic orientation, and grain size. The new finding of deformation induced microtwins and stacking faults in aluminum single crystal and the proposed model should be of interest to a broad community.

Formation of self-organized domain structures with charged domain walls in lithium niobate with surface layer modified by proton exchange

NASA Astrophysics Data System (ADS)

Shur, V. Ya.; Akhmatkhanov, A. R.; Chuvakova, M. A.; Dolbilov, M. A.; Zelenovskiy, P. S.; Lobov, A. I.

2017-03-01

We have studied the self-organized dendrite domain structures appeared as a result of polarization reversal in the uniform field in lithium niobate single crystals with the artificial surface layer created by proton exchange. We have revealed the self-organized sub-micron scale dendrite domain patterns consisting of domain stripes oriented along the X crystallographic directions separated by arrays of dashed residual domains at the surface by scanning probe microscopy. Raman confocal microscopy allowed visualizing the quasi-regular dendrite domain structures with similar geometry in the vicinity of both polar surfaces. The depth of the structure was about 20 μm for Z+ polar surface and 70 μm for Z- one. According to the proposed mechanism, the dendrite structure formation at the surface was related to the ineffective screening of the residual depolarization field. The computer simulation of the structure formation based on the cellular automata model with probabilistic switching rule proved the eligibility of the proposed scheme, the simulated dendrite domain patterns at various depths being similar to the experimental ones.

Impact of Graphene-Metal Interfaces on the Raman and Transport Properties of Graphene Devices

NASA Astrophysics Data System (ADS)

Hsu, Allen; Hofmann, Mario; Fang, Wenjing; Kimg, Ki Kang; Kong, Jing; Palacios, Tomas

2012-02-01

Graphene is an amazing nano-material with many exciting properties and applications. However, due to its low dimensionality, the performance of this material is mainly limited by interfaces and surface properties. One of these interfaces, important for graphene field effect transistors and catalysts supported on graphene membranes, is that between the graphene and a metal layer. In this study, we experimentally examine the impact of various metals on graphene through Raman and Transmission Electron Microscopy. We find that strong graphene-metal interactions have significant impacts on the phonon structure in graphene. Furthermore, we observe changes in our Raman spectra relating to the crystallographic orientation between a metal and graphene.

Angular and velocity distributions of tungsten sputtered by low energy argon ions

NASA Astrophysics Data System (ADS)

Marenkov, E.; Nordlund, K.; Sorokin, I.; Eksaeva, A.; Gutorov, K.; Jussila, J.; Granberg, F.; Borodin, D.

2017-12-01

Sputtering by ions with low near-threshold energies is investigated. Experiments and simulations are conducted for tungsten sputtering by low-energy, 85-200 eV Ar atoms. The angular distributions of sputtered particles are measured. A new method for molecular dynamics simulation of sputtering taking into account random crystallographic surface orientation is developed, and applied for the case under consideration. The simulations approximate experimental results well. At low energies the distributions acquire "butterfly-like" shape with lower sputtering yields for close to normal angles comparing to the cosine distribution. The energy distributions of sputtered particles were simulated. The Thompson distribution remains valid down to near-threshold 85 eV case.

TEXTURES IN EXTRUDED URANIUM

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

Russell, R.B.

The preferred orientation or texture of alpha-extruded, cold-swaged, recrystallized, and beta-quenched uranium has been determined. An attempt is made to predict the mean thermal expansion coefficients from the texture and principal crystallographic thermal expansion coefficients. (auth)

Characterization of a defective PbWO4 crystal cut along the a-c crystallographic plane: structural assessment and a novel photoelastic stress analysis

NASA Astrophysics Data System (ADS)

Montalto, L.; Natali, P. P.; Daví, F.; Mengucci., P.; Paone, N.; Rinaldi, D.

2017-12-01

Among scintillators, the PWO is one of the most widely used, for instance in CMS calorimeter at CERN and PANDA project. Crystallographic structure and chemical composition as well as residual stress condition, are indicators of homogeneity and good quality of the crystal. In this paper, structural characterization of a defective PbWO4 (PWO) crystal has been performed by X-ray Diffraction (XRD), Energy Dispersive Spectroscopy (EDS) and Photoelasticity in the unusual (a, c) crystallographic plane. XRD and EDS analysis have been used to investigate crystallographic orientation and chemical composition, while stress distribution, which indicates macroscopic inhomogeneities and defects, has been obtained by photoelastic approaches, in Conoscopic and Sphenoscopic configuration. Since the sample is cut along the (a, c) crystallographic plane, a new method is proposed for the interpretation of the fringe pattern. The structural analysis has detected odds from the nominal lattice dimension, which can be attributed to the strong presence of Pb and W. A strong inhomogeneity over the crystal sample has been revealed by the photoelastic inspection. The results give reliability to the proposed procedure which is exploitable in crystals with other structures.

The transformation of magnetite to hematite and its influence on the rheology of iron oxide rock

NASA Astrophysics Data System (ADS)

Lagoeiro, Leonardo; Barbosa, Paola; Goncalves, Fabio; Rodrigues, Carlos

2013-04-01

Phase transformation is an important process for strain localization after the initiation of ductile shear zones. In polyphase aggregates one important aspect to consider is likely to be the interconnectivity of weak phase after the transformation of the load-bearing framework grains. However the physical processes involved in that transition is not well understood, partially because the microstructures of the initial weakening are generally obliterated by subsequent deformation. Iron oxide-quartz rocks from paleoproterozoic Iron Formations in southern Brazil preserve microstructures that allow a good insight into the evolution of the deformation mechanisms and fabrics during the transition from a load-bearing framework (magnetite) to an interconnected weak phase (hematite). We conducted microstructural and textural analyses of aggregates of magnetite and hematite combining observations in an optical microscope and measurements in the electron back-scatter diffraction (EBSD). The samples were cut parallel to the mineral lineation (the X-axis) and perpendicular to the foliation. Our goal was to understand the evolution of fabric and texture of the iron oxide aggregates caused by the change in deformation behavior resulting from the phase transformation. The studied samples consist mainly of aggregates of magnetite and hematite in a varied proportions. Samples that preserve the early microstructures consist in aggregate of magnetite grains of varied sizes. The grains are partially transformed to hematite along {111} planes but no foliation is observed in the samples. Basically the samples consist of grains of irregular shapes and a weak or absent crystallographic preferred orientation. The newly transformed hematite crystals share the (0001) planes and directions <11-20> with planes {111} and directions <110> of magnetite grains. Other samples present relicts of initial magnetite grains surrounded by a matrix of tabular to platy hematite crystals. The matrix show a preferred orientation of hematite grains. Close to the magnetite, hematite crystals show crystallographic relationship similar to those observed inside the magnetite crystals showing a good match in crystallographic planes and directions. However away from the magnetite crystals hematite of the matrix tend to show a more independent crystallographic orientation with respect to the magnetite grains. The poles to the basal planes of hematite distributed in a small circle centered around the Z-axis and the crystallographic directions <11-20> spread in a wide angle along the foliation plane. In samples where no crystal of magnetite grains is observed only platy hematite with a strong shape preferred orientation occur. Their basal planes show a strong concentration around the foliation pole contrasting to the more dispersed distribution around the Z-axis found in the samples with magnetite relicts.The directions <11-20> also distributed along the foliation planes in platy hematite samples but with a narrower angles than those of samples with magnetite relicts. The progressive transformation of magnetite to hematite led to a change in the iron formation rock fabrics from an isotropic distribution of a load-supporting magnetite to an interconnected weak platy hematite forming a strongly anisotropic fabric. The hard magnetite behaves in a brittle manner with a very limited operation of slip along the main crystallographic planes. The microfracturing creates an easy path for oxidation and transformation of magnetite. The newly formed hematite grains behave in a ductile manner and form a matrix of strongly oriented crystals. The deformation mechanisms change from the microfracturing of the harder magnetite phase to a crystal plastic deformation of the softer hematite platy grains through slip along their basal planes.

A transmission Kikuchi diffraction study of cementite in a quenched and tempered steel

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

Saleh, Ahmed A., E-mail: asaleh@uow.edu.au; Casillas, Gilberto; Pereloma, Elena V.

2016-04-15

This is the first transmission Kikuchi diffraction (TKD) study to report the indexing of nano-sized cementite as distinct structures and its orientation relationship with the body-centered cubic matrix in a quenched and tempered steel. Crystallographic analysis via TKD and selected area diffraction returned the well-known Bagaryatskii and Isaichev orientation relationships. However, the indexing of nano-sized cementite via TKD was sensitive to the thickness of the electron transparent region such that TEM remains the most precise method to characterise such precipitates. - Highlights: • Nano-sized cementite in a QT steel has been investigated by TKD and TEM. • Cementite has beenmore » indexed as distinct structures via TKD. • Crystallographic analysis returned the Bagaryatskii and Isaichev ORs. • Success of TKD is sensitive to the thickness of the electron transparent region. • TEM remains the most precise technique to characterise nano-sized precipitates.« less

A crystallographic model for nickel base single crystal alloys

NASA Technical Reports Server (NTRS)

Dame, L. T.; Stouffer, D. C.

1988-01-01

The purpose of this research is to develop a tool for the mechanical analysis of nickel-base single-crystal superalloys, specifically Rene N4, used in gas turbine engine components. This objective is achieved by developing a rate-dependent anisotropic constitutive model and implementing it in a nonlinear three-dimensional finite-element code. The constitutive model is developed from metallurgical concepts utilizing a crystallographic approach. An extension of Schmid's law is combined with the Bodner-Partom equations to model the inelastic tension/compression asymmetry and orientation-dependence in octahedral slip. Schmid's law is used to approximate the inelastic response of the material in cube slip. The constitutive equations model the tensile behavior, creep response and strain-rate sensitivity of the single-crystal superalloys. Methods for deriving the material constants from standard tests are also discussed. The model is implemented in a finite-element code, and the computed and experimental results are compared for several orientations and loading conditions.

High quality factor GaAs-based photonic crystal microcavities by epitaxial re-growth.

PubMed

Prieto, Ivan; Herranz, Jesús; Wewior, Lukasz; González, Yolanda; Alén, Benito; González, Luisa; Postigo, Pablo A

2013-12-16

We investigate L7 photonic crystal microcavities (PCMs) fabricated by epitaxial re-growth of GaAs pre-patterned substrates, containing InAs quantum dots. The resulting PCMs show hexagonal shaped nano-holes due to the development of preferential crystallographic facets during the re-growth step. Through a careful control of the fabrication processes, we demonstrate that the photonic modes are preserved throughout the process. The quality factor (Q) of the photonic modes in the re-grown PCMs strongly depends on the relative orientation between photonic lattice and crystallographic directions. The optical modes of the re-grown PCMs preserve the linear polarization and, for the most favorable orientation, a 36% of the Q measured in PCMs fabricated by the conventional procedure is observed, exhibiting values up to ~6000. The results aim to the future integration of site-controlled QDs with high-Q PCMs for quantum photonics and quantum integrated circuits.

Fabric analysis of quartzites with negative magnetic susceptibility - Does AMS provide information of SPO or CPO of quartz?

NASA Astrophysics Data System (ADS)

Renjith, A. R.; Mamtani, Manish A.; Urai, Janos L.

2016-01-01

We ask the question whether petrofabric data from anisotropy of magnetic susceptibility (AMS) analysis of deformed quartzites gives information about shape preferred orientation (SPO) or crystallographic preferred orientation (CPO) of quartz. Since quartz is diamagnetic and has a negative magnetic susceptibility, 11 samples of nearly pure quartzites with a negative magnetic susceptibility were chosen for this study. After performing AMS analysis, electron backscatter diffraction (EBSD) analysis was done in thin sections prepared parallel to the K1K3 plane of the AMS ellipsoid. Results show that in all the samples quartz SPO is sub-parallel to the orientation of the magnetic foliation. However, in most samples no clear correspondance is observed between quartz CPO and K1 (magnetic lineation) direction. This is contrary to the parallelism observed between K1 direction and orientation of quartz c-axis in the case of undeformed single quartz crystal. Pole figures of quartz indicate that quartz c-axis tends to be parallel to K1 direction only in the case where intracrystalline deformation of quartz is accommodated by prism slip. It is therefore established that AMS investigation of quartz from deformed rocks gives information of SPO. Thus, it is concluded that petrofabric information of quartzite obtained from AMS is a manifestation of its shape anisotropy and not crystallographic preferred orientation.

Effect of defects, magnetocrystalline anisotropy, and shape anisotropy on magnetic structure of iron thin films by magnetic force microscopy

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

Xu, Ke; Schreiber, Daniel K.; Li, Yulan

Microstructures of magnetic materials, including defects and crystallographic orientations, are known to strongly influence magnetic domain structures. Measurement techniques such as magnetic force microscopy (MFM) thus allow study of correlations between microstructural and magnetic properties. The present work probes effects of anisotropy and artificial defects on the evolution of domain structure with applied field. Single crystal iron thin films on MgO substrates were milled by Focused Ion Beam (FIB) to create different magnetically isolated squares and rectangles in [110] crystallographic orientations, having their easy axis 45° from the sample edge. To investigate domain wall response on encountering non-magnetic defects, amore » 150 nm diameter hole was created in the center of some samples. By simultaneously varying crystal orientation and shape, both magnetocrystalline anisotropy and shape anisotropy, as well as their interaction, could be studied. Shape anisotropy was found to be important primarily for the longer edge of rectangular samples, which exaggerated the FIB edge effects and provided nucleation sites for spike domains in non-easy axis oriented samples. Center holes acted as pinning sites for domain walls until large applied magnetic fields. The present studies are aimed at deepening the understanding of the propagation of different types of domain walls in the presence of defects and different crystal orientations.« less

Effect of defects, magnetocrystalline anisotropy, and shape anisotropy on magnetic structure of iron thin films by magnetic force microscopy

DOE PAGES

Xu, Ke; Schreiber, Daniel K.; Li, Yulan; ...

2017-02-10

Microstructures of magnetic materials, including defects and crystallographic orientations, are known to strongly influence magnetic domain structures. Measurement techniques such as magnetic force microscopy (MFM) thus allow study of correlations between microstructural and magnetic properties. The present work probes effects of anisotropy and artificial defects on the evolution of domain structure with applied field. Single crystal iron thin films on MgO substrates were milled by Focused Ion Beam (FIB) to create different magnetically isolated squares and rectangles in [110] crystallographic orientations, having their easy axis 45° from the sample edge. To investigate domain wall response on encountering non-magnetic defects, amore » 150 nm diameter hole was created in the center of some samples. By simultaneously varying crystal orientation and shape, both magnetocrystalline anisotropy and shape anisotropy, as well as their interaction, could be studied. Shape anisotropy was found to be important primarily for the longer edge of rectangular samples, which exaggerated the FIB edge effects and provided nucleation sites for spike domains in non-easy axis oriented samples. Center holes acted as pinning sites for domain walls until large applied magnetic fields. The present studies are aimed at deepening the understanding of the propagation of different types of domain walls in the presence of defects and different crystal orientations.« less

Tuning metal-insulator transitions in epitaxial V2O3 thin films

NASA Astrophysics Data System (ADS)

Thorsteinsson, Einar B.; Shayestehaminzadeh, Seyedmohammad; Arnalds, Unnar B.

2018-04-01

We present a study of the synthesis of epitaxial V2O3 films on c-plane Al2O3 substrates by reactive dc-magnetron sputtering. The results reveal a temperature window, at substantially lower values than previously reported, wherein epitaxial films can be obtained when deposited on [0001] oriented surfaces. The films display a metal-insulator transition with a change in the resistance of up to four orders of magnitude, strongly dependent on the O2 partial pressure during deposition. While the electronic properties of the films show sensitivity to the amount of O2 present during deposition of the films, their crystallographic structure and surface morphology of atomically flat terraced structures with up to micrometer dimensions are maintained. The transition temperature, as well as the scale of the metal-insulator transition, is correlated with the stoichiometry and local strain in the films controllable by the deposition parameters.

Growth Of Single Crystalline Copper Nanowhiskers

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

Kolb, Matthias; Richter, Gunther

2010-11-24

Nanowhiskers are defect free single crystals with high aspect ratios and as result exhibit superior physical, e.g. mechanical properties. This paper sheds light on the kinetics of copper nanowhisker growth and thickening. Whisker growth was provoked by covering silicon wafers with a thin carbon film and subsequently coating them with copper by molecular beam epitaxy. The whiskers grown were examined by scanning electron microscopy and the length and diameter were measured as a function of the amount of copper deposited. The experiments show that nanowhisker growth follows Ruth and Hirth's growth model. A fit of the model parameters to themore » acquired data shows that adsorption of atoms on the substrate and on the whisker surface, with subsequent surface diffusion to the whisker tip, delivers by far the greatest portion of material for whisker growth. Additionally, the experiments demonstrate that the crystallographic orientation of the substrate surface greatly influences the growth rate in the early stage of whisker growth.« less

Highly aligned vertical GaN nanowires using submonolayer metal catalysts

DOEpatents

Wang, George T [Albuquerque, NM; Li, Qiming [Albuquerque, NM; Creighton, J Randall [Albuquerque, NM

2010-06-29

A method for forming vertically oriented, crystallographically aligned nanowires (nanocolumns) using monolayer or submonolayer quantities of metal atoms to form uniformly sized metal islands that serve as catalysts for MOCVD growth of Group III nitride nanowires.

The role of regioregularity, crystallinity, and chain orientation on electron transport in a high-mobility n-type copolymer.

PubMed

Steyrleuthner, Robert; Di Pietro, Riccardo; Collins, Brian A; Polzer, Frank; Himmelberger, Scott; Schubert, Marcel; Chen, Zhihua; Zhang, Shiming; Salleo, Alberto; Ade, Harald; Facchetti, Antonio; Neher, Dieter

2014-03-19

We investigated the correlation between the polymer backbone structural regularity and the charge transport properties of poly{[N,N'-bis(2-octyldodecyl)-1,4,5,8-naphthalenediimide-2,6-diyl]-alt-5,5'-(2,2'-bithiophene)} [P(NDI2OD-T2)], a widely studied semiconducting polymer exhibiting high electron mobility and an unconventional micromorphology. To understand the influence of the chemical structure and crystal packing of conventional regioregular P(NDI2OD-T2) [RR-P(NDI2OD-T2)] on the charge transport, the corresponding regioirregular polymer RI-P(NDI2OD-T2) was synthesized. By combining optical, X-ray, and transmission electron microscopy data, we quantitatively characterized the aggregation, crystallization, and backbone orientation of all of the polymer films, which were then correlated to the electron mobilities in electron-only diodes. By carefully selecting the preparation conditions, we were able to obtain RR-P(NDI2OD-T2) films with similar crystalline structure along the three crystallographic axes but with different orientations of the polymer chains with respect to the substrate surface. RI-P(NDI2OD-T2), though exhibiting a rather similar LUMO structure and energy compared with the regioregular counterpart, displayed a very different packing structure characterized by the formation of ordered stacks along the lamellar direction without detectible π-stacking. Vertical electron mobilities were extracted from the space-charge-limited currents in unipolar devices. We demonstrate the anisotropy of the charge transport along the different crystallographic directions and how the mobility depends on π-stacking but is insensitive to the degree or coherence of lamellar stacking. The comparison between the regioregular and regioirregular polymers also shows how the use of large planar functional groups leads to improved charge transport, with mobilities that are less affected by chemical and structural disorder with respect to classic semicrystalline polymers such as poly(3-hexylthiophene).

Anisotropic magnetocrystalline coupling of the skyrmion lattice in MnSi

NASA Astrophysics Data System (ADS)

Luo, Yongkang; Lin, Shi-Zeng; Fobes, D. M.; Liu, Zhiqi; Bauer, E. D.; Betts, J. B.; Migliori, A.; Thompson, J. D.; Janoschek, M.; Maiorov, B.

2018-03-01

We investigate the anisotropic nature of magnetocrystalline coupling between the crystallographic and skyrmion crystal (SKX) lattices in the chiral magnet MnSi by magnetic field-angle resolved resonant ultrasound spectroscopy. Abrupt changes are observed in the elastic moduli and attenuation when the magnetic field is parallel to the [011] crystallographic direction. These observations are interpreted in a phenomenological Ginzburg-Landau theory that identifies switching of the SKX orientation to be the result of an anisotropic magnetocrystalline coupling potential. Our paper sheds new light on the nature of magnetocrystalline coupling potential relevant to future spintronic applications.

Anisotropic magnetocrystalline coupling of the skyrmion lattice in MnSi

DOE PAGES

Luo, Yongkang; Lin, Shi-Zeng; Fobes, D. M.; ...

2018-03-26

In this paper, we investigate the anisotropic nature of magnetocrystalline coupling between the crystallographic and skyrmion crystal (SKX) lattices in the chiral magnet MnSi by magnetic field-angle resolved resonant ultrasound spectroscopy. Abrupt changes are observed in the elastic moduli and attenuation when the magnetic field is parallel to the [011] crystallographic direction. These observations are interpreted in a phenomenological Ginzburg-Landau theory that identifies switching of the SKX orientation to be the result of an anisotropic magnetocrystalline coupling potential. Finally, our paper sheds new light on the nature of magnetocrystalline coupling potential relevant to future spintronic applications.

Nitridation- and Buffer-Layer-Free Growth of [1100]-Oriented GaN Domains on m-Plane Sapphire Substrates by Using Hydride Vapor Phase Epitaxy

NASA Astrophysics Data System (ADS)

Seo, Yeonwoo; Lee, Sanghwa; Jue, Miyeon; Yoon, Hansub; Kim, Chinkyo

2012-12-01

Over a wide range of growth conditions, GaN domains were grown on bare m-plane sapphire substrates by using hydride vapor phase epitaxy (HVPE), and the relation between these growth conditions and three possible preferred crystallographic orientations ([1100], [1103], [1122]) of GaN domains was investigated. In contrast with the previous reports by other groups, our results revealed that preferentially [1100]-oriented GaN domains were grown without low-temperature nitridation or a buffer layer, and that the growth condition of preferentially [1100]-oriented GaN was insensitive to V/III ratio.

Texture and anisotropy in ferroelectric lead metaniobate

NASA Astrophysics Data System (ADS)

Iverson, Benjamin John

Ferroelectric lead metaniobate, PbNb2O6, is a piezoelectric ceramic typically used because of its elevated Curie temperature and anisotropic properties. However, the piezoelectric constant, d33, is relatively low in randomly oriented ceramics when compared to other ferroelectrics. Crystallographic texturing is often employed to increase the piezoelectric constant because the spontaneous polarization axes of grains are better aligned. In this research, crystallographic textures induced through tape casting are distinguished from textures induced through electrical poling. Texture is described using multiple quantitative approaches utilizing X-ray and neutron time-of-flight diffraction. Tape casting lead metaniobate with an inclusion of acicular template particles induces an orthotropic texture distribution. Templated grain growth from seed particles oriented during casting results in anisotropic grain structures. The degree of preferred orientation is directly linked to the shear behavior of the tape cast slurry. Increases in template concentration, slurry viscosity, and casting velocity lead to larger textures by inducing more particle orientation in the tape casting plane. The maximum 010 texture distributions were two and a half multiples of a random distribution. Ferroelectric texture was induced by electrical poling. Electric poling increases the volume of material oriented with the spontaneous polarization direction in the material. Samples with an initial paraelectric texture exhibit a greater change in the domain volume fraction during electrical poling than randomly oriented ceramics. In tape cast samples, the resulting piezoelectric response is proportional to the 010 texture present prior to poling. This results in property anisotropy dependent on initial texture. Piezoelectric properties measured on the most textured ceramics were similar to those obtained with a commercial standard.

Production, purification and preliminary X-ray crystallographic studies of adeno-associated virus serotype 7

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

Quesada, Odayme; Gurda, Brittney; Govindasamy, Lakshmanan

2007-12-01

Crystals of baculovirus-expressed adeno-associated virus serotype 7 capsids have been produced which diffract X-rays to ∼3.0 Å resolution. Crystals of baculovirus-expressed adeno-associated virus serotype 7 capsids diffract X-rays to ∼3.0 Å resolution. The crystals belong to the rhombohedral space group R3, with unit-cell parameters a = 252.4, c = 591.2 Å in the hexagonal setting. The diffraction data were processed and reduced to an overall completeness of 79.0% and an R{sub merge} of 12.0%. There are three viral capsids in the unit cell. The icosahedral threefold axis is coincident with the crystallographic threefold axis, resulting in one third of amore » capsid (20 monomers) per crystallographic asymmetric unit. The orientation of the viral capsid has been determined by rotation-function searches and is positioned at (0, 0, 0) by packing considerations.« less

Revisiting classical silicate dissolution rate laws under hydrothermal conditions

NASA Astrophysics Data System (ADS)

Pollet-Villard, Marion; Daval, Damien; Saldi, Giuseppe; Knauss, Kevin; Wild, Bastien; Fritz, Bertrand

2015-04-01

In the context of geothermal energy, the relative intensities of primary mineral leaching and secondary mineral precipitation can affect porosity and permeability of the reservoir, thereby influencing its hydraulic performance and the efficiency of the geothermal power station. That is why the prediction of reaction kinetics of fluid/rock interactions represents a critical issue in this context. Moreover, in several geothermal systems such as the one of Soultz-sous-Forêts (Alsace, France), the circulation of aqueous fluids induces only modest modifications of their chemical composition. Therefore, fluid-rock interactions take place at close-to-equilibrium conditions, where the rate-affinity relations are poorly known and intensively debated [1]. To describe more precisely the dissolution processes, our strategy consists in investigating the dissolution of the main cleavages of K-spar minerals (one of the prevalent primary minerals in the reservoir of Soultz-sous-Forêts geothermal system) over a wide range of Gibbs free energy (ΔG) conditions. The aims are to decipher the impact of crystallographic orientation and microstructural surface modifications on the dissolution kinetics and to propose a relation between K-spar dissolution rate and ΔG. Our experimental work relies on a coupled approach which combines classical experiments of K-spar dissolution monitored by aqueous chemical analyses (ICP-AES) and innovative techniques of nm- to μm-scale characterization of solid surface (SEM, AFM, VSI) [2]. Our results confirm that K-spar dissolution is an anisotropic process: we measure a tenfold factor between the slowest and the fastest-dissolving surfaces. Moreover, the formation of etch pits on surfaces during their alteration has been evidenced on all of the different faces that have been studied. This complex evolution of the surface topography casts doubt of the relevance of a surface model based on shrinking particles and represents a possible cause of an apparent modification of silicate dissolution rate over time. In addition, we evidenced that the relation between K-spar dissolution rate and ΔG depends on the crystallographic orientation of the altered surface, and differs from the transition state theory currently implemented into geochemical codes. Importantly, this theoretical curve overestimates the dissolution rates measured in close-to-equilibrium conditions. Taken together, the new findings show promise as a means for improving the accuracy of geochemical simulations. [1] Schott, J., Pokrovsky, O. S., and Oelkers, E. H., 2009. The Link Between Mineral Dissolution/Precipitation Kinetics and Solution Chemistry. Rev Mineral Geochem 70, 207-258. [2] Daval, D., Hellmann, R., Saldi, G. D., Wirth, R., and Knauss, K. G., 2013. Linking nm-scale measurements of the anisotropy of silicate surface reactivity to macroscopic dissolution rate laws: New insights based on diopside. Geochim Cosmochim Acta 107, 121-134.

Emergence of chirality in hexagonally packed monolayers of hexapentyloxytriphenylene on Au(111): a joint experimental and theoretical study.

PubMed

Sleczkowski, Piotr; Katsonis, Nathalie; Kapitanchuk, Oleksiy; Marchenko, Alexandr; Mathevet, Fabrice; Croset, Bernard; Lacaze, Emmanuelle

2014-11-11

We investigate the expression of chirality in a monolayer formed spontaneously by 2,3,6,7,10,11-pentyloxytriphenylene (H5T) on Au(111). We resolve its interface morphology by combining scanning tunneling microscopy (STM) with theoretical calculations of intermolecular and interfacial interaction potentials. We observe two commensurate structures. While both of them belong to a hexagonal space group, analogical to the triangular symmetry of the molecule and the hexagonal symmetry of the substrate surface, they surprisingly reveal a 2D chiral character. The corresponding breaking of symmetry arises for two reasons. First it is due to the establishment of a large molecular density on the substrate, which leads to a rotation of the molecules with respect to the molecular network crystallographic axes to avoid steric repulsion between neighboring alkoxy chains. Second it is due to the molecule-substrate interactions, leading to commensurable large crystallographic cells associated with the large size of the molecule. As a consequence, molecular networks disoriented with respect to the high symmetry directions of the substrate are induced. The high simplicity of the intermolecular and molecule-substrate van der Waals interactions leading to these observations suggests a generic character for this kind of symmetry breaking. We demonstrate that, for similar molecular densities, only two kinds of molecular networks are stabilized by the molecule-substrate interactions. The most stable network favors the interfacial interactions between terminal alkoxy tails and Au(111). The metastable one favors a specific orientation of the triphenylene core with its symmetry axes collinear to the Au⟨110⟩. This specific orientation of the triphenylene cores with respect to Au(111) appears associated with an energy advantage larger by at least 0.26 eV with respect to the disoriented core.

Comparisons of Fabric Strength and Development in Polycrystalline Ice at Atmospheric and Basal Hydrostatic Pressures

NASA Astrophysics Data System (ADS)

Breton, Daniel; Baker, Ian; Cole, David

2013-04-01

Understanding and predicting the flow of polycrystalline ice is crucial to ice sheet modeling and paleoclimate reconstruction from ice cores. Ice flow rates depend strongly on the fabric (i.e. the distribution of grain sizes and crystallographic orientations) which evolves over time and enhances the flow rate in the direction of applied stress. The mechanisms for fabric evolution in ice have been extensively studied at atmospheric pressures, but little work has been done to observe these processes at the high pressures experienced deep within ice sheets where long-term changes in ice rheology are expected to have significance. We conducted compressive creep tests to ~10% strain on 917 kg m-3, initially randomly-oriented polycrystalline ice specimens at 0.1 (atmospheric) and 20 MPa (simulating ~2,000 m depth) hydrostatic pressures, performing microstructural analyses on the resulting deformed specimens to characterize the evolution and strength of crystal fabric. Our microstructural analysis technique simultaneously collects grain shape and size data from Scanning Electron Microscope (SEM) micrographs and obtains crystallographic orientation data via Electron BackScatter Diffraction (EBSD). Combining these measurements allows rapid analysis of the ice fabric over large numbers of grains, yielding statistically useful numbers of grain size and orientation data. We present creep and microstructural data to demonstrate pressure-dependent effects on the mechanical and microstructural evolution of polycrystalline ice and discuss possible mechanisms for the observed differences.

Effect of lone-electron-pair cations on the orientation of crystallographic shear planes in anion-deficient perovskites.

PubMed

Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M; Tsirlin, Alexander A; McCammon, Catherine; Dubrovinsky, Leonid; Hadermann, Joke

2013-09-03

Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites were investigated using the (Pb(1-z)Sr(z))(1-x)Fe(1+x)O(3-y) perovskites as a model system. The isovalent substitution of Sr(2+) for Pb(2+) highlights the influence of the A cation electronic structure because these cations exhibit very close ionic radii. Two compositional ranges have been identified in the system: 0.05 ≤ z ≤ 0.2, where the CS plane orientation gradually varies but stays close to (203)p, and 0.3 ≤ z ≤ 0.45 with (101)p CS planes. The incommensurately modulated structure of Pb0.792Sr0.168Fe1.040O2.529 was refined from neutron powder diffraction data using the (3 + 1)D approach (space group X2/m(α0γ), X = (1/2, 1/2, 1/2, 1/2), a = 3.9512(1) Å, b = 3.9483(1) Å, c = 3.9165(1) Å, β = 93.268(2)°, q = 0.0879(1)a* + 0.1276(1)c*, RF = 0.023, RP = 0.029, and T = 900 K). A comparison of the compounds with different CS planes indicates that the orientation of the CS planes is governed mainly by the stereochemical activity of the lone-electron-pair cations inside the perovskite blocks.

Energy-selective Neutron Imaging for Three-dimensional Non-destructive Probing of Crystalline Structures

NASA Astrophysics Data System (ADS)

Peetermans, S.; Bopp, M.; Vontobel, P.; Lehmann, E. H.

Common neutron imaging uses the full polychromatic neutron beam spectrum to reveal the material distribution in a non-destructive way. Performing it with a reduced energy band, i.e. energy-selective neutron imaging, allows access to local variation in sample crystallographic properties. Two sample categories can be discerned with different energy responses. Polycrystalline materials have an energy-dependent cross-section featuring Bragg edges. Energy-selective neutron imaging can be used to distinguish be- tween crystallographic phases, increase material sensitivity or penetration, improve quantification etc. An example of the latter is shown by the examination of copper discs prior to machining them into linear accelerator cavity structures. The cross-section of single crystals features distinct Bragg peaks. Based on their pattern, one can determine the orientation of the crystal, as in a Laue pattern, but with the tremendous advantage that the operation can be performed for each pixel, yielding crystal orientation maps at high spatial resolution. A wholly different method to investigate such samples is also introduced: neutron diffraction imaging. It is based on projections formed by neutrons diffracted from the crystal lattice out of the direct beam. The position of these projections on the detector gives information on the crystal orientation. The projection itself can be used to reconstruct the crystal shape. A three-dimensional mapping of local Bragg reflectivity or a grain orientation mapping can thus be obtained.

Orientation relationship between the T structure and the icosahedral quasicrystal in the Zn-Mg-Al alloy system

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

Nakayama, Kei, E-mail: k.n@aoni.waseda.jp; Watanabe, Junya; Koyama, Yasumasa, E-mail: ykoyama@waseda.jp

2016-08-26

To understand the crystallographic relation between the Bergman-type icosahedral quasicrystal and its approximant-T structure, we have investigated the crystallographic features of prepared Zn-Mg-Al alloy samples, mainly by transmission electron microscopy. It was found that there existed three kinds of regions: that is, C14-Laves, approximant-T, and icosahedral-quasicrystal regions, in Zn-Mg-Al alloy samples with the composition of Zn-36at.%Mg-9at.%Al. Among these regions, in particular, we tried to determine an orientation relationship between neighboring icosahedral-quasicrystal and approximant-T regions. Based on the determined relationship, for instance, four threefold rotatory-inversion axes in the T structure were found to be parallel to four of ten threefold rotatory-inversionmore » axes in the icosahedral quasicrystal. It was thus understood that the atomic arrangements of the Bergman-type icosahedral quasicrystal and its approximant-T structure are likely to resemble each other.« less

Challenges in quantitative crystallographic characterization of 3D thin films by ACOM-TEM.

PubMed

Kobler, A; Kübel, C

2017-02-01

Automated crystal orientation mapping for transmission electron microscopy (ACOM-TEM) has become an easy to use method for the investigation of crystalline materials and complements other TEM methods by adding local crystallographic information over large areas. It fills the gap between high resolution electron microscopy and electron back scatter diffraction in terms of spatial resolution. Recent investigations showed that spot diffraction ACOM-TEM is a quantitative method with respect to sample parameters like grain size, twin density, orientation density and others. It can even be used in combination with in-situ tensile or thermal testing. However, there are limitations of the current method. In this paper we discuss some of the challenges and discuss solutions, e.g. we present an ambiguity filter that reduces the number of pixels with a '180° ambiguity problem'. For that an ACOM-TEM tilt series of nanocrystalline Pd thin films with overlapping crystallites was acquired and analyzed. Copyright © 2017. Published by Elsevier B.V.

Electron backscatter diffraction analysis of gold nanoparticles on Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7−δ}

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

Bochmann, A.; Teichert, S., E-mail: steffen.teichert@fh-jena.de; Katzer, C.

2015-06-07

It has been shown recently that the incorporation of gold nanoparticles into Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7−δ} enhances the superconducting properties of this material in a significant way. Previous XRD and TEM investigations suggest different crystallographic relations of the gold nanoparticles with respect to the epitaxial Y{sub 1}Ba{sub 2}Cu{sub 3}O{sub 7−δ}. Here, detailed investigations of the crystal orientations for a large ensemble of gold nanoparticles with electron backscatter diffraction are reported. The average size of the gold nanoparticles is in the range of 60 nm–80 nm. We identified five different types of heteroepitaxial relationships between the gold nanoparticles and the superconductor film,more » resulting in complex pole figures. The observed different types of crystallographic orientations are discussed based on good lattice matching and the formation of low energy interfaces.« less

Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration.

PubMed

Fenn, Timothy D; Schnieders, Michael J; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S; Brunger, Axel T

2011-04-13

Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints, and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here, we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen-bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. Copyright © 2011 Elsevier Ltd. All rights reserved.

Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Application to Neutron Crystallography and DNA Hydration

PubMed Central

Fenn, Timothy D.; Schnieders, Michael J.; Mustyakimov, Marat; Wu, Chuanjie; Langan, Paul; Pande, Vijay S.; Brunger, Axel T.

2011-01-01

Summary Most current crystallographic structure refinements augment the diffraction data with a priori information consisting of bond, angle, dihedral, planarity restraints and atomic repulsion based on the Pauli exclusion principle. Yet, electrostatics and van der Waals attraction are physical forces that provide additional a priori information. Here we assess the inclusion of electrostatics for the force field used for all-atom (including hydrogen) joint neutron/X-ray refinement. Two DNA and a protein crystal structure were refined against joint neutron/X-ray diffraction data sets using force fields without electrostatics or with electrostatics. Hydrogen bond orientation/geometry favors the inclusion of electrostatics. Refinement of Z-DNA with electrostatics leads to a hypothesis for the entropic stabilization of Z-DNA that may partly explain the thermodynamics of converting the B form of DNA to its Z form. Thus, inclusion of electrostatics assists joint neutron/X-ray refinements, especially for placing and orienting hydrogen atoms. PMID:21481775

Crystallography of ordered colloids using optical microscopy. 2. Divergent-beam technique.

PubMed

Rogers, Richard B; Lagerlöf, K Peter D

2008-04-10

A technique has been developed to extract quantitative crystallographic data from randomly oriented colloidal crystals using a divergent-beam approach. This technique was tested on a series of diverse experimental images of colloidal crystals formed from monodisperse suspensions of sterically stabilized poly-(methyl methacrylate) spheres suspended in organic index-matching solvents. Complete sets of reciprocal lattice basis vectors were extracted in all but one case. When data extraction was successful, results appeared to be accurate to about 1% for lattice parameters and to within approximately 2 degrees for orientation. This approach is easier to implement than a previously developed parallel-beam approach with the drawback that the divergent-beam approach is not as robust in certain situations with random hexagonal close-packed crystals. The two techniques are therefore complimentary to each other, and between them it should be possible to extract quantitative crystallographic data with a conventional optical microscope from any closely index-matched colloidal crystal whose lattice parameters are compatible with visible wavelengths.

Apparatus and methods for controlling electron microscope stages

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

Duden, Thomas

Methods and apparatus for generating an image of a specimen with a microscope (e.g., TEM) are disclosed. In one aspect, the microscope may generally include a beam generator, a stage, a detector, and an image generator. A plurality of crystal parameters, which describe a plurality of properties of a crystal sample, are received. In a display associated with the microscope, an interactive control sphere based at least in part on the received crystal parameters and that is rotatable by a user to different sphere orientations is presented. The sphere includes a plurality of stage coordinates that correspond to a pluralitymore » of positions of the stage and a plurality of crystallographic pole coordinates that correspond to a plurality of polar orientations of the crystal sample. Movement of the sphere causes movement of the stage, wherein the stage coordinates move in conjunction with the crystallographic coordinates represented by pole positions so as to show a relationship between stage positions and the pole positions.« less

N-(2-Chloro­eth­yl)morpholine-4-carbox­amide

PubMed Central

Ujam, Oguejiofo T.; Asegbeloyin, Jonnie N.; Nicholson, Brian K.; Ukoha, Pius O.; Ukwueze, Nkechi N.

2014-01-01

The title compound, C7H13ClN2O2, synthesized by the reaction of 2-chloro­ethyl iso­cyanate and morpholine, crystallizes with four molecules in the asymmetric unit, which have similar conformations and comprise two pairs each related by approximate non-crystallographic inversion centres. Two of them have a modest orientational disorder of the 2-chloro­ethyl fragments [occupancy ratio of 0.778 (4):0.222 (4)]. In the crystal, mol­ecules are linked by N—H⋯O=C hydrogen bonds, forming three crystallographically different kinds of infinite hydrogen-bonded chains extending along [001]. PMID:24826162

Effect of Local Crystallographic Texture on the Fissure Formation During Charpy Impact Testing of Low-Carbon Steel

NASA Astrophysics Data System (ADS)

Ghosh, Abhijit; Patra, Sudipta; Chatterjee, Arya; Chakrabarti, Debalay

2016-06-01

The severity of the formation of fissures (also known as splitting or delamination) on the fracture surface of Charpy impact-tested samples of a low-carbon steel has been found to increase with the decrease in finish rolling temperature [1093 K to 923 K (820 °C to 650 °C)]. Combined scanning electron microscopy and electron back-scattered diffraction study revealed that crystallographic texture was the prime factor responsible for the fissure formation. Through-thickness texture band composed of cube [Normal Direction (ND)║<001>] and gamma [ND║<111>] orientations developed during the inter-critical rolling treatment. Strain incompatibility between these two texture bands causes fissure cracking on the main fracture plane. A new approach based on the angle between {001} planes of neighboring crystals has been employed in order to estimate the `effective grain size,' which is used to determine the cleavage fracture stress on different planes of a sample. The severity of fissure formation was found to be directly related to the difference in cleavage fracture stress between the `main fracture plane' and `fissure plane.' Clustering of ferrite grains having cube texture promoted the fissure crack propagation along the transverse `fissure plane,' by increasing the `effective grain size' and decreasing the cleavage fracture stress on that plane.

Patterned growth of crystalline Y3Fe5O12 nanostructures with engineered magnetic shape anisotropy

NASA Astrophysics Data System (ADS)

Zhu, Na; Chang, Houchen; Franson, Andrew; Liu, Tao; Zhang, Xufeng; Johnston-Halperin, E.; Wu, Mingzhong; Tang, Hong X.

2017-06-01

We demonstrate patterned growth of epitaxial yttrium iron garnet (YIG) thin films using lithographically defined templates on gadolinium gallium garnet substrates. The fabricated YIG nanostructures yield the desired crystallographic orientation, excellent surface morphology, and narrow ferromagnetic resonance (FMR) linewidth (˜4 Oe). Shape-induced magnetic anisotropy is clearly observed in a patterned array of nanobars engineered to exhibit the larger coercivity (40 Oe) compared with that of continuous films. Both hysteresis loop and angle-dependent FMR spectra measurements indicate that the easy axis aligns along the longitudinal direction of the nanobars, with an effective anisotropy field of 195 Oe. Our work overcomes difficulties in patterning YIG thin films and provides an effective means to control their magnetic properties and magnetic bias conditions.

Fabrication of gallium nitride nanowires by metal-assisted photochemical etching

NASA Astrophysics Data System (ADS)

Zhang, Miao-Rong; Jiang, Qing-Mei; Zhang, Shao-Hui; Wang, Zu-Gang; Hou, Fei; Pan, Ge-Bo

2017-11-01

Gallium nitride (GaN) nanowires (NWs) were fabricated by metal-assisted photochemical etching (MaPEtch). Gold nanoparticles (AuNPs) as metal catalyst were electrodeposited on the GaN substrate. SEM and HRTEM images show the surface of GaN NWs is smooth and clean without any impurity. SAED and FFT patterns demonstrate GaN NWs have single crystal structure, and the crystallographic orientation of GaN NWs is (0002) face. On the basis of the assumption of localized galvanic cells, combined with the energy levels and electrochemical potentials of reactants in this etching system, the generation, transfer and consumption of electron-hole pairs reveal the whole MaPEtch reaction process. Such easily fabricated GaN NWs have great potential for the assembly of GaN-based single-nanowire nanodevices.

Friction and wear of single-crystal and polycrystalline maganese-zinc ferrite in contact with various metals

NASA Technical Reports Server (NTRS)

Miyoshi, K.; Buckley, D. H.

1977-01-01

Sliding friction experiments were conducted with single-crystal (SCF) and hot-pressed polycrystalline (HPF) manganese-zinc ferrite in contact with various metals. Results indicate that the coefficients of friction for SCF and HPF are related to the relative chemical activity of those metals in high vacuum. The more active the metal, the higher the coefficient of friction. The coefficients of friction for both SCF and HPF were the same and much higher in vacuum than in argon at atmospheric pressure. All the metals tested transferred to the surface of both SCF and HPF in sliding. Both SCF and HPF exhibited cracking and fracture with sliding. Cracking in SCF is dependent on crystallographic characteristics. In HPF, cracking depends on the orientation of the individual crystallites.

On the cause of the flat-spot phenomenon observed in silicon solar cells at low temperatures and low intensities

NASA Technical Reports Server (NTRS)

Weizer, V. G.; Broder, J. D.; Brandhorst, H. W., Jr.; Forestieri, A. F.

1982-01-01

A model is presented that explains the "flat-spot" (FS) power loss phenomenon observed in silicon solar cells operating deep space (low temperature, low intensity) conditions. Evidence is presented suggesting that the effect is due to localized metallurgical interactions between the silicon substrate and the contact metallization. These reactions are shown to result in localized regions in which the PN junction is destroyed and replaced with a metal-semiconductor-like interface. The effects of thermal treatment, crystallographic orientation, junction depth, and metallurization are presented along with a method of preventing the effect through the suppression of vacancy formation at the free surface of the contact metallization. Preliminary data indicating the effectiveness of a TiN diffusion barrier in preventing the effect are also given.

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

NASA Astrophysics Data System (ADS)

Dragoni, Daniele; Daff, Thomas D.; Csányi, Gábor; Marzari, Nicola

2018-01-01

We show that the Gaussian Approximation Potential (GAP) machine-learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total energies, forces, and stresses obtained from density-functional theory in the generalized-gradient approximation, and comprises approximately 150,000 local atomic environments, ranging from pristine and defected bulk configurations to surfaces and generalized stacking faults with different crystallographic orientations. We find the structural, vibrational, and thermodynamic properties of the GAP model to be in excellent agreement with those obtained directly from first-principles electronic-structure calculations. There is good transferability to quantities, such as Peierls energy barriers, which are determined to a large extent by atomic configurations that were not part of the training set. We observe the benefit and the need of using highly converged electronic-structure calculations to sample a target potential energy surface. The end result is a systematically improvable potential that can achieve the same accuracy of density-functional theory calculations, but at a fraction of the computational cost.

Reconstructing skeletal fiber arrangement and growth mode in the coral Porites lutea (Cnidaria, Scleractinia): a confocal Raman microscopy study

NASA Astrophysics Data System (ADS)

Wall, M.; Nehrke, G.

2012-11-01

Confocal Raman microscopy (CRM) mapping was used to investigate the microstructural arrangement and organic matrix distribution within the skeleton of the coral Porites lutea. Relative changes in the crystallographic orientation of crystals within the fibrous fan-system could be mapped, without the need to prepare thin sections, as required if this information is obtained by polarized light microscopy. Simultaneously, incremental growth lines can be visualized without the necessity of etching and hence alteration of sample surface. Using these methods two types of growth lines could be identified: one corresponds to the well-known incremental growth layers, whereas the second type of growth lines resemble denticle finger-like structures (most likely traces of former spines or skeletal surfaces). We hypothesize that these lines represent the outer skeletal surface before another growth cycle of elongation, infilling and thickening of skeletal areas continues. We show that CRM mapping with high spatial resolution can significantly improve our understanding of the micro-structural arrangement and growth patterns in coral skeletons.

Effect of Annealing on Microstructure, Texture and Tensile Properties of Twin-Roll Cast AZ31B

NASA Astrophysics Data System (ADS)

Masoumi, Mohsen; Zarandi, Faramarz; Pekguleryuz, Mihriban O.

Twin-roll cast (TRC) AZ31 alloy (Mg-3wt.%Al-1wt.%Zn) was subjected to heat treatment at 420 °C. As a result, the intensity of the original basal texture was reduced considerably. Crystallographic orientation analysis revealed that such a change in the texture is due to particle-stimulated nucleation of new grains with random orientations. The tensile test results indicate that annealing slightly increases ultimate tensile strength (UTS), however, dramatically improves the elongation.

Crystalline Membranes

NASA Technical Reports Server (NTRS)

Tsapatsis, Michael (Inventor); Lai, Zhiping (Inventor)

2008-01-01

In certain aspects, the invention features methods for forming crystalline membranes (e.g., a membrane of a framework material, such as a zeolite) by inducing secondary growth in a layer of oriented seed crystals. The rate of growth of the seed crystals in the plane of the substrate is controlled to be comparable to the rate of growth out of the plane. As a result, a crystalline membrane can form a substantially continuous layer including grains of uniform crystallographic orientation that extend through the depth of the layer.

Morphology evolution of single-crystalline hematite nanocrystals: magnetically recoverable nanocatalysts for enhanced facet-driven photoredox activity

NASA Astrophysics Data System (ADS)

Patra, Astam K.; Kundu, Sudipta K.; Bhaumik, Asim; Kim, Dukjoon

2015-12-01

We have developed a new green chemical approach for the shape-controlled synthesis of single-crystalline hematite nanocrystals in aqueous medium. FESEM, HRTEM and SAED techniques were used to determine the morphology and crystallographic orientations of each nanocrystal and its exposed facets. PXRD and HRTEM techniques revealed that the nanocrystals are single crystalline in nature; twins and stacking faults were not detected in these nanocrystals. The structural, vibrational, and electronic spectra of these nanocrystals were highly dependent on their shape. Different shaped hematite nanocrystals with distinct crystallographic planes have been synthesized under similar reaction conditions, which can be desired as a model for the purpose of properties comparison with the nanocrystals prepared under different reaction conditions. Here we investigated the photocatalytic performance of these different shaped-nanocrystals for methyl orange degradation in the presence of white light (λ > 420 nm). In this study, we found that the density of surface Fe3+ ions in particular facets was the key factor for the photocatalytic activity and was higher on the bitruncated-dodecahedron shape nanocrystals by coexposed {104}, {100} and {001} facets, attributing to higher catalytic activity. The catalytic activity of different exposed facet nanocrystals were as follows: {104} + {100} + {001} (bitruncated-dodecahedron) > {101} + {001} (bitruncated-octahedron) > {001} + {110} (nanorods) > {012} (nanocuboid) which provided the direct evidence of exposed facet-driven photocatalytic activity. The nanocrystals were easily recoverable using an external magnet and reused at least six times without significant loss of its catalytic activity.We have developed a new green chemical approach for the shape-controlled synthesis of single-crystalline hematite nanocrystals in aqueous medium. FESEM, HRTEM and SAED techniques were used to determine the morphology and crystallographic orientations of each nanocrystal and its exposed facets. PXRD and HRTEM techniques revealed that the nanocrystals are single crystalline in nature; twins and stacking faults were not detected in these nanocrystals. The structural, vibrational, and electronic spectra of these nanocrystals were highly dependent on their shape. Different shaped hematite nanocrystals with distinct crystallographic planes have been synthesized under similar reaction conditions, which can be desired as a model for the purpose of properties comparison with the nanocrystals prepared under different reaction conditions. Here we investigated the photocatalytic performance of these different shaped-nanocrystals for methyl orange degradation in the presence of white light (λ > 420 nm). In this study, we found that the density of surface Fe3+ ions in particular facets was the key factor for the photocatalytic activity and was higher on the bitruncated-dodecahedron shape nanocrystals by coexposed {104}, {100} and {001} facets, attributing to higher catalytic activity. The catalytic activity of different exposed facet nanocrystals were as follows: {104} + {100} + {001} (bitruncated-dodecahedron) > {101} + {001} (bitruncated-octahedron) > {001} + {110} (nanorods) > {012} (nanocuboid) which provided the direct evidence of exposed facet-driven photocatalytic activity. The nanocrystals were easily recoverable using an external magnet and reused at least six times without significant loss of its catalytic activity. Electronic supplementary information (ESI) available. See DOI: 10.1039/c5nr06509g

Mineralogical, crystallographic and morphological characteristics of natural kaolins from the Ivory Coast (West Africa)

NASA Astrophysics Data System (ADS)

Sei, J.; Morato, F.; Kra, G.; Staunton, S.; Quiquampoix, H.; Jumas, J. C.; Olivier-Fourcade, J.

2006-10-01

Thirteen clay samples from four deposits in the Ivory Coast (West Africa) were studied using X-ray diffraction, thermogravimetric analysis and chemical analysis. Mineralogical, crystallographic and morphological characteristics of these samples are given. Kaolinite is the principal mineral but other minerals are present in small quantities: illite, quartz, anatase and iron oxides (oxides and oxyhydroxides). The crystallographic, morphological and surface characteristics are influenced by the presence of these impurities. In particular, the presence of iron oxides was associated with reduced structural ordering and thermal stability of kaolinite and increased specific surface area. These clays could be used in the ceramics industry to make tiles and bricks, and also in agronomy as supports for chemical fertilizers or for environmental protection by immobilising potentially toxic waste products.

Different slip systems controlling crystallographic preferred orientation and intracrystalline deformation of amphibole in mylonites from the Neyriz mantle diapir, Iran

NASA Astrophysics Data System (ADS)

Elyaszadeh, Ramin; Prior, David J.; Sarkarinejad, Khalil; Mansouri, Hadiseh

2018-02-01

A deformed layered gabbro and a mylonitic gabbro sample from the marginal shear zone of the Neyriz mantle diapir in Iran were analyzed using electron backscatter diffraction (EBSD). Both samples have the common amphibole crystallographic preferred orientation (CPO) in which (100) lies perpendicular to foliation and <001> parallel to lineation. Amphibole grains in the layered gabbro sample have little internal deformation, whereas in the mylonitic gabbro sample the amphibole grains are strongly distorted and contain low angle grain boundaries. There is a subtle change in CPO as a function of grain size in the mylonitic gabbro. Coarse grains (porphyroclasts) have a (100) <001> CPO oriented with the main foliation reference frame whilst fine grains have a (100) <001> CPO oriented with the C‧ shear bands. Detailed analysis of porphyroclast distortions and subgrain boundary trace analysis suggests that hard slip systems, most particularly (110) <1-10> control intracrystalline deformation. Schmid factor analysis suggest that these slip systems are not involved in foliation formation but are linked kinematically to C‧ shear bands. It is unlikely that the slip systems that control intracrystalline deformation are important in CPO formation. We interpret that subgrain rotation recrystallization lead to grain size reduction and the elongate recrystallized grains were rotated towards the C‧ shear bands by grain boundary sliding. This rigid body rotation, possibly in combination with easy slip on (100) <001> are considered the main cause of CPO formation. Amphibole zonation patterns in the layered gabbro sample suggest that oriented growth of amphibole may have contributed to CPO.

Skeletal growth phases of the cold-water coral Lophelia pertusa shown by scanning electron microscope and electron backscatter diffraction

NASA Astrophysics Data System (ADS)

Mouchi, Vincent; Vonlanthen, Pierre; Verrecchia, Eric P.; Crowley, Quentin G.

2016-04-01

Lophelia pertusa is a cold-water coral, which may form reefs by the association of multiple coralites within which a polyp lives. Each individual polyp builds an aragonite skeleton by an initial phase of early mineralization (traditionally referred to as centres of calcification) from which aragonite fibres grow in thickening deposits. The skeleton wall features successive optically opaque and translucent bands previously attributed to different regimes of growth as either uniform in crystal orientation (translucent bands) or with a chaotic organization (opaque bands). The processes involved in any organizational changes are still unknown. Microlayers in the coral wall, which represent separate periods of skeletal growth, have been recently identified and described. These growth patterns are readily visible under scanning electron microscope (SEM) after etching in dilute formic acid, but they do not necessarily form continuously visible structures. Here we present high quality SEM images and electron backscatter diffraction (EBSD) maps to study aragonite fibre orientation across the wall of L. pertusa. Both microlayers and opaque and translucent bands are compared to the crystallographic orientation of the aragonite fibres. EBSD maps and SEM images indicate that aragonite fibres do not exhibit a chaotic orientation, even in opaque bands. The absence of continuity of microlayers is partially explained by an association of multiple crystallographic preferred orientations of aragonite fibres. In the case of L. pertusa, careful textural characterisation is necessary prior to elemental or isotope analysis in order to select a skeletal transect representing a linear and continuous time period.

Exploring the Electronic Structure and Chemical Homogeneity of Individual Bi2Te3 Nanowires by Nano-Angle-Resolved Photoemission Spectroscopy.

PubMed

Krieg, Janina; Chen, Chaoyu; Avila, José; Zhang, Zeying; Sigle, Wilfried; Zhang, Hongbin; Trautmann, Christina; Asensio, Maria Carmen; Toimil-Molares, Maria Eugenia

2016-07-13

Due to their high surface-to-volume ratio, cylindrical Bi2Te3 nanowires are employed as model systems to investigate the chemistry and the unique conductive surface states of topological insulator nanomaterials. We report on nanoangle-resolved photoemission spectroscopy (nano-ARPES) characterization of individual cylindrical Bi2Te3 nanowires with a diameter of 100 nm. The nanowires are synthesized by electrochemical deposition inside channels of ion-track etched polymer membranes. Core level spectra recorded with submicron resolution indicate a homogeneous chemical composition along individual nanowires, while nano-ARPES intensity maps reveal the valence band structure at the single nanowire level. First-principles electronic structure calculations for chosen crystallographic orientations are in good agreement with those revealed by nano-ARPES. The successful application of nano-ARPES on single one-dimensional nanostructures constitutes a new avenue to achieve a better understanding of the electronic structure of topological insulator nanomaterials.

MWCNT-MnFe2O4 nanocomposite for efficient hyperthermia applications

NASA Astrophysics Data System (ADS)

Seal, Papori; Hazarika, Monalisa; Paul, Nibedita; Borah, J. P.

2018-04-01

In this work we present synthesis of multi-walled carbon nanotube (MWCNT)-Manganese ferrite (MnFe2O4) nanocomposite and its probable application in hyperthermia. MnFe2O4 nanoparticles were synthesized by co-precipitation method. X ray diffractogram (XRD) confirms the formation of cubic phase of MnFe2O4 with preferred crystallographic orientation along (311) plane. High resolution electron microscope (HRTEM) image of the composites confirms the presence of MnFe2O4 spherical nanoparticles on the surface of CNT which are bound strongly to the surface. MWCNT-MnFe2O4 nanocomposite were prepared after acid functionalization of MWCNT. Vibrational features of the synthesized samples were confirmed through Fourier transformed infra-red spectroscopy (FTIR). FTIR spectra of acid functionalized MWCNT shows a peak positioned at ˜1620cm-1 which corresponds to C=O functional group of carboxylic acid. Prepared MnFe2O4 nanoparticles and MWCNT-MnFe2O4 nanocomposites were subjected to hyperthermia studies.

Effect of Zn and Te beam intensity upon the film quality of ZnTe layers on severely lattice mismatched sapphire substrates by molecular beam epitaxy

NASA Astrophysics Data System (ADS)

Nakasu, Taizo; Sun, W.; Kobayashi, M.; Asahi, T.

2017-06-01

Zinc telluride layers were grown on highly-lattice-mismatched sapphire substrates by molecular beam epitaxy, and their crystallographic properties were studied by means of X-ray diffraction pole figures. The crystal quality of the ZnTe thin film was further studied by scanning electron microscopy, X-ray rocking curves and low-temperature photoluminescence measurements. These methods show that high-crystallinity (111)-oriented single domain ZnTe layers with the flat surface and good optical properties are realized when the beam intensity ratio of Zn and Te beams is adjusted. The migration of Zn and Te was inhibited by excess surface material and cracks were appeared. In particular, excess Te inhibited the formation of a high-crystallinity ZnTe film. The optical properties of the ZnTe layer revealed that the exciton-related features were dominant, and therefore the film quality was reasonably high even though the lattice constants and the crystal structures were severely mismatched.

Salt-enhanced chemical weathering of building materials and bacterial mineralization of calcium carbonate as a treatment

NASA Astrophysics Data System (ADS)

Schiro, M.; Ruiz-Agudo, E.; Jroundi, F.; Gonzalez-Muñoz, M. T.; Rodriguez-Navarro, C.

2012-04-01

Salt weathering is an important mechanism contributing to the degradation and loss of stone building materials. In addition to the physical weathering resulting from crystallization pressure, the presence of salts in solution greatly enhances the chemical weathering potential of pore waters. Flow through experiments quantify the dissolution rates of calcite and quartz grains (63-125 micrometer diameter) when subjected to 1.0 ionic strength solutions of MgSO4, MgCl, Na2SO4 or NaCl. Results indicate that the identity of the cation is the primary control over the dissolution rate of both calcite and quartz substrates, with salt-enhanced dissolution occurring most rapidly in Mg2+ bearing solutions. It has been observed that weathering rates of rocks in nature, as well as building stones, are slowed down by naturally occurring or artificially produced patinas. These tend to be bacterially produced, durable mineralized coatings that lend some degree of protection to the underlying stone surface [1]. Our research shows that bacterially produced carbonate coatings can be quite effective at reducing chemical weathering of stone by soluble salts. The calcite-producing-bacteria used in this study were isolated from stone monuments in Granada, Spain [2] and cultivated in an organic-rich culture medium on a variety of artificial and natural substrates (including limestone, marble, sandstone, quartz, calcite single crystals, glass cover-slips, and sintered porous glass). Scanning electron microscopy (FESEM) was used to image bacterial calcite growth and biofilm formation. In-situ atomic force microscopy (AFM) enabled calculation of dissolution rates of untreated and bacterially treated surfaces. 2D-XRD showed the mineralogy and crystallographic orientation of bacterial calcium carbonate. Results indicate that bacterially produced calcite crystals form a coherent, mechanically resistant surface layer in perfect crystallographic continuity with the calcite substrate (self-epitaxy). These calcite biominerals are more resistant to chemical weathering by salt-enhanced dissolution, apparently due to the incorporation of organics (bacterial exopolymeric substances, EPS). Conversely, on silicate substrates, non-oriented vaterite forms, leading to limited protection. These preliminary results indicate that bacterial treatments have a significant potential to protect the stone built cultural heritage. [1] De Muynck et al. (2010) Ecol. Eng. 36, 118-136. [2] Jimenez-Lopez et al. (2007) Chemosphere 68, 1929-1936.

Electronic and mechanical properties of graphene-germanium interfaces grown by chemical vapor deposition

DOE PAGES

Kiraly, Brian T.; Jacobberger, Robert M.; Mannix, Andrew J.; ...

2015-10-27

Epitaxially oriented wafer-scale graphene grown directly on semiconducting Ge substrates is of high interest for both fundamental science and electronic device applications. To date, however, this material system remains relatively unexplored structurally and electronically, particularly at the atomic scale. To further understand the nature of the interface between graphene and Ge, we utilize ultrahigh vacuum scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS) along with Raman and X-ray photoelectron spectroscopy to probe interfacial atomic structure and chemistry. STS reveals significant differences in electronic interactions between graphene and Ge(110)/Ge(111), which is consistent with a model of stronger interaction on Ge(110)more » leading to epitaxial growth. Raman spectra indicate that the graphene is considerably strained after growth, with more point-to-point variation on Ge(111). Furthermore, this native strain influences the atomic structure of the interface by inducing metastable and previously unobserved Ge surface reconstructions following annealing. These nonequilibrium reconstructions cover >90% of the surface and, in turn, modify both the electronic and mechanical properties of the graphene overlayer. Finally, graphene on Ge(001) represents the extreme strain case, where graphene drives the reorganization of the Ge surface into [107] facets. From this study, it is clear that the interaction between graphene and the underlying Ge is not only dependent on the substrate crystallographic orientation, but is also tunable and strongly related to the atomic reconfiguration of the graphene–Ge interface.« less

Non-destructive mapping of grain orientations in 3D by laboratory X-ray microscopy

PubMed Central

McDonald, S. A.; Reischig, P.; Holzner, C.; Lauridsen, E. M.; Withers, P. J.; Merkle, A. P.; Feser, M.

2015-01-01

The ability to characterise crystallographic microstructure, non-destructively and in three-dimensions, is a powerful tool for understanding many aspects related to damage and deformation mechanisms in polycrystalline materials. To this end, the technique of X-ray diffraction contrast tomography (DCT) using monochromatic synchrotron and polychromatic laboratory X-ray sources has been shown to be capable of mapping crystal grains and their orientations non-destructively in 3D. Here we describe a novel laboratory-based X-ray DCT modality (LabDCT), enabling the wider accessibility of the DCT technique for routine use and in-depth studies of, for example, temporal changes in crystallographic grain structure non-destructively over time through ‘4D’ in situ time-lapse studies. The capability of the technique is demonstrated by studying a titanium alloy (Ti-β21S) sample. In the current implementation the smallest grains that can be reliably detected are around 40 μm. The individual grain locations and orientations are reconstructed using the LabDCT method and the results are validated against independent measurements from phase contrast tomography and electron backscatter diffraction respectively. Application of the technique promises to provide important insights related to the roles of recrystallization and grain growth on materials properties as well as supporting 3D polycrystalline modelling of materials performance. PMID:26494523

Long-range crystalline order in spicules from the calcareous sponge Paraleucilla magna (Porifera, Calcarea).

PubMed

Rossi, Andre L; Campos, Andrea P C; Barroso, Madalena M S; Klautau, Michelle; Archanjo, Bráulio S; Borojevic, Radovan; Farina, Marcos; Werckmann, Jacques

2014-09-01

We investigated the ultrastructure and crystallographic orientation of spicules from the calcareous sponge Paraleucilla magna (subclass Calcaronea) by transmission and scanning electron microscopy using two different methods of sample preparation: ultramicrotomy and focused ion beam (FIB). It was found that the unpaired actine from the spicules was oriented in the [211] zone axis. The plane that contains the unpaired actine and divides symmetrically the paired actines is the (-120). This plane is a mirror plane of the hexagonal lattice system. All the spicule types analyzed presented the same crystallographic orientation. Electron nanodiffraction maps from 4μm×4μm regions prepared by FIB showed disorientation of <2° between diffraction patterns obtained from neighbor regions, indicating the presence of a unique, highly aligned calcite crystalline phase. Among the eight FIB sections obtained, four presented high pore density. In one section perpendicular to the actine axis pores were observed only in the center of the spicule aligned in a circular pattern and surrounded by a faint circular contour with a larger radius. The presence of amorphous carbon representative of organic molecules detected by electron energy loss spectroscopy was correlated neither with porosity nor with specific lattice planes. Copyright © 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Non-destructive mapping of grain orientations in 3D by laboratory X-ray microscopy

NASA Astrophysics Data System (ADS)

McDonald, S. A.; Reischig, P.; Holzner, C.; Lauridsen, E. M.; Withers, P. J.; Merkle, A. P.; Feser, M.

2015-10-01

The ability to characterise crystallographic microstructure, non-destructively and in three-dimensions, is a powerful tool for understanding many aspects related to damage and deformation mechanisms in polycrystalline materials. To this end, the technique of X-ray diffraction contrast tomography (DCT) using monochromatic synchrotron and polychromatic laboratory X-ray sources has been shown to be capable of mapping crystal grains and their orientations non-destructively in 3D. Here we describe a novel laboratory-based X-ray DCT modality (LabDCT), enabling the wider accessibility of the DCT technique for routine use and in-depth studies of, for example, temporal changes in crystallographic grain structure non-destructively over time through ‘4D’ in situ time-lapse studies. The capability of the technique is demonstrated by studying a titanium alloy (Ti-β21S) sample. In the current implementation the smallest grains that can be reliably detected are around 40 μm. The individual grain locations and orientations are reconstructed using the LabDCT method and the results are validated against independent measurements from phase contrast tomography and electron backscatter diffraction respectively. Application of the technique promises to provide important insights related to the roles of recrystallization and grain growth on materials properties as well as supporting 3D polycrystalline modelling of materials performance.

Non-destructive mapping of grain orientations in 3D by laboratory X-ray microscopy.

PubMed

McDonald, S A; Reischig, P; Holzner, C; Lauridsen, E M; Withers, P J; Merkle, A P; Feser, M

2015-10-23

The ability to characterise crystallographic microstructure, non-destructively and in three-dimensions, is a powerful tool for understanding many aspects related to damage and deformation mechanisms in polycrystalline materials. To this end, the technique of X-ray diffraction contrast tomography (DCT) using monochromatic synchrotron and polychromatic laboratory X-ray sources has been shown to be capable of mapping crystal grains and their orientations non-destructively in 3D. Here we describe a novel laboratory-based X-ray DCT modality (LabDCT), enabling the wider accessibility of the DCT technique for routine use and in-depth studies of, for example, temporal changes in crystallographic grain structure non-destructively over time through '4D' in situ time-lapse studies. The capability of the technique is demonstrated by studying a titanium alloy (Ti-β21S) sample. In the current implementation the smallest grains that can be reliably detected are around 40 μm. The individual grain locations and orientations are reconstructed using the LabDCT method and the results are validated against independent measurements from phase contrast tomography and electron backscatter diffraction respectively. Application of the technique promises to provide important insights related to the roles of recrystallization and grain growth on materials properties as well as supporting 3D polycrystalline modelling of materials performance.

Crystallography of Alumina-YAG-Eutectic

NASA Technical Reports Server (NTRS)

Farmer, Serene C.; Sayir, Ali; Dickerson, Robert M.; Matson, Lawrence E.

2000-01-01

Multiple descriptions of the alumina-YAG eutectic crystallography appear in the ceramic literature. The orientation between two phases in a eutectic system has direct impact on residual stress, morphology, microstructural stability, and high temperature mechanical properties. A study to demonstrate that the different crystallographic relationships can be correlated with different growth constraints was undertaken. Fibers produced by Laser-Heated Float Zone (LHFZ) and Edge-defined Film-fed Growth (EFG) were examined. A map of the orientation relationship between Al2O3 and Y3Al5O12 and their relationship to the fiber growth axis as a function of pull rate are presented. Regions in which a single orientation predominates are identified.

Atomically Resolved STM Characterization of the 3-D Dirac Semimetal Cd3As2

NASA Astrophysics Data System (ADS)

Butler, Christopher; Tseng, Yi; Hsing, Cheng-Rong; Wu, Yu-Mi; Sankar, Raman; Wang, Mei-Fang; Wei, Ching-Ming; Chou, Fang-Cheng; Lin, Minn-Tsong

Dirac semimetals such as Cd3As2 are a recently discovered class of materials which host three-dimensional linear dispersion around point-like band crossings in the bulk Brillouin zone, and hence represent three-dimensional analogues of graphene. This electronic phase is enabled by specific crystal symmetries: In the case of Cd3As2, a C4 rotational symmetry associated with its peculiar corkscrew arrangement of systematic Cd vacancies. Although this arrangement underpins the current crystallographic understanding of Cd3As2, and all its theoretical implications, it is strangely absent in surface microscopic investigations reported previously. Here we use a combined approach of scanning tunneling microscopy and ab initio calculations to show that the currently held crystallographic model of Cd3As2 is indeed predictive of a periodic zig-zag superstructure at the (112) surface, which we observe in scanning tunneling microscopy images. This helps to reconcile the current state of microscopic surface observations with the prevailing crystallographic and theoretical models.

Transformation twinning of Ni-Mn-Ga characterized with temperature-controlled atomic force microscopy.

PubMed

Reinhold, Matthew; Watson, Chad; Knowlton, William B; Müllner, Peter

2010-06-01

The magnetomechanical properties of ferromagnetic shape memory alloy Ni-Mn-Ga single crystals depend strongly on the twin microstructure, which can be modified through thermomagnetomechanical training. Atomic force microscopy (AFM) and magnetic force microscopy (MFM) were used to characterize the evolution of twin microstructures during thermomechanical training of a Ni-Mn-Ga single crystal. Experiments were performed in the martensite phase at 25 degrees C and in the austenite phase at 55 degrees C. Two distinct twinning surface reliefs were observed at room temperature. At elevated temperature (55 degrees C), the surface relief of one twinning mode disappeared while the other relief remained unchanged. When cooled back to 25 degrees C, the twin surface relief recovered. The relief persisting at elevated temperature specifies the positions of twin boundaries that were present when the sample was polished prior to surface characterization. AFM and MFM following thermomechanical treatment provide a nondestructive method to identify the crystallographic orientation of each twin and of each twin boundary plane. Temperature dependent AFM and MFM experiments reveal the twinning history thereby establishing the technique as a unique predictive tool for revealing the path of the martensitic and reverse transformations of magnetic shape memory alloys.

Transformation twinning of Ni–Mn–Ga characterized with temperature-controlled atomic force microscopy

PubMed Central

Reinhold, Matthew; Watson, Chad; Knowlton, William B.; Müllner, Peter

2010-01-01

The magnetomechanical properties of ferromagnetic shape memory alloy Ni–Mn–Ga single crystals depend strongly on the twin microstructure, which can be modified through thermomagnetomechanical training. Atomic force microscopy (AFM) and magnetic force microscopy (MFM) were used to characterize the evolution of twin microstructures during thermomechanical training of a Ni–Mn–Ga single crystal. Experiments were performed in the martensite phase at 25 °C and in the austenite phase at 55 °C. Two distinct twinning surface reliefs were observed at room temperature. At elevated temperature (55 °C), the surface relief of one twinning mode disappeared while the other relief remained unchanged. When cooled back to 25 °C, the twin surface relief recovered. The relief persisting at elevated temperature specifies the positions of twin boundaries that were present when the sample was polished prior to surface characterization. AFM and MFM following thermomechanical treatment provide a nondestructive method to identify the crystallographic orientation of each twin and of each twin boundary plane. Temperature dependent AFM and MFM experiments reveal the twinning history thereby establishing the technique as a unique predictive tool for revealing the path of the martensitic and reverse transformations of magnetic shape memory alloys. PMID:20589105

Development and Processing Improvement of Aerospace Aluminum Alloys

NASA Technical Reports Server (NTRS)

Lisagor, W. Barry; Bales, Thomas T.

2007-01-01

This final report, in multiple presentation format, describes a comprehensive multi-tasked contract study to improve the overall property response of selected aerospace alloys, explore further a newly-developed and registered alloy, and correlate the processing, metallurgical structure, and subsequent properties achieved with particular emphasis on the crystallographic orientation texture developed. Modifications to plate processing, specifically hot rolling practices, were evaluated for Al-Li alloys 2195 and 2297, for the recently registered Al-Cu-Ag alloy, 2139, and for the Al-Zn-Mg-Cu alloy, 7050. For all of the alloys evaluated, the processing modifications resulted in significant improvements in mechanical properties. Analyses also resulted in an enhanced understanding of the correlation of processing, crystallographic texture, and mechanical properties.

Crystallographic analysis of the solid-state dewetting of polycrystalline gold film using automated indexing in a transmission electron microscope

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

Jang, S. A.; Lee, H. J.; Oh, Y. J., E-mail: yjoh@hanbat.ac.kr

We analyzed the effect of crystallographic anisotropy on the morphological evolution of a 12-nm-thick gold film during solid-state dewetting at high temperatures using automated indexing tool in a transmission electron microscopy. Dewetting initiated at grain-boundary triple junctions adjacent to large grains resulting from abnormal grain growth driven by (111) texture development. Voids at the junctions developed shapes with faceted edges bounded by low-index crystal planes. The kinetic mobility of the edges varied with the crystal orientation normal to the edges, with a predominance of specific edges with the slowest retraction rates as the annealing time was increased.

A crystallographic model for the tensile and fatigue response for Rene N4 at 982 C

NASA Technical Reports Server (NTRS)

Sheh, M. Y.; Stouffer, D. C.

1990-01-01

An anisotropic constitutive model based on crystallographic slip theory was formulated for nickel-base single-crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the existence of back stress in single crystals. The results showed that the back stress effect of reverse inelastic flow on the unloading stress is orientation-dependent, and a back stress state variable in the inelastic flow equation is necessary for predicting inelastic behavior. Model correlations and predictions of experimental data are presented for the single crystal superalloy Rene N4 at 982 C.

Anisotropic constitutive modeling for nickel base single crystal superalloys using a crystallographic approach

NASA Technical Reports Server (NTRS)

Stouffer, D. C.; Sheh, M. Y.

1988-01-01

A micromechanical model based on crystallographic slip theory was formulated for nickel-base single crystal superalloys. The current equations include both drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments have been conducted to evaluate the effect of back stress in single crystals. The results showed that (1) the back stress is orientation dependent; and (2) the back stress state variable in the inelastic flow equation is necessary for predicting anelastic behavior of the material. The model also demonstrated improved fatigue predictive capability. Model predictions and experimental data are presented for single crystal superalloy Rene N4 at 982 C.

Effect of Process Variables on the Grain Size and Crystallographic Texture of Hot-Dip Galvanized Coatings

NASA Astrophysics Data System (ADS)

Kaboli, Shirin; McDermid, Joseph R.

2014-08-01

A galvanizing simulator was used to determine the effect of galvanizing bath antimony (Sb) content, substrate surface roughness, and cooling rate on the microstructural development of metallic zinc coatings. Substrate surface roughness was varied through the use of relatively rough hot-rolled and relatively smooth bright-rolled steels, cooling rates were varied from 0.1 to 10 K/s, and bulk bath Sb levels were varied from 0 to 0.1 wt pct. In general, it was found that increasing bath Sb content resulted in coatings with a larger grain size and strongly promoted the development of coatings with the close-packed {0002} basal plane parallel to the substrate surface. Increasing substrate surface roughness tended to decrease the coating grain size and promoted a more random coating crystallographic texture, except in the case of the highest Sb content bath (0.1 wt pct Sb), where substrate roughness had no significant effect on grain size except at higher cooling rates (10 K/s). Increased cooling rates tended to decrease the coating grain size and promote the {0002} basal orientation. Calculations showed that increasing the bath Sb content from 0 to 0.1 wt pct Sb increased the dendrite tip growth velocity from 0.06 to 0.11 cm/s by decreasing the solid-liquid interface surface energy from 0.77 to 0.45 J/m2. Increased dendrite tip velocity only partially explains the formation of larger zinc grains at higher Sb levels. It was also found that the classic nucleation theory cannot completely explain the present experimental observations, particularly the effect of increasing the bath Sb, where the classical theory predicts increased nucleation and a finer grain size. In this case, the "poisoning" theory of nucleation sites by segregated Sb may provide a partial explanation. However, any analysis is greatly hampered by the lack of fundamental thermodynamic information such as partition coefficients and surface energies and by a lack of fundamental structural studies. Overall, it was concluded that the fundamental mechanisms behind the microstructural development of solidified metallic zinc coatings have yet to be completely elucidated and require further investigation.

Three-dimensional kinetic Monte Carlo simulations of cubic transition metal nitride thin film growth

NASA Astrophysics Data System (ADS)

Nita, F.; Mastail, C.; Abadias, G.

2016-02-01

A three-dimensional kinetic Monte Carlo (KMC) model has been developed and used to simulate the microstructure and growth morphology of cubic transition metal nitride (TMN) thin films deposited by reactive magnetron sputtering. Results are presented for the case of stoichiometric TiN, chosen as a representative TMN prototype. The model is based on a NaCl-type rigid lattice and includes deposition and diffusion events for both N and Ti species. It is capable of reproducing voids and overhangs, as well as surface faceting. Simulations were carried out assuming a uniform flux of incoming particles approaching the surface at normal incidence. The ballistic deposition model is parametrized with an interaction parameter r0 that mimics the capture distance at which incoming particles may stick on the surface, equivalently to a surface trapping mechanism. Two diffusion models are implemented, based on the different ways to compute the site-dependent activation energy for hopping atoms. The influence of temperature (300-500 K), deposition flux (0.1-100 monolayers/s), and interaction parameter r0 (1.5-6.0 Å) on the obtained growth morphology are presented. Microstructures ranging from highly porous, [001]-oriented straight columns with smooth top surface to rough columns emerging with different crystallographic facets are reproduced, depending on kinetic restrictions, deposited energy (seemingly captured by r0), and shadowing effect. The development of facets is a direct consequence of the diffusion model which includes an intrinsic (minimum energy-based) diffusion anisotropy, although no crystallographic diffusion anisotropy was explicitly taken into account at this stage. The time-dependent morphological evolution is analyzed quantitatively to extract the growth exponent β and roughness exponent α , as indicators of kinetic roughening behavior. For dense TiN films, values of α ≈0.7 and β =0.24 are obtained in good agreement with existing experimental data. At this stage a single lattice is considered but the KMC model will be extended further to address more complex mechanisms, such as anisotropic surface diffusion and grain boundary migration at the origin of the competitive columnar growth observed in polycrystalline TiN-based films.

Effect of Thermomechanical Processing and Crystallographic Orientation on the Corrosion Behavior of API 5L X70 Pipeline Steel

NASA Astrophysics Data System (ADS)

Ohaeri, Enyinnaya; Omale, Joseph; Eduok, Ubong; Szpunar, Jerzy

2018-04-01

This work presents the electrochemical response of X70 pipeline steel substrates thermomechanically processed at different conditions. The WE sample was hot rolled at a temperature range of 850 °C to 805 °C and cooled at a rate of 42.75 °C/s. Another sample WD was hot rolled from 880 °C to 815 °C and cooled at a faster rate of 51.5 °C/s. Corrosion tests were conducted electrochemically by potentiodynamic polarization in hydrogen-charged and non-hydrogen-charged environments. A lower corrosion rate was measured with hydrogen charging due to the rapid formation of corrosion product film on pipeline substrate, but WE specimen emerged as the most susceptible to corrosion with and without hydrogen charging. Variations in thermomechanical rolling conditions influenced grain orientation, protective film properties, corrosion, and cracking behavior on both specimens. Cracks were seen in both specimens after hydrogen charging, but specimen WE experienced a more intense deterioration of protective corrosion product film and subsequent cracking. A large part of specimen WD retained its protective corrosion product film after the polarization test, and sites where spalling occurred resulted in pitting with less cracking. Despite weak crystallographic texture noticed in both specimens, WD showed a higher intensity of corrosion-resistant 111||ND-oriented grains, while WE showed a more random distribution of 111||ND-, 011||ND-, and 001||ND-oriented grains with a lower intensity.

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

Cao, Hongnan; Pauff, James M.; Hille, Russ

Xanthine oxidase is a molybdenum-containing enzyme catalyzing the hydroxylation of a sp{sup 2}-hybridized carbon in a broad range of aromatic heterocycles and aldehydes. Crystal structures of the bovine enzyme in complex with the physiological substrate hypoxanthine at 1.8 {angstrom} resolution and the chemotherapeutic agent 6-mercaptopurine at 2.6 {angstrom} resolution have been determined, showing in each case two alternate orientations of substrate in the two active sites of the crystallographic asymmetric unit. One orientation is such that it is expected to yield hydroxylation at C-2 of substrate, yielding xanthine. The other suggests hydroxylation at C-8 to give 6,8-dihydroxypurine, a putative productmore » not previously thought to be generated by the enzyme. Kinetic experiments demonstrate that >98% of hypoxanthine is hydroxylated at C-2 rather than C-8, indicating that the second crystallographically observed orientation is significantly less catalytically effective than the former. Theoretical calculations suggest that enzyme selectivity for the C-2 over C-8 of hypoxanthine is largely due to differences in the intrinsic reactivity of the two sites. For the orientation of hypoxanthine with C-2 proximal to the molybdenum center, the disposition of substrate in the active site is such that Arg880 and Glu802, previous shown to be catalytically important for the conversion of xanthine to uric acid, play similar roles in hydroxylation at C-2 as at C-8. Contrary to the literature, we find that 6,8-dihydroxypurine is effectively converted to uric acid by xanthine oxidase.« less

Effect of Thermomechanical Processing and Crystallographic Orientation on the Corrosion Behavior of API 5L X70 Pipeline Steel

NASA Astrophysics Data System (ADS)

Ohaeri, Enyinnaya; Omale, Joseph; Eduok, Ubong; Szpunar, Jerzy

2018-06-01

This work presents the electrochemical response of X70 pipeline steel substrates thermomechanically processed at different conditions. The WE sample was hot rolled at a temperature range of 850 °C to 805 °C and cooled at a rate of 42.75 °C/s. Another sample WD was hot rolled from 880 °C to 815 °C and cooled at a faster rate of 51.5 °C/s. Corrosion tests were conducted electrochemically by potentiodynamic polarization in hydrogen-charged and non-hydrogen-charged environments. A lower corrosion rate was measured with hydrogen charging due to the rapid formation of corrosion product film on pipeline substrate, but WE specimen emerged as the most susceptible to corrosion with and without hydrogen charging. Variations in thermomechanical rolling conditions influenced grain orientation, protective film properties, corrosion, and cracking behavior on both specimens. Cracks were seen in both specimens after hydrogen charging, but specimen WE experienced a more intense deterioration of protective corrosion product film and subsequent cracking. A large part of specimen WD retained its protective corrosion product film after the polarization test, and sites where spalling occurred resulted in pitting with less cracking. Despite weak crystallographic texture noticed in both specimens, WD showed a higher intensity of corrosion-resistant 111|| ND-oriented grains, while WE showed a more random distribution of 111|| ND-, 011|| ND-, and 001|| ND-oriented grains with a lower intensity.

Orientational Glass Formation in Substituted Hybrid Perovskites

DOE PAGES

Mozur, Eve M.; Maughan, Annalise E.; Cheng, Yongqiang; ...

2017-11-07

Hybrid organic-inorganic perovskites have gained notoriety in the photovoltaic community for their composition-tunable band gaps and long-lived electronic excited states, which are known to be related to the crystalline phase. While indirect evidence suggests that coupling between polar organic cations affects the phase behavior, it remains unclear how the coupling manifests in hybrid perovskites such as methylammonium lead halides (CH 3NH 3PbX 3). Here, we present crystallographic and spectroscopic data for the series (CH 3NH 3) 1-xCs xPbBr 3. CH 3NH 3PbBr 3 behaves as a plastic crystal in the high temperature cubic phase, and substitution of CH 3NH 3more » + with Cs + leads to the formation of an orientational glass. While the organic molecule exhibits slow, glassy reorientational dynamics, the inorganic framework continues to undergo crystallographic phase transitions. These crystallographic transitions occur in the absence of thermodynamic signatures in the specific heat, which suggests that the phase transitions result from underlying instabilities intrinsic to the inorganic lattice. However, these transitions are not decoupled from the reorientations of the organic molecule, as indicated by inelastic and quasielastic neutron scattering. Observation of a reentrant phase transition in (CH 3NH 3) 0.8Cs 0.2PbBr 3 permits the resolution of these complex behaviors within the context of strain mediated interactions. Lastly, together, these results provide critical insight into the coupled phase behavior and dynamics in hybrid perovskites.« less

Location-Control of Large Si Grains by Dual-Beam Excimer-Laser and Thick Oxide Portion

NASA Astrophysics Data System (ADS)

Ishihara, Ryoichi; Burtsev, Artyom; Alkemade, Paul F. A.

2000-07-01

An array of large Si grains was placed at a predetermined position by dual excimer-laser irradiation of a multi-layer structure of silicon (Si), silicon dioxide (SiO2) with an array of bumps and metal on a glass substrate. We have investigated the effects of irradiating energy density and the topology of the structure on the grain size and crystallographic structure by scanning electron microscopy (SEM) and electron back-scattering pattern (EBSP) analysis. In the low-energy-density regime, numerous small grains and petal shaped grains formed on top of the SiO2 bumps. The number of small grains on the bumps decreased with increasing irradiating energy density. At sufficiently high energy densities, one single Si grain as large as 3.5 μm was positioned at the center of the bumps. Although most of the area of the large Si grain has a single crystallographic orientation, twins and low-angle grain boundaries are often formed at the periphery of the grain. There was no preferred crystallographic orientation in the center of the location-controlled Si grain. Numerical analysis of the temperature profile showed that a temperature drop occurs at the center of the bump, during and immediately after laser irradiation. The diameter of the location-controlled Si grain increased with total thickness of the intermediate SiO2 layer, and took the maximum value of 6.2 μm.

A micro-kinematic framework for vorticity analysis in polyphase shear zones using integrated field, microstructural and crystallographic orientation-dispersion methods

NASA Astrophysics Data System (ADS)

Kruckenberg, S. C.; Michels, Z. D.; Parsons, M. M.

2017-12-01

We present results from integrated field, microstructural and textural analysis in the Burlington mylonite zone (BMZ) of eastern Massachusetts to establish a unified micro-kinematic framework for vorticity analysis in polyphase shear zones. Specifically, we define the vorticity-normal surface based on lattice-scale rotation axes calculated from electron backscatter diffraction data using orientation statistics. In doing so, we objectively identify a suitable reference frame for rigid grain methods of vorticity analysis that can be used in concert with textural studies to constrain field- to plate-scale deformation geometries without assumptions that may bias tectonic interpretations, such as relationships between kinematic axes and fabric forming elements or the nature of the deforming zone (e.g., monoclinic vs. triclinic shear zones). Rocks within the BMZ comprise a heterogeneous mix of quartzofeldspathic ± hornblende-bearing mylonitic gneisses and quartzites. Vorticity axes inferred from lattice rotations lie within the plane of mylonitic foliation perpendicular to lineation - a pattern consistent with monoclinic deformation geometries involving simple shear and/or wrench-dominated transpression. The kinematic vorticity number (Wk) is calculated using Rigid Grain Net analysis and ranges from 0.25-0.55, indicating dominant general shear. Using the calculated Wk values and the dominant geographic fabric orientation, we constrain the angle of paleotectonic convergence between the Nashoba and Avalon terranes to 56-75º with the convergence vector trending 142-160° and plunging 3-10°. Application of the quartz recrystallized grain size piezometer suggests differential stresses in the BMZ mylonites ranging from 44 to 92 MPa; quartz CPO patterns are consistent with deformation at greenschist- to amphibolite-facies conditions. We conclude that crustal strain localization in the BMZ involved a combination of pure and simple shear in a sinistral reverse transpressional shear zone formed at or near the brittle-ductile transition under relatively high stress conditions. Moreover, we demonstrate the utility of combined crystallographic and rigid grain methods of vorticity analysis for deducing deformation geometries, kinematics, and tectonic histories in polyphase shear zones.

Plasma assisted synthesis of vanadium pentoxide nanoplates

NASA Astrophysics Data System (ADS)

Singh, Megha; Sharma, Rabindar Kumar; Kumar, Prabhat; Reddy, G. B.

2015-08-01

In this work, we report the growth of α-V2O5 (orthorhombic) nanoplates on glass substrate using plasma assisted sublimation process (PASP) and Nickel as catalyst. 100 nm thick film of Ni is deposited over glass substrate by thermal evaporation process. Vanadium oxide nanoplates have been deposited treating vanadium metal foil under high vacuum conditions with oxygen plasma. Vanadium foil is kept at fixed temperature growth of nanoplates of V2O5 to take place. Samples grown have been studied using XPS, XRD and HRTEM to confirm the growth of α-phase of V2O5, which revealed pure single crystal of α- V2O5 in orthorhombic crystallographic plane. Surface morphological studies using SEM and TEM show nanostructured thin film in form of plates. Uniform, vertically aligned randomly oriented nanoplates of V2O5 have been deposited.

Single molecule imaging of RNA polymerase II using atomic force microscopy

NASA Astrophysics Data System (ADS)

Rhodin, Thor; Fu, Jianhua; Umemura, Kazuo; Gad, Mohammed; Jarvis, Suzi; Ishikawa, Mitsuru

2003-03-01

An atomic force microscopy (AFM) study of the shape, orientation and surface topology of RNA polymerase II supported on silanized freshly cleaved mica was made. The overall aim is to define the molecular topology of RNA polymerase II in appropriate fluids to help clarify the relationship of conformational features to biofunctionality. A Nanoscope III atomic force microscope was used in the tapping mode with oxide-sharpened (8-10 nm) Si 3N 4 probes in aqueous zinc chloride buffer. The main structural features observed by AFM were compared to those derived from electron-density plots based on X-ray crystallographic studies. The conformational features included a bilobal silhouette with an inverted umbrella-shaped crater connected to a reaction site. These studies provide a starting point for constructing a 3D-AFM profiling analysis of proteins such as RNA polymerase complexes.

Transverse Mode Multi-Resonant Single Crystal Transducer

NASA Technical Reports Server (NTRS)

Snook, Kevin A. (Inventor); Liang, Yu (Inventor); Luo, Jun (Inventor); Hackenberger, Wesley S. (Inventor); Sahul, Raffi (Inventor)

2015-01-01

A transducer is disclosed that includes a multiply resonant composite, the composite having a resonator bar of a piezoelectric single crystal configured in a d(sub 32) transverse length-extensional resonance mode having a crystallographic orientation set such that the thickness axis is in the (110) family and resonance direction is the (001) family.

Controlling the shape of LiCoPO4 nanocrystals by supercritical fluid process for enhanced energy storage properties

PubMed Central

Truong, Quang Duc; Devaraju, Murukanahally Kempaiah; Ganbe, Yoshiyuki; Tomai, Takaaki; Honma, Itaru

2014-01-01

Lithium-ion batteries offer promising opportunities for novel energy storage systems and future application in hybrid electric vehicles or electric vehicles. Cathode materials with high energy density are required for practical application. Herein, high-voltage LiCoPO4 cathode materials with different shapes and well-developed facets such as nanorods and nanoplates with exposed {010} facets have been synthesized by a one-pot supercritical fluid (SCF) processing. The effect of different amines and their roles on the morphology-control has been investigated in detail. It was found that amine having long alkyl chain such as hexamethylenediamine played important roles to manipulate the shape of the nanocrystals by selective adsorption on the specific {010} facets. More importantly, the nanorods and nanoplates showed better electrochemical performance than that of nanoparticles which was attributed to their unique crystallographic orientation with short Li ion diffusion path. The present study emphasizes the importance of crystallographic orientation in improving the electrochemical performance of the high voltage LiCoPO4 cathode materials for Li-ion batteries. PMID:24496051

Effects of Cooling Conditions on Tensile and Charpy Impact Properties of API X80 Linepipe Steels

NASA Astrophysics Data System (ADS)

Han, Seung Youb; Shin, Sang Yong; Lee, Sunghak; Kim, Nack J.; Bae, Jin-Ho; Kim, Kisoo

2010-02-01

In this study, four API X80 linepipe steel specimens were fabricated by varying the cooling rate and finish cooling temperature, and their microstructures and crystallographic orientations were analyzed to investigate the effects of the cooling conditions on the tensile and Charpy impact properties. All the specimens consisted of acicular ferrite (AF), granular bainite (GB), and martensite-austenite (MA) constituents. The volume fraction of MA increased with an increasing cooling rate, and the volume fraction and size of MA tended to decrease with an increasing finish cooling temperature. According to the crystallographic orientation analysis data, the effective grain size and unit crack path decreased as fine ACs having a large amount of high-angle grain boundaries were homogeneously formed, thereby leading to the improvement in the Charpy impact properties. The specimen fabricated with the higher cooling rate and lower finish cooling temperature had the highest upper-shelf energy (USE) and the lowest energy transition temperature (ETT), because it contained a large amount of MA homogeneously distributed inside fine AFs, while its tensile properties remained excellent.

Transmission Electron Microscopy of Bombyx Mori Silk Fibers

NASA Astrophysics Data System (ADS)

Shen, Y.; Martin, D. C.

1997-03-01

The microstructure of B. Mori silk fibers before and after degumming was examined by TEM, selected area electron diffraction (SAED), WAXS and low voltage SEM. SEM micrographs of the neat cocoon revealed a network of pairs of twisting filaments. After degumming, there were only individual filaments showing a surface texture consistent with an oriented fibrillar structure in the fiber interior. WAXS patterns confirmed the oriented beta-sheet crystal structure common to silkworm and spider silks. Low dose SAED results were fully consistent with the WAXS data, and revealed that the crystallographic texture did not vary significantly across the fiber diameter. TEM observations of microtomed fiber cross sections indicated a somewhat irregular shape, and also revealed a 0.5-2 micron sericin coating which was removed by the degumming process. TEM observations of the degummed silk fiber showed banded features with a characteristic spacing of nominally 600 nm along the fiber axis. These bands were oriented in a roughly parabolic or V-shape pointing along one axis within a given fiber. We hypothesize that this orientation is induced by the extrusion during the spinning process. Equatorial DF images revealed that axial and lateral sizes of the β-sheet crystallites in silk fibroin ranged from 20 to 170 nm and from 1 to 24 nm, respectively. Crazes developed in the degummed silk fiber parallel to the fiber direction. The formation of these crazes suggests that there are significant lateral interactions between fibrils in silk fibers.

Effect of crystallographic orientation on structural and mechanical behaviors of Ni-Ti thin films irradiated by Ag7+ ions

NASA Astrophysics Data System (ADS)

Kumar, Veeresh; Singhal, Rahul

2018-04-01

In the present study, thin films of Ni-Ti shape memory alloy have been grown on Si substrate by dc magnetron co-sputtering technique using separate sputter targets Ni and Ti. The prepared thin films have been irradiated by 100 MeV Ag7+ ions at three different fluences, which are 1 × 1012, 5 × 1012, and 1 × 1013 ions/cm2. The elemental composition and depth profile of pristine film have been investigated by Rutherford backscattering spectrometry. The changes in crystal orientation, surface morphology, and mechanical properties of Ni-Ti thin films before and after irradiation have been studied by X-ray diffraction, atomic force microscopy, field-emission scanning electron microscopy, and nanoindentation techniques, respectively. X-ray diffraction measurement has revealed the existence of both austenite and martensite phases in pristine film and the formation of precipitate on the surface of the film after irradiation at an optimized fluence of 1 × 1013 ions/cm2. Nanoindentation measurement has revealed improvement in mechanical properties of Ni-Ti thin films after ion irradiation via increasing hardness and Young modulus due to the formation of precipitate and ductile phase. The improvement in mechanical behavior could be explained in terms of precipitation hardening and structural change of Ni-Ti thin film after irradiation by Swift heavy ion irradiation.

Analysis of Crystallographic Structure of a Japanese Sword by the Pulsed Neutron Transmission Method

NASA Astrophysics Data System (ADS)

Kino, K.; Ayukawa, N.; Kiyanagi, Y.; Uchida, T.; Uno, S.; Grazzi, F.; Scherillo, A.

We measured two-dimensional transmission spectra of pulsed neutron beams for a Japanese sword sample. Atom density, crystalline size, and preferred orientation of crystals were obtained using the RITS code. The position dependence of the atomic density is consistent with the shape of the sample. The crystalline size is very small and shows position dependence, which is understood by the unique structure of Japanese swords. The preferred orientation has strong position dependence. Our study shows the usefulness of the pulsed neutron transmission method for cultural metal artifacts.

Process compensated resonance testing modeling for damage evolution and uncertainty quantification

NASA Astrophysics Data System (ADS)

Biedermann, Eric; Heffernan, Julieanne; Mayes, Alexander; Gatewood, Garrett; Jauriqui, Leanne; Goodlet, Brent; Pollock, Tresa; Torbet, Chris; Aldrin, John C.; Mazdiyasni, Siamack

2017-02-01

Process Compensated Resonance Testing (PCRT) is a nondestructive evaluation (NDE) method based on the fundamentals of Resonant Ultrasound Spectroscopy (RUS). PCRT is used for material characterization, defect detection, process control and life monitoring of critical gas turbine engine and aircraft components. Forward modeling and model inversion for PCRT have the potential to greatly increase the method's material characterization capability while reducing its dependence on compiling a large population of physical resonance measurements. This paper presents progress on forward modeling studies for damage mechanisms and defects in common to structural materials for gas turbine engines. Finite element method (FEM) models of single crystal (SX) Ni-based superalloy Mar-M247 dog bones and Ti-6Al-4V cylindrical bars were created, and FEM modal analyses calculated the resonance frequencies for the samples in their baseline condition. Then the frequency effects of superalloy creep (high-temperature plastic deformation) and macroscopic texture (preferred crystallographic orientation of grains detrimental to fatigue properties) were evaluated. A PCRT sorting module for creep damage in Mar-M247 was trained with a virtual database made entirely of modeled design points. The sorting module demonstrated successful discrimination of design points with as little as 1% creep strain in the gauge section from a population of acceptable design points with a range of material and geometric variation. The resonance frequency effects of macro-scale texture in Ti-6Al-4V were quantified with forward models of cylinder samples. FEM-based model inversion was demonstrated for Mar-M247 bulk material properties and variations in crystallographic orientation. PCRT uncertainty quantification (UQ) was performed using Monte Carlo studies for Mar-M247 that quantified the overall uncertainty in resonance frequencies resulting from coupled variation in geometry, material properties, crystallographic orientation and creep damage. A model calibration process was also developed that evaluates inversion fitting to differences from a designated reference sample rather than absolute property values, yielding a reduction in fit error.

Constitutive Models for Shape Memory Alloy Polycrystals

NASA Technical Reports Server (NTRS)

Comstock, R. J., Jr.; Somerday, M.; Wert, J. A.

1996-01-01

Shape memory alloys (SMA) exhibiting the superelastic or one-way effects can produce large recoverable strains upon application of a stress. In single crystals this stress and resulting strain are very orientation dependent. We show experimental stress/strain curves for a Ni-Al single crystal for various loading orientations. Also shown are model predictions; the open and closed circles indicate recoverable strains obtained at various stages in the transformation process. Because of the strong orientation dependence of shape memory properties, crystallographic texture can be expected to play an important role in the mechanical behavior of polycrystalline SMA. It is desirable to formulate a constitutive model to better understand and exploit the unique properties of SMA.

Calcite orientations and composition ranges within teeth across Echinoidea.

PubMed

Stock, Stuart R; Ignatiev, Konstantin; Lee, Peter L; Almer, Jonathan D

2014-08-01

Sea urchin's teeth from four families of order Echinoida and from orders Temnopleuroida, Arbacioida and Cidaroida were studied with synchrotron X-ray diffraction. The high and very high Mg calcite phases of the teeth, i.e. the first and second stage mineral constituents, respectively, have the same crystallographic orientations. The co-orientation of first and second stage mineral, which the authors attribute to epitaxy, extends across the phylogenic width of the extant regular sea urchins and demonstrates that this is a primitive character of this group. The range of compositions Δx for the two phases of Ca1-xMgxCO3 is about 0.20 or greater and is consistent with a common biomineralization process.

Secondary orientation effects in a single crystal superalloy under mechanical and thermal loads

NASA Technical Reports Server (NTRS)

Kalluri, Sreeramesh; Abdul-Aziz, Ali; Mcgaw, Michael A.

1991-01-01

The nickel-base single crystal superalloy PWA 1480 is a candidate blading material for the advanced turbopump development program of the SSME. In order to improve thermal fatigue resistance of the turbine blades, the single crystal superalloy PWA 1480 is grown along the low modulus zone axes (001) crystal orientation by a directional solidification process. Since cubic single crystal materials such as PWA 1480 exhibit anisotropic elastic behavior, the stresses developed within the single crystal superalloy due to mechanical and thermal loads are likely to be affected by the exact orientation of the secondary crystallographic direction with respect to the geometry of the turbine blade. The effects of secondary crystal orientation on the elastic response of single crystal PWA 1480 superalloy were investigated.

AFM Studies of Salt Concentration Effects on the (110) Surface Structure of Tetragonal Lysozyme Crystals

NASA Technical Reports Server (NTRS)

Pusey, Marc Lee; Gorti, Sridhar; Forsythe, Elizabeth; Konnert, John

2002-01-01

Previous high resolution AFM studies of the (110) surface of tetragonal chicken egg white lysozyme crystals had shown that only one of two possible molecular surfaces is present, those constituting the completed 43 helices. These suggested that the crystal growth process was by the solution-phase assembly of the growth units, which then attach to the surface. However, the best fit for the imaged surfaces, vs. those predicted based upon the bulk crystallographic coordinates, were obtained when the packing about the 43 helices was "tightened up", while maintaining the underlying crystallographic unit cell spacing. This results in a widening of the gap between adjacent helices, and the top- most layer(s) may no longer be in contact. We postulated that the tightened packing about the helices is a result of the high salt concentrations in the bulk solution, used to crystallize the protein, driving hydrophobic interactions. Once the crystal surface is sufficiently buried by subsequent growth layers the ratio of salt to protein molecules decreases and the helices relax to their bulk crystallographic coordinates. The crystal surface helix structure is thus a reflection of the solution structure, and the tightness of the packing about the 43 helices would be a function of the bulk salt concentration. AFM images of the (110) surface of tetragonal lysozyme crystals grown under low (2%) and high (5%) NaCl concentrations reveal differences in the packing about the 43 helices consistent with the above proposal.

Giant voltage-controlled magnetic anisotropy effect in a crystallographically strained CoFe system

NASA Astrophysics Data System (ADS)

Kato, Yushi; Yoda, Hiroaki; Saito, Yoshiaki; Oikawa, Soichi; Fujii, Keiko; Yoshiki, Masahiko; Koi, Katsuhiko; Sugiyama, Hideyuki; Ishikawa, Mizue; Inokuchi, Tomoaki; Shimomura, Naoharu; Shimizu, Mariko; Shirotori, Satoshi; Altansargai, Buyandalai; Ohsawa, Yuichi; Ikegami, Kazutaka; Tiwari, Ajay; Kurobe, Atsushi

2018-05-01

We experimentally demonstrate a giant voltage-controlled magnetic anisotropy (VCMA) coefficient in a crystallographically strained CoFe layer (∼15 monolayers in thickness) in a MgO/CoFe/Ir system. We observed a strong applied voltage dependence of saturation field and an asymmetric concave behavior with giant VCMA coefficients of ‑758 and 1043 fJ V‑1 m‑1. The result of structural analysis reveals epitaxial growth in MgO/CoFe/Ir layers and the orientation relationship MgO(001)[110] ∥ CoFe(001)[100] ∥ Ir(001)[110]. The CoFe layer has a bcc structure and a tetragonal distortion due to the lattice mismatch; therefore, the CoFe layer has a large perpendicular magnetic anisotropy.

High resolution electron backscatter diffraction (EBSD) data from calcite biominerals in recent gastropod shells.

PubMed

Pérez-Huerta, Alberto; Dauphin, Yannicke; Cuif, Jean Pierre; Cusack, Maggie

2011-04-01

Electron backscatter diffraction (EBSD) is a microscopy technique that reveals in situ crystallographic information. Currently, it is widely used for the characterization of geological materials and in studies of biomineralization. Here, we analyze high resolution EBSD data from biogenic calcite in two mollusk taxa, Concholepas and Haliotis, previously used in the understanding of complex biomineralization and paleoenvironmental studies. Results indicate that Concholepas has less ordered prisms than in Haliotis, and that in Concholepas the level of order is not homogenous in different areas of the shell. Overall, the usefulness of data integration obtained from diffraction intensity and crystallographic orientation maps, and corresponding pole figures, is discussed as well as its application to similar studies. © 2010 Elsevier Ltd. All rights reserved.

Seismic properties and mineral crystallographic preferred orientations from EBSD data: Results from a crustal-scale detachment system, Aegean region

NASA Astrophysics Data System (ADS)

Cossette, Élise; Schneider, David; Audet, Pascal; Grasemann, Bernhard; Habler, Gerlinde

2015-05-01

The crystallographic preferred orientations (CPOs) were measured on a suite of samples representative of different structural depths along the West Cycladic Detachment System, Greece. Electron backscatter diffraction (EBSD) analyses were conducted on calcitic and mica schists, impure quartzites, and a blueschist, and the average seismic properties of the rocks were calculated with the Voigt-Reuss-Hill average of the single minerals' elastic stiffness tensor. The calcitic and quartzitic rocks have P- and S-wave velocity anisotropies (AVp, AVs) averaging 8.1% and 7.1%, respectively. The anisotropy increases with depth represented by the blueschist, with AVp averaging 20.3% and AVs averaging 14.5%, due to the content of aligned glaucophane and mica, which strongly control the seismic properties of the rocks. Localised anisotropies of very high magnitudes are caused by the presence of mica schists as they possess the strongest anisotropies, with values of ~ 25% for AVp and AVs. The direction of the fast and slow P-wave velocities occurs parallel and perpendicular to the foliation, respectively, for most samples. The fast propagation has the same NE-SW orientation as the lithospheric stretching direction experienced in the Cyclades since the Late Oligocene. The maximum shear wave anisotropy is subhorizontal, similarly concordant with mineral alignment that developed during extension in the Aegean. Radial anisotropy in the Aegean mid-crust is strongly favoured to azimuthal anisotropy by our results.

Textural evolution of plagioclase feldspar across a shear zone: Implications for deformation mechanism and rock strength

NASA Astrophysics Data System (ADS)

Putnis, Andrew; Austrheim, Håkon; Mukai, Hiroki; Putnis, Christine V.

2014-05-01

Caledonian amphibolite facies shear zones developed in granulite facies anorthosites and anorthositic gabbros of the Bergen Arcs, western Norway allow a detailed study of the relationships between fluid-infiltration, mineral reactions, the evolution of microstructure and deformation mechanisms. A sequence of rocks from the relatively pristine granulites into a shear zone has been studied by optical microscopy, EMPA, SEM, EBSD and TEM, focusing on the progressive development of microstructure in the plagioclase feldspars, leading up to their deformation in the shear zone. At the outcrop scale, fluid infiltration into the granulites is marked by a distinct colour change in the plagioclase from lilac/brown to white. This is associated with the breakdown of the intermediate composition plagioclase (~An50) in the granulite to a complex intergrowth of Na-rich and Ca-rich domains. EBSD analysis shows that this intergrowth retains the crystallographic orientation of the parent feldspar, but that the Ca-rich domains contain many low-angle boundaries as well as twin-related domains. Within the shear zone, this complex intergrowth coarsens by grain boundary migration, annihilating grain boundaries but retaining the Na-rich and Ca-rich zoning pattern. Analysis of nearest-neighbour misorientations of feldspar grains in the shear zone demonstrates that local crystallographic preferred orientation (CPO) is inherited from the parent granulite grain orientations. Random pair misorientation angle distributions show that there is no CPO in the shear zone as a whole, nor is there significant shape preferred orientation (SPO) in individual grains. These observations are interpreted in terms of fluid-induced weakening and deformation by dissolution-precipitation (pressure solution) creep.

Observations of Fabric Development in Polycrystalline Ice at Basal Pressures: Methods and Initial Results

NASA Astrophysics Data System (ADS)

Breton, D. J.; Baker, I.; Cole, D. M.

2012-12-01

Understanding and predicting the flow of polycrystalline ice is crucial to ice sheet modeling and paleoclimate reconstruction from ice cores. Ice flow rates depend strongly on the fabric (i.e. the distribution of grain sizes and crystallographic orientations) which evolves over time and enhances the flow rate in the direction of applied stress. The mechanisms for fabric evolution in ice have been extensively studied at atmospheric pressures, but little work has been done to observe these processes at the high pressures experienced deep within ice sheets where long-term changes in ice rheology are expected to have significance. We conducted compressive creep tests on a 917 kg m-3 polycrystalline ice specimen at 20 MPa hydrostatic pressure, thus simulating ~2,000 m depth. Initial specimen grain orientations were random, typical grain diameters were 1.2 mm, and the applied creep stress was 0.3 MPa. Subsequent microstructural analyses on the deformed specimen and a similarly prepared, undeformed specimen allowed characterization of crystal fabric evolution under pressure. Our microstructural analysis technique simultaneously collected grain shape and size data from Scanning Electron Microscope (SEM) micrographs and obtained crystallographic orientation data via Electron BackScatter Diffraction (EBSD). Combining these measurements allows rapid analysis of the ice fabric over large numbers of grains, yielding statistically useful numbers of grain size and full c- and a-axis grain orientation data. The combined creep and microstructural data demonstrate pressure-dependent effects on the mechanical and microstructural evolution of polycrystalline ice. We discuss possible mechanisms for the observed phenomena, and future directions for hydrostatic creep testing.

Orientation and temperature dependence of some mechanical properties of the single-crystal nickel-base superalloy Rene N4. III - Tension-compression anisotropy

NASA Technical Reports Server (NTRS)

Miner, R. V.; Gabb, T. P.; Gayda, J.; Hemker, K. J.

1986-01-01

Single crystal superalloy specimens with various crystallographic directions along their axes were tested in compression at room temperature, 650, 760, 870, and 980 deg C. These results are compared with the tensile behavior studied previously. The alloy, Rene N4, was developed.

Ocean acidification reduces the crystallographic control in juvenile mussel shells.

PubMed

Fitzer, Susan C; Cusack, Maggie; Phoenix, Vernon R; Kamenos, Nicholas A

2014-10-01

Global climate change threatens the oceans as anthropogenic carbon dioxide causes ocean acidification and reduced carbonate saturation. Future projections indicate under saturation of aragonite, and potentially calcite, in the oceans by 2100. Calcifying organisms are those most at risk from such ocean acidification, as carbonate is vital in the biomineralisation of their calcium carbonate protective shells. This study highlights the importance of multi-generational studies to investigate how marine organisms can potentially adapt to future projected global climate change. Mytilus edulis is an economically important marine calcifier vulnerable to decreasing carbonate saturation as their shells comprise two calcium carbonate polymorphs: aragonite and calcite. M. edulis specimens were cultured under current and projected pCO2 (380, 550, 750 and 1000μatm), following 6months of experimental culture, adults produced second generation juvenile mussels. Juvenile mussel shells were examined for structural and crystallographic orientation of aragonite and calcite. At 1000μatm pCO2, juvenile mussels spawned and grown under this high pCO2 do not produce aragonite which is more vulnerable to carbonate under-saturation than calcite. Calcite and aragonite were produced at 380, 550 and 750μatm pCO2. Electron back scatter diffraction analyses reveal less constraint in crystallographic orientation with increased pCO2. Shell formation is maintained, although the nacre crystals appear corroded and crystals are not so closely layered together. The differences in ultrastructure and crystallography in shells formed by juveniles spawned from adults in high pCO2 conditions may prove instrumental in their ability to survive ocean acidification. Copyright © 2014 Elsevier Inc. All rights reserved.

Grain Boundary Plane Orientation Fundamental Zones and Structure-Property Relationships

PubMed Central

Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

2015-01-01

Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries. PMID:26498715

Grain boundary plane orientation fundamental zones and structure-property relationships

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

Homer, Eric R.; Patala, Srikanth; Priedeman, Jonathan L.

2015-10-26

Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to themore » strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.« less

Discontinuous precipitation in a nickel-free high nitrogen austenitic stainless steel on solution nitriding

NASA Astrophysics Data System (ADS)

Mohammadzadeh, Roghayeh; Akbari, Alireza; Grumsen, Flemming B.; Somers, Marcel A. J.

2017-10-01

Chromium-rich nitride precipitates in production of nickel-free austenitic stainless steel plates via pressurised solution nitriding of Fe-22.7Cr-2.4Mo ferritic stainless steel at 1473 K (1200 °C) under a nitrogen gas atmosphere was investigated. The microstructure, chemical and phase composition, morphology and crystallographic orientation between the resulted austenite and precipitates were investigated using optical microscopy, X-ray Diffraction (XRD), Scanning and Transmission Electron Microscopy (TEM) and Electron Back Scatter Diffraction (EBSD). On prolonged nitriding, Chromium-rich nitride precipitates were formed firstly close to the surface and later throughout the sample with austenitic structure. Chromium-rich nitride precipitates with a rod or strip-like morphology was developed by a discontinuous cellular precipitation mechanism. STEM-EDS analysis demonstrated partitioning of metallic elements between austenite and nitrides, with chromium contents of about 80 wt.% in the precipitates. XRD analysis indicated that the Chromium-rich nitride precipitates are hexagonal (Cr, Mo)2N. Based on the TEM studies, (Cr, Mo)2N precipitates presented a (1 1 1)γ//(0 0 2)(Cr, Mo)2N, ?γ//?(Cr, Mo)2N orientation relationship with respect to the austenite matrix. EBSD studies revealed that the austenite in the regions that have transformed into austenite and (Cr, Mo)2N have no orientation relation to the untransformed austenite.

Orientation relationship of eutectoid FeAl and FeAl2.

PubMed

Scherf, A; Kauffmann, A; Kauffmann-Weiss, S; Scherer, T; Li, X; Stein, F; Heilmaier, M

2016-04-01

Fe-Al alloys in the aluminium range of 55-65 at.% exhibit a lamellar microstructure of B2-ordered FeAl and triclinic FeAl 2 , which is caused by a eutectoid decomposition of the high-temperature Fe 5 Al 8 phase, the so-called ∊ phase. The orientation relationship of FeAl and FeAl 2 has previously been studied by Bastin et al. [ J. Cryst. Growth (1978 ▸), 43 , 745] and Hirata et al. [ Philos. Mag. Lett. (2008 ▸), 88 , 491]. Since both results are based on different crystallographic data regarding FeAl 2 , the data are re-evaluated with respect to a recent re-determination of the FeAl 2 phase provided by Chumak et al. [ Acta Cryst. (2010 ▸), C 66 , i87]. It is found that both orientation relationships match subsequent to a rotation operation of 180° about a 〈112〉 crystallographic axis of FeAl or by applying the inversion symmetry of the FeAl 2 crystal structure as suggested by the Chumak data set. Experimental evidence for the validity of the previously determined orientation relationships was found in as-cast fully lamellar material (random texture) as well as directionally solidified material (∼〈110〉 FeAl || solidification direction) by means of orientation imaging microscopy and global texture measurements. In addition, a preferential interface between FeAl and FeAl 2 was identified by means of trace analyses using cross sectioning with a focused ion beam. On the basis of these habit planes the orientation relationship between the two phases can be described by ([Formula: see text]01) FeAl || (114)[Formula: see text] and [111] FeAl || [1[Formula: see text]0][Formula: see text]. There is no evidence for twinning within FeAl lamellae or alternating orientations of FeAl lamellae. Based on the determined orientation and interface data, an atomistic model of the structure relationship of Fe 5 Al 8 , FeAl and FeAl 2 in the vicinity of the eutectoid decomposition is derived. This model is analysed with respect to the strain which has to be accommodated at the interface of FeAl and FeAl 2 .

Characterization of the carbides and the martensite phase in powder-metallurgy high-speed steel

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

Godec, Matjaz, E-mail: matjaz.godec@imt.si; Batic, Barbara Setina; Mandrino, Djordje

2010-04-15

A microstructural characterization of the powder-metallurgy high-speed-steel S390 Microclean was performed based on an elemental distribution of the carbide phase as well as crystallographic analyses. The results showed that there were two types of carbides present: vanadium-rich carbides, which were not chemically homogeneous and exhibited a tungsten-enriched or tungsten-depleted central area; and chemically homogeneous tungsten-rich M{sub 6}C-type carbides. Despite the possibility of chemical inhomogenities, the crystallographic orientation of each of the carbides was shown to be uniform. Using electron backscatter diffraction the vanadium-rich carbides were determined to be either cubic VC or hexagonal V{sub 6}C{sub 5}, while the tungsten-rich carbidesmore » were M{sub 6}C. The electron backscatter diffraction results were also verified using X-ray diffraction. Several electron backscatter diffraction pattern maps were acquired in order to define the fraction of each carbide phase as well as the amount of martensite phase. The fraction of martensite was estimated using band-contrast images, while the fraction of carbides was calculated using the crystallographic data.« less

Investigation of Three-Dimensional Stress Fields and Slip Systems for FCC Single Crystal Superalloy Notched Specimens

NASA Technical Reports Server (NTRS)

Arakere, Nagaraj K.; Magnan, Shannon; Ebrahimi, Fereshteh; Ferroro, Luis

2004-01-01

Metals and their alloys, except for a few intermetallics, are inherently ductile, i.e. plastic deformation precedes fracture in these materials. Therefore, resistance to fracture is directly related to the development of the plastic zone at the crack tip. Recent studies indicate that the fracture toughness of single crystals depends on the crystallographic orientation of the notch as well as the loading direction. In general, the dependence of crack propagation resistance on crystallographic orientation arises from the anisotropy of (i) elastic constants, (ii) plastic deformation (or slip), and (iii) the weakest fracture planes (e.g. cleavage planes). Because of the triaxial stress state at the notch tips, many slip systems that otherwise would not be activated during uniaxial testing, become operational. The plastic zone formation in single crystals has been tackled theoretically by Rice and his co-workers and only limited experimental work has been conducted in this area. The study of the stresses and strains in the vicinity of a FCC single crystal notch tip is of relatively recent origin. We present experimental and numerical investigation of 3D stress fields and evolution of slip sector boundaries near notches in FCC single crystal tension test specimens, and demonstrate that a 3D linear elastic finite element model that includes the effect of material anisotropy is shown to predict active slip planes and sectors accurately. The slip sector boundaries are shown to have complex curved shapes with several slip systems active simultaneously near the notch. Results are presented for surface and mid-plane of the specimens. The results demonstrate that accounting for 3D elastic anisotropy is very important for accurate prediction of slip activation near FCC single crystal notches loaded in tension. Results from the study will help establish guidelines for fatigue damage near single crystal notches.

Deriving strain from crystallographic preferred orientation for a ductile shear zone in north western Turkey.

NASA Astrophysics Data System (ADS)

Farrell, K.; Lloyd, G. E. E.; Wallis, D.; Phillips, R. J.

2015-12-01

Understanding the behaviour of active continental-scale fault zones at depth, and in particular how displacements observed at the Earth's surface are accommodated through the crust, is crucial to improving understanding of the earthquake cycle. This behaviour can be inferred by study of exhumed portions of ductile shear zones using methods such as recording strain profile(s) across the fault zone. However, due to the nature of mid-crustal rocks, strain markers tend to be rare and/or discontinuously distributed. The intensity (I) of crystallographic preferred orientation (CPO) of deformed minerals provides a proxy for strain that is continuous across fault zones. CPO are collected via electron back scattered diffraction in the scanning electron microscope. The strength of the CPO can be quantified using eigenvalue-based intensity parameters. Calibration of intensity with strain is achieved via comparison with visco-plastic self-consistency models of CPO evolution, although the temperature-dependent critical resolved shear stresses of potential crystal slip systems must be known. As an example, we consider the dextral strike-slip Eskişehir shear zone, NW Turkey, which was active during the Oligocene and accommodated ~100km of displacement, including a component of late oblique-normal slip. An exhumed mid-crustal section of this fault zone is exposed in the Uludağ Massif, comprising of high-grade metamorphic rocks of the Uludağ Group, intruded by the Central and South Uludağ granites. Sample transects focussed on the pure calcic marbles that dominate the stratigraphy. Fortunately, the availability of experimental data for calcite crystal slip behaviour at different temperatures makes the application of the CPO intensity strain proxy method relatively straightforward. The Uludağ Massif and Eskişehir shear zone provide a field based analogue for the ductile shear zone beneath the currently active North Anatolian Fault. The results of our CPO intensity-based strain profiles allow us to speculate on the current behaviour of the North Anatolian Fault, a major seismogenic feature, at depth.

Distinguishing shocked from tectonically deformed quartz by the use of the SEM and chemical etching

USGS Publications Warehouse

Gratz, A.J.; Fisler, D.K.; Bohor, B.F.

1996-01-01

Multiple sets of crystallographically-oriented planar deformation features (PDFs) are generated by high-strain-rate shock waves at pressures of > 12 GPa in naturally shocked quartz samples. On surfaces, PDFs appear as narrow (50-500 nm) lamellae filled with amorphosed quartz (diaplectic glass) which can be etched with hydrofluoric acid or with hydrothermal alkaline solutions. In contrast, slow-strain-rate tectonic deformation pressure produces wider, semi-linear and widely spaced arrays of dislocation loops that are not glass filled. Etching samples with HF before examination in a scanning electron microscope (SEM) allows for unambiguous visual distinction between glass-filled PDFs and glass-free tectonic deformation arrays in quartz. This etching also reveals the internal 'pillaring' often characteristic of shock-induced PDFs. This technique is useful for easily distinguishing between shock and tectonic deformation in quartz, but does not replace optical techniques for characterizing the shock features.

Manipulating crystallization with molecular additives.

PubMed

Shtukenberg, Alexander G; Lee, Stephanie S; Kahr, Bart; Ward, Michael D

2014-01-01

Given the importance of organic crystals in a wide range of industrial applications, the chemistry, biology, materials science, and chemical engineering communities have focused considerable attention on developing methods to control crystal structure, size, shape, and orientation. Tailored additives have been used to control crystallization to great effect, presumably by selectively binding to particular crystallographic surfaces and sites. However, substantial knowledge gaps still exist in the fundamental mechanisms that govern the formation and growth of organic crystals in both the absence and presence of additives. In this review, we highlight research discoveries that reveal the role of additives, either introduced by design or present adventitiously, on various stages of formation and growth of organic crystals, including nucleation, dislocation spiral growth mechanisms, growth inhibition, and nonclassical crystal morphologies. The insights from these investigations and others of their kind are likely to guide the development of innovative methods to manipulate crystallization for a wide range of materials and applications.

Synthesis and self-assembly of zinc oxide nanoparticles with septahedral morphology

DOE PAGES

Bell, Nelson S.; Tallant, David R.; Raymond, Rebecca; ...

2008-02-01

The formation of 10-nm ZnO nanopyramids using a simple synthetic route has been isolated from the reaction of Zn(OAc) 2·2H 2O in 1,4-butanediol followed by ripening at 90 °C. This was accomplished by establishing control over the Ostwald ripening process through the use of a carboxylic acid specific adsorbate. In this work, using a variety of analytical methods, it is proposed that the carboxylate groups in the acetate precursor stabilize the {101} habit planes, creating septahedral shapes or nanopyramids. Particle assembly into crystallographically oriented dimers was observed with high specificity, and the association mechanism is suggested to relate to themore » crystal polarity and the variation in specific adsorption of the carboxylic acid to the surface facets. Lastly, these materials are a candidate for biological labeling applications in living cells.« less

Topological distribution of four-alpha-helix bundles.

PubMed Central

Presnell, S R; Cohen, F E

1989-01-01

The four-alpha-helix bundle, a common structural motif in globular proteins, provides an excellent forum for the examination of predictive constraints for protein backbone topology. An exhaustive examination of the Brookhaven Crystallographic Protein Data Bank and other literature sources has lead to the discovery of 20 putative four-alpha-helix bundles. Application of an analytical method that examines the difference between solvent-accessible surface areas in packed and partially unpacked bundles reduced the number of structures to 16. Angular requirements further reduced the list of bundles to 13. In 12 of these bundles, all pairs of neighboring helices were oriented in an anti-parallel fashion. This distribution is in accordance with structure types expected if the helix macro dipole effect makes a substantial contribution to the stability of the native structure. The characterizations and classifications made in this study prompt a reevaluation of constraints used in structure prediction efforts. Images PMID:2771946

Impulse excitation scanning acoustic microscopy for local quantification of Rayleigh surface wave velocity using B-scan analysis

NASA Astrophysics Data System (ADS)

Cherry, M.; Dierken, J.; Boehnlein, T.; Pilchak, A.; Sathish, S.; Grandhi, R.

2018-01-01

A new technique for performing quantitative scanning acoustic microscopy imaging of Rayleigh surface wave (RSW) velocity was developed based on b-scan processing. In this technique, the focused acoustic beam is moved through many defocus distances over the sample and excited with an impulse excitation, and advanced algorithms based on frequency filtering and the Hilbert transform are used to post-process the b-scans to estimate the Rayleigh surface wave velocity. The new method was used to estimate the RSW velocity on an optically flat E6 glass sample, and the velocity was measured at ±2 m/s and the scanning time per point was on the order of 1.0 s, which are both improvement from the previous two-point defocus method. The new method was also applied to the analysis of two titanium samples, and the velocity was estimated with very low standard deviation in certain large grains on the sample. A new behavior was observed with the b-scan analysis technique where the amplitude of the surface wave decayed dramatically on certain crystallographic orientations. The new technique was also compared with previous results, and the new technique has been found to be much more reliable and to have higher contrast than previously possible with impulse excitation.

DNA-linked NanoParticle Lattices with Diamond Symmetry: Stability, Shape and Optical Properties

NASA Astrophysics Data System (ADS)

Emamy, Hamed; Tkachenko, Alexei; Gang, Oleg; Starr, Francis

The linking of nanoparticles (NP) by DNA has been proven to be an effective means to create NP lattices with specific order. Lattices with diamond symmetry are predicted to offer novel photonic properties, but self-assembly of such lattices has proven to be challenging due to the low packing fraction, sensitivity to bond orientation, and local heterogeneity. Recently, we reported an approach to create diamond NP lattices based on the association between anisotropic particles with well-defined tetravalent DNA binding topology and isotropically functionalized NP. Here, we use molecular dynamics simulations to evaluate the Gibbs free energy of these lattices, and thereby determine the stability of these lattices as a function of NP size and DNA stiffness. We also predict the equilibrium shape for the cubic diamond crystallite using the Wulff construction method. Specifically, we predict the equilibrium shape using the surface energy for different crystallographic planes. We evaluate surface energy directly form molecular dynamics simulation, which we correlate with theoretical estimates from the expected number of broken DNA bonds along a facet. Furthermore we study the optical properties of this structure, e.g optical bandgap.

Long-range ordering effect in electrodeposition of zinc and zinc oxide.

PubMed

Liu, Tao; Wang, Sheng; Shi, Zi-Liang; Ma, Guo-Bin; Wang, Mu; Peng, Ru-Wen; Hao, Xi-Ping; Ming, Nai-Ben

2007-05-01

In this paper, we report the long-range ordering effect observed in the electro-crystallization of Zn and ZnO from an ultrathin aqueous electrolyte layer of ZnSO4 . The deposition branches are regularly angled, covered with random-looking, scalelike crystalline platelets of ZnO. Although the orientation of each crystalline platelet of ZnO appears random, transmission electron microscopy shows that they essentially possess the same crystallographic orientation as the single-crystalline zinc electrodeposit underneath. Based on the experimental observations, we suggest that this unique long-range ordering effect results from an epitaxial nucleation effect in electrocrystallization.

Monitoring structural transformations in crystals. 7. 1-Chloroanthracene and its photodimer.

PubMed

Turowska-Tyrk, Ilona; Grześniak, Karolina

2004-02-01

Crystals of the 1-chloroanthracene photodimer, viz. trans-bi(1-chloro-9,10-dihydro-9,10-anthracenediyl), C(28)H(18)Cl(2), were obtained from the solid-state [4+4]-photodimerization of the monomer, C(14)H(9)Cl, followed by recrystallization. The symmetry of the product molecules is defined by the orientation of the reactant molecules in the crystal. The mutual orientation parameters calculated for adjacent monomers explain the reactivity of the compound. The molecules in the crystal of the monomer and the recrystallized photodimer pack differently and the photodimer has crystallographically imposed inversion symmetry.

Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces

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

Beste, Ariana; Overbury, Steven H.

We have explored the dehydrogenation of methoxy on pristine and defective (111), (100), and (110) ceria surfaces with density functional methods. Methanol conversion is used as a probe reaction to understand structure sensitivity of the oxide catalysis. Differences in reaction selectivity have been observed experimentally as a function of crystallographically exposed faces and degree of reduction. We find that the barrier for carbon-hydrogen cleavage in methoxy is similar for the pristine and defective (111), (100), and (110) surfaces. However, there are large differences in the stability of the surface intermediates on the different surfaces. The variations in experimentally observed productmore » selectivities are a consequence of the interplay between barrier controlled bond cleavage and desorption processes. Ultimately, subtle differences in activation energies for carbon-hydrogen cleavage on the different crystallographic faces of ceria could not be correlated with structural or electronic descriptors.« less

Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces

DOE PAGES

Beste, Ariana; Overbury, Steven H.

2016-03-09

We have explored the dehydrogenation of methoxy on pristine and defective (111), (100), and (110) ceria surfaces with density functional methods. Methanol conversion is used as a probe reaction to understand structure sensitivity of the oxide catalysis. Differences in reaction selectivity have been observed experimentally as a function of crystallographically exposed faces and degree of reduction. We find that the barrier for carbon-hydrogen cleavage in methoxy is similar for the pristine and defective (111), (100), and (110) surfaces. However, there are large differences in the stability of the surface intermediates on the different surfaces. The variations in experimentally observed productmore » selectivities are a consequence of the interplay between barrier controlled bond cleavage and desorption processes. Ultimately, subtle differences in activation energies for carbon-hydrogen cleavage on the different crystallographic faces of ceria could not be correlated with structural or electronic descriptors.« less

Dehydrogenation of methanol to formaldehyde catalyzed by pristine and defective ceria surfaces.

PubMed

Beste, Ariana; Overbury, Steven H

2016-04-21

We have explored the dehydrogenation of methoxy on pristine and defective (111), (100), and (110) ceria surfaces with density functional methods. Methanol conversion is used as a probe reaction to understand structure sensitivity of the oxide catalysis. Differences in reaction selectivity have been observed experimentally as a function of crystallographically exposed faces and degree of reduction. We find that the barrier for carbon-hydrogen cleavage in methoxy is similar for the pristine and defective (111), (100), and (110) surfaces. However, there are large differences in the stability of the surface intermediates on the different surfaces. The variations in experimentally observed product selectivities are a consequence of the interplay between barrier controlled bond cleavage and desorption processes. Subtle differences in activation energies for carbon-hydrogen cleavage on the different crystallographic faces of ceria could not be correlated with structural or electronic descriptors.

Calcite orientations and composition ranges within teeth across Echinoidea

PubMed Central

Stock, Stuart R.; Ignatiev, Konstantin; Lee, Peter L.; Almer, Jonathan D.

2016-01-01

Sea urchin’s teeth from four families of order Echinoida and from orders Temnopleuroida, Arbacioida and Cidaroida were studied with synchrotron x-ray diffraction. The high and very high Mg calcite phases of the teeth, i.e. the first and second stage mineral constituents, respectively, have the same crystallographic orientations. The co-orientation of first and second stage mineral, which the authors attribute to epitaxy, extends across the phylogenic width of the extant regular sea urchins and demonstrates that this is a primitive character of this group. The range of compositions Δx for the two phases of Ca1−xMgxCO3 is about 0.20 or greater and is consistent with a common biomineralization process. PMID:25158180

A possible oriented attachment growth mechanism for silver nanowire formation

DOE PAGES

Murph, Simona E. Hunyadi; Murphy, Catherine J.; Leach, Austin; ...

2015-04-06

Electron microscopy studies suggest that silver nanowires prepared by an approach reported earlier by us (Caswell, K. K., Bender, C. M., Murphy, C. J. Nano Lett.,2003, 3, 667–669) form through a coarsening process via an oriented attachment mechanism. Initially, silver nucleation centers were produced by chemical reduction of silver ions in boiling water, with sodium citrate and sodium hydroxide as additives in solution. These nucleation centers, with a twinned crystallographic orientation, ultimately merge into fully grown silver nanowires. This is a completely different mechanism from the seed-mediated growth approach, which has also been used to produce silver nanowires. Furthermore, companionmore » molecular dynamics performed with the embedded atom method are in agreement with our experimental data.« less

A possible oriented attachment growth mechanism for silver nanowire formation

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

Murph, Simona E. Hunyadi; Murphy, Catherine J.; Leach, Austin

Electron microscopy studies suggest that silver nanowires prepared by an approach reported earlier by us (Caswell, K. K., Bender, C. M., Murphy, C. J. Nano Lett.,2003, 3, 667–669) form through a coarsening process via an oriented attachment mechanism. Initially, silver nucleation centers were produced by chemical reduction of silver ions in boiling water, with sodium citrate and sodium hydroxide as additives in solution. These nucleation centers, with a twinned crystallographic orientation, ultimately merge into fully grown silver nanowires. This is a completely different mechanism from the seed-mediated growth approach, which has also been used to produce silver nanowires. Furthermore, companionmore » molecular dynamics performed with the embedded atom method are in agreement with our experimental data.« less

Crystallographic texture in pulsed laser deposited hydroxyapatite bioceramic coatings

PubMed Central

Kim, Hyunbin; Camata, Renato P.; Lee, Sukbin; Rohrer, Gregory S.; Rollett, Anthony D.; Vohra, Yogesh K.

2008-01-01

The orientation texture of pulsed laser deposited hydroxyapatite coatings was studied by X-ray diffraction techniques. Increasing the laser energy density of the KrF excimer laser used in the deposition process from 5 to 7 J/cm2 increases the tendency for the c-axes of the hydroxyapatite grains to be aligned perpendicular to the substrate. This preferred orientation is most pronounced when the incidence direction of the plume is normal to the substrate. Orientation texture of the hydroxyapatite grains in the coatings is associated with the highly directional and energetic nature of the ablation plume. Anisotropic stresses, transport of hydroxyl groups and dehydroxylation effects during deposition all seem to play important roles in the texture development. PMID:18563207

Production, Purification and Preliminary X-ray Crystallographic Studies of Adeno-Associated Virus Serotype 9

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

Mitchell, M.; Nam, H; Carter, A

2009-01-01

Adeno-associated virus (AAV) serotype 9, which is under development for gene-delivery applications, shows significantly enhanced capsid-associated transduction efficiency in muscle compared with other AAV serotypes. With the aim of characterizing the structural determinants of this property, the purification, crystallization and preliminary X-ray crystallographic analyses of the AAV9 viral capsid are reported. The crystals diffracted X-rays to 2.8 A resolution using synchrotron radiation and belonged to the trigonal space group P32, with unit-cell parameters a = b = 251.0, c = 640.0 A. There are three complete viral capsids in the crystal unit cell. The orientation and position of the asymmetricmore » unit capsid have been determined by molecular-replacement methods and structure determination is in progress.« less

Constitutive modeling of superalloy single crystals with verification testing

NASA Technical Reports Server (NTRS)

Jordan, Eric; Walker, Kevin P.

1985-01-01

The goal is the development of constitutive equations to describe the elevated temperature stress-strain behavior of single crystal turbine blade alloys. The program includes both the development of a suitable model and verification of the model through elevated temperature-torsion testing. A constitutive model is derived from postulated constitutive behavior on individual crystallographic slip systems. The behavior of the entire single crystal is then arrived at by summing up the slip on all the operative crystallographic slip systems. This type of formulation has a number of important advantages, including the prediction orientation dependence and the ability to directly represent the constitutive behavior in terms which metallurgists use in describing the micromechanisms. Here, the model is briefly described, followed by the experimental set-up and some experimental findings to date.

Influence of laser radiation polarisation on small-scale self-focusing in isotropic crystals

NASA Astrophysics Data System (ADS)

Ginzburg, V. N.; Kochetkov, A. A.; Kuz'mina, M. S.; Burdonov, K. F.; Shaykin, A. A.; Khazanov, E. A.

2017-04-01

The gain of spatial noise in the field of an intense linearly polarised wave, propagating in a BaF2 cubic crystal with orientation [001], is directly measured. The previously predicted strong dependence of the evolution of small-scale self-focusing on the angle between the radiation polarisation vector and the crystallographic axis of crystal is demonstrated.

Observations on the Role of Hydrogen in Facet Formation in Near-alpha Titanium (Preprint)

DTIC Science & Technology

2011-05-01

using quantitative tilt fractography and electron backscatter diffraction while facet topography was examined using ultra high resolution scanning...quantitative tilt fractography and electron backscatter diffraction while facet topography was examined using ultra high resolution scanning electron...tilt fractography / electron backscatter diffraction (EBSD) technique in which both the crystallographic orientation of the fractured grain and the

Determination of solute site occupancies within γ' precipitates in nickel-base superalloys via orientation-specific atom probe tomography

DOE PAGES

Meher, Subhashish; Rojhirunsakool, Tanaporn; Nandwana, Peeyush; ...

2015-04-28

In this study, the analytical limitations in atom probe tomography such as resolving a desired set of atomic planes, for solving complex materials science problems, have been overcome by employing a well-developed unique and reproducible crystallographic technique, involving synergetic coupling of orientation microscopy with atom probe tomography. The crystallographic information in atom probe reconstructions has been utilized to determine the solute site occupancies in Ni-Al-Cr based superalloys accurately. The structural information in atom probe reveals that both Al and Cr occupy the same sub-lattice within the L1 2-ordered g precipitates to form Ni 3(Al,Cr) precipitates in a Ni-14Al-7Cr(at.%) alloy. Interestingly,more » the addition of Co, which is a solid solution strengthener, to a Ni-14Al-7Cr alloy results in the partial reversal of Al site occupancy within g precipitates to form (Ni,Al) 3(Al,Cr,Co) precipitates. This unique evidence of reversal of Al site occupancy, resulting from the introduction of other solutes within the ordered structures, gives insights into the relative energetics of different sub-lattice sites when occupied by different solutes.« less

Deformation-induced crystallographic-preferred orientation of hcp-iron: An experimental study using a deformation-DIA apparatus

NASA Astrophysics Data System (ADS)

Nishihara, Yu; Ohuchi, Tomohiro; Kawazoe, Takaaki; Seto, Yusuke; Maruyama, Genta; Higo, Yuji; Funakoshi, Ken-ichi; Tange, Yoshinori; Irifune, Tetsuo

2018-05-01

Shear and uniaxial deformation experiments on hexagonal close-packed iron (hcp-Fe) was conducted using a deformation-DIA apparatus at a pressure of 13-17 GPa and a temperature of 723 K to determine its deformation-induced crystallographic-preferred orientation (CPO). Development of the CPO in the deforming sample is determined in-situ based on two-dimensional X-ray diffraction using monochromatic synchrotron X-rays. In the shear deformation geometry, the <0001> and < 11 2 bar 0 > axes gradually align to be sub-parallel to the shear plane normal and shear direction, respectively, from the initial random texture. In the uniaxial compression and tensile geometry, the <0001> and < 11 2 bar 0 > axes, respectively, gradually align along the direction of the uniaxial deformation axis. These results suggest that basal slip (0001) < 11 2 bar 0 > is the dominant slip system in hcp-Fe under the studied deformation conditions. The P-wave anisotropy for a shear deformed sample was calculated using elastic constants at the inner core condition by recent ab-initio calculations. Strength of the calculated anisotropy was comparable to or higher than axisymmetric anisotropy in Earth's inner core.

Influence of buffer-layer construction and substrate orientation on the electron mobilities in metamorphic In{sup 0.70}Al{sup 0.30}As/In{sup 0.76}Ga{sup 0.24}As/In{sup 0.70}Al{sup 0.30}As structures on GaAs substrates

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

Kulbachinskii, V. A., E-mail: kulb@mig.phys.msu.ru; Oveshnikov, L. N.; Lunin, R. A.

The influence of construction of the buffer layer and misorientation of the substrate on the electrical properties of In{sup 0.70}Al{sup 0.30}As/In{sup 0.76}Ga{sup 0.24}As/In{sup 0.70}Al{sup 0.30}As quantum wells on a GaAs substrate is studied. The temperature dependences (in the temperature range of 4.2 K < T < 300 K) and field dependences (in magnetic fields as high as 6 T) of the sample resistances are measured. Anisotropy of the resistances in different crystallographic directions is detected; this anisotropy depends on the substrate orientation and construction of the metamorphic buffer layer. In addition, the Hall effect and the Shubnikov–de Haas effect aremore » studied. The Shubnikov–de Haas effect is used to determine the mobilities of electrons separately in several occupied dimensionally quantized subbands in different crystallographic directions. The calculated anisotropy of mobilities is in agreement with experimental data on the anisotropy of the resistances.« less

Ductile deformation mechanisms of synthetic halite: a full field measurement approach

NASA Astrophysics Data System (ADS)

Dimanov, Alexandre; Bourcier, Mathieu; Héripré, Eva; Bornert, Michel; Raphanel, Jean

2013-04-01

Halite is a commonly used analog polycristalline material. Compared to most rock forming minerals, halite exhibits extensively ductile behavior at even low temperatures and fast deformation rates. Therefore, it allows an easier study of the fundamental mechanisms of crystal plasticity, recrystallization, grain growth and texture development than any other mineral. Its high solubility also makes it an ideal candidate for investigating pressure solution creep. Most importantly, halite is very convenient to study the interactions of simultaneously occurring deformation mechanisms. We investigated uniaxial deformation of pure synthetic NaCl polycrystals with controlled grain sizes and grain size distributions at room and moderate temperatures (400°C). The mechanical tests were combined with "in-situ" optical and scanning electron microscopy, in order to perform 2D digital image correlation (2D-DIC) and to obtain the full surface strain fields at the sample scale and at the scales of the microstructure. We observed dominantly intracrystalline plasticity, as revealed by the occurrence of physical slip lines on the surface of individual grains and of deformation bands at the microstructure (aggregate) scale, as revealed by DIC. Crystal orientation mapping (performed by EBSD) allowed relating the latter to the traces of crystallographic slip planes and inferring the active slip systems considering the macroscopic stress state and computing Schmid factors. The strain heterogeneities are more pronounced at low temperature, at both the aggregate scale and within individual grains. The local activity of slip systems strongly depends on the relative crystallographic and interfacial orientations of the adjacent grains with respect to the loading direction. The easy glide {110} <110> systems are not the only active ones. We could identify the activity of all slip systems, especially near grain boundaries, which indicates local variations of the stress state. But, we also clearly evidenced grain boundary sliding (GBS), which occurred as a secondary but necessary mechanism for accommodation of local strain incompatibilities between neighboring grains, related to the anisotropy of crystal plasticity. The DIC technique allowed the precise quantification of the relative contribution of each mechanism. The latter clearly depends on the microstructure (i.e. grain size and its distribution): the smaller is the grain size and the stronger is the GBS contribution. Finite element modeling of the viscoplastic polycrystalline behavior was started on the basis of our experimental microstructures with large grains (where GBS activity is limited to < 10 %), considering an extruded columnar structure in depth and single crystal flow laws from literature. The results show that the computed strain fields do not sufficiently match the experimentally measured ones. The reasons for the discrepancies are likely related to the activity of GBS, which was not accounted for, and to the influence of the real microstructure at depth (underlying grains and orientations of interfaces), which strongly condition the surface response.

EBSD analysis of the Shergottite Meteorites: New developments within the technique and their implication on what we know about the preferred orientation of Martian minerals

NASA Astrophysics Data System (ADS)

Stephen, N.; Benedix, G. K.; Bland, P.; Berlin, J.; Salge, T.; Goran, D.

2011-12-01

What we know about the geology and mineralogy of the Martian surface has been characterised by both the use of remote sensing techniques and the analysis of Martian meteorites. Various techniques are employed to conduct these analyses including crystallographic, geochemical and spectral measurements, all of which enable us to infer a geological history for these rocks. Several references have been made to the potential for preferred orientation of crystals within the Shergottites [1] and their implication for the cooling history of the respective magmas on Mars [2]. We have already shown that a preferred orientation of the two pyroxenes, augite and pigeonite, can be seen in the Zagami meteorite using electron back-scatter diffraction (EBSD) analysis [3]. However, when compared to previous modal studies of the same meteorites [4], it becomes apparent that the current EBSD datasets for Martian meteorites are incomplete. Indexing of some minerals can be hampered by the lack of available matches within library databases for EBSD, or become difficult to resolve between minerals where crystallographic differences between similar minerals fall below the technical limitations of the instrument [3]. Recent advances in EBSD technologies combined with the simultaneous acquisition of energy-dispersive spectra (EDS) however now allow us to determine a more comprehensive set of analyses in a much shorter period of time, fully resolving even similar minerals where areas have been left with no indexing previously [5]. Preliminary investigations suggest that the new technology can successfully index >90% of the sample. The most recent EBSD analyses potentially reveals previously unseen fabrics in the meteorites alongside the EDS hyper-spectral imaging helping to resolve any unknown or questionable phases within them. In this study we will present new data from an investigation using EDS alongside EBSD analysis on 2 Shergottite meteorites, SAU 005 and Zagami, to further resolve their constituent minerals and any existing preferred orientations. [1] Stolper E. and McSween, H.Y. Jnr (1979) Geochemica et Cosomochimica Acta, 43, 1475-1498 [2] McCoy, T.J. et al. (1992) Geochimica et Cosomochimica Acta, 56, 3571-3582 [3] N.R. Stephen et al. (2010) Abstract #5008 73rd Annual Meeting of the Meteoritical Society [4] N.R. Stephen et al. (2010) Abstract #2367 Lunar & Planetary Science Conference XLI [5] J. Berlin et al. (2011) Abstract #2723 Lunar & Planetary Science Conference XLII

Spallation-induced roughness promoting high spatial frequency nanostructure formation on Cr

NASA Astrophysics Data System (ADS)

Abou-Saleh, A.; Karim, E. T.; Maurice, C.; Reynaud, S.; Pigeon, F.; Garrelie, F.; Zhigilei, L. V.; Colombier, J. P.

2018-04-01

Interaction of ultrafast laser pulses with metal surfaces in the spallation regime can result in the formation of anisotropic nanoscale surface morphology commonly referred to as laser-induced periodic surface structures (LIPSS) or ripples. The surface structures generated by a single pulse irradiation of monocrystalline Cr samples are investigated experimentally and computationally for laser fluences that produce high spatial frequency nanostructures in the multi-pulse irradiation regime. Electron microscopy reveals distinct response of samples with different crystallographic surface orientations, with (100) surfaces exhibiting the formation of more refined nanostructure by a single pulse irradiation and a more pronounced LIPSS after two laser pulses as compared to (110) surfaces. A large-scale molecular dynamics simulation of laser interaction with a (100) Cr target provides detailed information on processes responsible for spallation of a liquid layer, redistribution of molten material, and rapid resolidification of the target. The nanoscale roughness of the resolidified surface predicted in the simulation features elongated frozen nanospikes, nanorims and nanocavities with dimensions and surface density similar to those in the surface morphology observed for (100) Cr target with atomic force microscopy. The results of the simulation suggest that the types, sizes and dimensions of the nanoscale surface features are defined by the competition between the evolution of transient liquid structures generated in the spallation process and the rapid resolidification of the surface region of the target. The spallation-induced roughness is likely to play a key role in triggering the generation of high-frequency LIPSS upon irradiation by multiple laser pulses.

Topotaxial reactions during the genesis of oriented rutile/hematite intergrowths from Mwinilunga (Zambia)

NASA Astrophysics Data System (ADS)

Rečnik, Aleksander; Stanković, Nadežda; Daneu, Nina

2015-02-01

Oriented rutile/hematite intergrowths from Mwinilunga in Zambia were investigated by electron microscopy methods in order to resolve the complex sequence of topotaxial reactions. The specimens are composed of up to several-centimeter-large euhedral hematite crystals covered by epitaxially grown reticulated rutile networks. Following a top-down analytical approach, the samples were studied from their macroscopic crystallographic features down to subnanometer-scale analysis of phase compositions and occurring interfaces. Already, a simple morphological analysis indicates that rutile and hematite are met near the orientation relationship. However, a more detailed structural analysis of rutile/hematite interfaces using electron diffraction and high-resolution transmission electron microscopy (HRTEM) has shown that the actual relationship between the rutile and hosting hematite is in fact . The intergrowth is dictated by the formation of equilibrium interfaces leading to 12 possible directions of rutile exsolution within a hematite matrix and 144 different incidences between the intergrown rutile crystals. Analyzing the potential rutile-rutile interfaces, these could be classified into four classes: (1) non-crystallographic contacts at 60° and 120°, (2) {101} twins with incidence angles of 114.44° and their complementaries at 65.56°, (3) {301} twins at 54.44° with complementaries at 125.56° and (4) low-angle tilt boundaries at 174.44° and 5.56°. Except for non-crystallographic contacts, all other rutile-rutile interfaces were confirmed in Mwinilunga samples. Using a HRTEM and high-angle annular dark-field scanning TEM methods combined with energy-dispersive X-ray spectroscopy, we identified remnants of ilmenite lamellae in the vicinity of rutile exsolutions, which were an important indication of the high-T formation of the primary ferrian-ilmenite crystals. Another type of exsolution process was observed in rutile crystals, where hematite precipitates topotaxially exsolved from Fe-rich parts of rutile through intermediate Guinier-Preston zones, characterized by tripling the {101} rutile reflections. Unlike rutile exsolutions in hematite, hematite exsolutions in rutile form equilibrium interfaces. The overall composition of our samples indicates that the ratio between ilmenite and hematite in parent ferrian-ilmenite crystals was close to Ilm67Hem33, typical for Fe-Ti-rich differentiates of mafic magma. The presence of ilmenite lamellae indicates that the primary solid solution passed the miscibility gap at 900 °C. Subsequent exsolution processes were triggered by surface oxidation of ferrous iron and remobilization of cations within the common oxygen sublattice. Based on nanostructural analysis of the samples, we identified three successive exsolution processes: (1) exsolution of ilmenite lamellae from the primary ferrian-ilmenite crystals, (2) exsolution of rutile lamellae from ilmenite and (3) exsolution of hematite precipitates from Fe-rich rutile lamellae. All observed topotaxial reactions appear to be a combined function of temperature and oxygen fugacity, fO2.

Mineral and organic matrix interaction in normally calcifying tendon visualized in three dimensions by high-voltage electron microscopic tomography and graphic image reconstruction

NASA Technical Reports Server (NTRS)

Landis, W. J.; Song, M. J.; Leith, A.; McEwen, L.; McEwen, B. F.

1993-01-01

To define the ultrastructural accommodation of mineral crystals by collagen fibrils and other organic matrix components during vertebrate calcification, electron microscopic 3-D reconstructions were generated from the normally mineralizing leg tendons from the domestic turkey, Meleagris gallopavo. Embedded specimens containing initial collagen mineralizing sites were cut into 0.5-micron-thick sections and viewed and photographed at 1.0 MV in the Albany AEI-EM7 high-voltage electron microscope. Tomographic 3-D reconstructions were computed from a 2 degree tilt series of micrographs taken over a minimum angular range of +/- 60 degrees. Reconstructions of longitudinal tendon profiles confirm the presence of irregularly shaped mineral platelets, whose crystallographic c-axes are oriented generally parallel to one another and directed along the collagen long axes. The reconstructions also corroborate observations of a variable crystal length (up to 170 nm measured along crystallographic c-axes), the presence of crystals initially in either the hole or overlap zones of collagen, and crystal growth in the c-axis direction beyond these zones into adjacent overlap and other hole regions. Tomography shows for the first time that crystal width varies (30-45 nm) but crystal thickness is uniform (approximately 4-6 nm at the resolution limit of tomography); more crystals are located in the collagen hole zones than in the overlap regions at the earliest stages of tendon mineralization; the crystallographic c-axes of the platelets lie within +/- 15-20 degrees of one another rather than being perfectly parallel; adjacent platelets are spatially separated by a minimum of 4.2 +/- 1.0 nm; crystals apparently fuse in coplanar alignment to form larger platelets; development of crystals in width occurs to dimensions beyond single collagen hole zones; and a thin envelope of organic origin may be present along or just beneath the surfaces of individual mineral platelets. Implicit in the results is that the formation of crystals occurs at different sites and times by independent nucleation events in local regions of collagen. These data provide the first direct visual evidence from 3-D imaging describing the size, shape, orientation, and growth of mineral crystals in association with collagen of a normally mineralizing vertebrate tissue. They support concepts that c-axial crystal growth is unhindered by collage hole zone dimensions, that crystals are organized in the tendon in a series of generally parallel platelets, and that crystal growth in width across collagen fibrils may follow channels or grooves formed by adjacent hole zones in register.

Functionalization of semiconductors for biosensing applications

NASA Astrophysics Data System (ADS)

Estephan, E.; Larroque, C.; Martineau, P.; Cloitre, T.; Gergely, Cs.

2007-05-01

Functionalization of semiconductors (SC) has been widely used for various electronic, photonic and biomedical applications. In this paper, we report on selective functionalization achieved by peptides that reveal specific recognition of the SC surfaces. A M13 bacteriophage library was used to screen 10 10 different 12-mer peptide on various SC substrates to successfully isolate after 3 cycles one specific peptide for the majority of semiconductors. Our results conclude that GaAs(100) and GaN(0001) retain the same sequence of 12-mer peptide, suggesting that the specificity does not depend on the crystallographic structure but it depends on the chemical composition and the electronegativity of the surface, thus on the orientation of the material. We also note the presence of at least one proline (Pro) amino acid in each peptide, and the presence of the histidine (His) in the specific peptides for the II-VI class SC. Pro imprints a constraint to the peptide to facilitate adhesion to the surface, whereas the basic side chain His is known for its affinity towards some of the elements of class II SC. Finally, fluorescence microscopy has been employed to demonstrate the preferential attachment of the peptide to their specific SC surface in close proximity to a surface of different chemical and structural composition. The use of selected peptides expressed by phage display can be extended to encompass a variety of nanostructured semiconductor based devices.

Anisotropy of magnetic susceptibility versus lattice- and shape-preferred orientation in the Lac Tio hemo-ilmenite ore body (Grenville province, Quebec)

NASA Astrophysics Data System (ADS)

Bolle, Olivier; Charlier, Bernard; Bascou, Jérôme; Diot, Hervé; McEnroe, Suzanne A.

2014-08-01

The Lac Tio hemo-ilmenite ore body crops out in the outer portion of the 1.06 Ga Lac Allard anorthosite, a member of the Havre-Saint-Pierre anorthosite suite from the Grenville province of North America. It is made up of ilmenitite (commonly with more than 95% hemo-ilmenite) associated with noritic lithologies and anorthosite. The present study compares the magnetic fabric of the ore body, as deduced from anisotropy of magnetic susceptibility (AMS) measurements, with the crystallographic and shape fabrics, obtained from lattice-preferred orientation (LPO) and shape-preferred orientation (SPO) measurements made using electron backscattered diffraction (EBSD) and 3D image analysis, respectively. Room-temperature hysteresis measurements, thermomagnetic curves and values of the bulk magnetic susceptibility reveal a magnetic mineralogy dominated by a mixed contribution of hemo-ilmenite and magnetite. The hemo-ilmenite grains display a LPO characterized by a strong preferred orientation of the basal (0001) plane of ilmenite along which hematite was exsolved. This LPO and the magnetic fabric fit well (angle between the crystallographic c-axis and the axis of minimum susceptibility ≤ ca. 15° for most samples), and the latter is thus strongly influenced by the hemo-ilmenite magneto-crystalline anisotropy. A magnetite SPO, concordant with the hemo-ilmenite LPO, may also influence and even dominate the magnetic fabric. The rock shape fabric is coaxial with the magnetic fabric that can thus be used to perform detailed structural mapping. Interpretation of the magnetic fabric and field structural data suggests that the Lac Tio ore body would be a sag point at the margin of the Lac Allard anorthosite, deformed by ballooning during the final stage of diapiric emplacement of the anorthosite body.

First-principles study of the α-ω phase transformation in Ti and Zr coupled to slip modes

NASA Astrophysics Data System (ADS)

Kumar, Anil; Bronkhorst, Curt A.; Lookman, Turab

2018-01-01

We present first-principles density functional theory calculations to study the α-ω phase transformation in Ti and Zr and its coupling to slip modes of the two phases. We first investigate the relative energetics of all possible slip systems in the α and ω phases to predict the dominant slip system that is activated during a plastic deformation under an arbitrary load. Using this and the crystallographic orientation relationships between α and ω phases, we construct low energy α/ω interfaces and study the energetics of the slip system at the interface between α and ω to compare to the slip systems in the bulk phases. We find that for a particular crystallographic orientation relationship, where (basal) α∥(prismatic-II)ω , and [a] α∥[c] ω , the slip at the interface is preferred compared to its bulk counterparts. This implies that the plastically deformed α/ω phase with this orientation relationship prefers to retain the interface (or coexisting phases) than transforming back to the pure phase after unloading. This is consistent with the observation that the ω-phase is retained in samples loaded in flyer plate experiments or under high-pressure torsion. Furthermore, calculation of the energy barrier for α to ω phase transformation as a function of glide at the α/ω interface shows significant coupling between the α-ω phase transformation and slip modes in Ti and Zr.

On the formation and functions of high and very high magnesium calcites in the continuously growing teeth of the echinoderm Lytechinus variegatus: development of crystallinity and protein involvement.

PubMed

Veis, Arthur; Stock, Stuart R; Alvares, Keith; Lux, Elizabeth

2011-01-01

Sea urchin teeth grow continuously and develop a complex mineralized structure consisting of spatially separate but crystallographically aligned first stage calcitic elements of high Mg content (5-15 mol% mineral). These become cemented together by epitaxially oriented second stage very high Mg calcite (30-40 mol% mineral). In the tooth plumula, ingressing preodontoblasts create layered cellular syncytia. Mineral deposits develop within membrane-bound compartments between cellular syncytial layers. We seek to understand how this complex tooth architecture is developed, how individual crystalline calcitic elements become crystallographically aligned, and how their Mg composition is regulated. Synchrotron microbeam X-ray scattering was performed on live, freshly dissected teeth. We observed that the initial diffracting crystals lie within independent syncytial spaces in the plumula. These diffraction patterns match those of mature tooth calcite. Thus, the spatially separate crystallites grow with the same crystallographic orientation seen in the mature tooth. Mineral-related proteins from regions with differing Mg contents were isolated, sequenced, and characterized. A tooth cDNA library was constructed, and selected matrix-related proteins were cloned. Antibodies were prepared and used for immunolocaliztion. Matrix-related proteins are acidic, phosphorylated, and associated with the syncytial membranes. Time-of-flight secondary ion mass spectroscopy of various crystal elements shows unique amino acid, Mg, and Ca ion distributions. High and very high Mg calcites differ in Asp content. Matrix-related proteins are phosphorylated. Very high Mg calcite is associated with Asp-rich protein, and it is restricted to the second stage mineral. Thus, the composition at each part of the tooth is related to architecture and function. Copyright © 2011 S. Karger AG, Basel.

The preferential orientation and lattice misfit of the directionally solidified Fe-Al-Ta eutectic composite

NASA Astrophysics Data System (ADS)

Cui, Chunjuan; Wang, Pei; Yang, Meng; Wen, Yagang; Ren, Chiqiang; Wang, Songyuan

2018-01-01

Fe-Al intermetallic compound has been paid more attentions recently in many fields such as aeronautic, aerospace, automobile, energy and chemical engineering, and so on. In this paper Fe-Al-Ta eutectic was prepared by a modified Bridgman directional solidification technique, and it is found that microstructure of the Fe-Al-Ta eutectic alloy transforms from the broken-lamellar eutectic to cellular eutectic with the increase of the solidification rate. In the cellular eutectic structure, the fibers are parallel to each other within the same grain, but some fibers are deviated from the original orientation at the grain boundaries. To study the crystallographic orientation relationship (OR) between the two phases, the preferential orientation of the Fe-Al-Ta eutectic alloy at the different solidification rates was studied by Selected Area Electron Diffraction (SAED). Moreover, the lattice misfit between Fe2Ta(Al) Laves phase and Fe(Al,Ta) matrix phase was calculated.

Effect of microstructural anisotropy on fracture toughness of hot rolled 13Cr ODS steel - The role of primary and secondary cracking

NASA Astrophysics Data System (ADS)

Das, A.; Viehrig, H. W.; Bergner, F.; Heintze, C.; Altstadt, E.; Hoffmann, J.

2017-08-01

ODS steels have been known to exhibit anisotropic fracture behaviour and form secondary cracks. In this work, the factors responsible for the anisotropic fracture behaviour have been investigated using scanning electron microscopy and electron backscatter microscopy. Fracture toughness of hot rolled 13Cr ODS steel was determined using unloading compliance method for L-T and T-L orientations at various temperatures. L-T orientation had higher fracture toughness than T-L orientation and also contained more pronounced secondary cracking. Secondary cracks appeared at lower loads than primary cracks in both orientations. Primary crack propagation was found to be preferentially through fine grains in a bimodal microstructure. Grains were aligned and elongated the most towards rolling direction followed by T and S directions resulting in fracture anisotropy. Crystallographic texture and preferential alignment of Ti enriched particles parallel to rolling direction also contributed towards fracture anisotropy.

Calibrated work function mapping by Kelvin probe force microscopy

NASA Astrophysics Data System (ADS)

Fernández Garrillo, Pablo A.; Grévin, Benjamin; Chevalier, Nicolas; Borowik, Łukasz

2018-04-01

We propose and demonstrate the implementation of an alternative work function tip calibration procedure for Kelvin probe force microscopy under ultrahigh vacuum, using monocrystalline metallic materials with known crystallographic orientation as reference samples, instead of the often used highly oriented pyrolytic graphite calibration sample. The implementation of this protocol allows the acquisition of absolute and reproducible work function values, with an improved uncertainty with respect to unprepared highly oriented pyrolytic graphite-based protocols. The developed protocol allows the local investigation of absolute work function values over nanostructured samples and can be implemented in electronic structures and devices characterization as demonstrated over a nanostructured semiconductor sample presenting Al0.7Ga0.3As and GaAs layers with variable thickness. Additionally, using our protocol we find that the work function of annealed highly oriented pyrolytic graphite is equal to 4.6 ± 0.03 eV.

Optimization of PZT Thin Film Crystalline Orientation Through Optimization of TiO2/Pt Templates

DTIC Science & Technology

2011-01-01

with 90% textured volume fraction, which is expected to improve electrical properties of the PZT films. 15. SUBJECT TERMS Sputter film, Pt...INTENTIONALLY LEFT BLANK. 1 1. Introduction A wide variety of the physical properties of materials ...device fabrication. Because the Pt electrode crystallographic texture acts as a template for PZT film growth, the properties of ferroelectric PZT

Fretting Stresses in Single Crystal Superalloy Turbine Blade Attachments

NASA Technical Reports Server (NTRS)

Arakere, Nagaraj K.; Swanson, Gregory

2000-01-01

Single crystal nickel base superalloy turbine blades are being utilized in rocket engine turbopumps and turbine engines because of their superior creep, stress rupture, melt resistance and thermomechanical fatigue capabilities over polycrystalline alloys. Currently the most widely used single crystal nickel base turbine blade superalloys are PWA 1480/1493 and PWA 1484. These alloys play an important role in commercial, military and space propulsion systems. High Cycle Fatigue (HCF) induced failures in aircraft gas turbine and rocket engine turbopump blades is a pervasive problem. Blade attachment regions are prone to fretting fatigue failures. Single crystal nickel base superalloy turbine blades are especially prone to fretting damage because the subsurface shear stresses induced by fretting action at the attachment regions can result in crystallographic initiation and crack growth along octahedral planes. Furthermore, crystallographic crack growth on octahedral planes under fretting induced mixed mode loading can be an order of magnitude faster than under pure mode I loading. This paper presents contact stress evaluation in the attachment region for single crystal turbine blades used in the NASA alternate Advanced High Pressure Fuel Turbo Pump (HPFTP/AT) for the Space Shuttle Main Engine (SSME). Single crystal materials have highly orthotropic properties making the position of the crystal lattice relative to the part geometry a significant factor in the overall analysis. Blades and the attachment region are modeled using a large-scale 3D finite element (FE) model capable of accounting for contact friction, material orthotrophy, and variation in primary and secondary crystal orientation. Contact stress analysis in the blade attachment regions is presented as a function of coefficient of friction and primary and secondary crystal orientation, Stress results are used to discuss fretting fatigue failure analysis of SSME blades. Attachment stresses are seen to reach peak values at locations where fretting cracks have been observed. Fretting stresses at the attachment region are seen to vary significantly as a function of crystal orientation. Attempts to adapt techniques used for estimating fatigue life in the airfoil region, for life calculations in the attachment region, are presented. An effective model for predicting crystallographic crack initiation under mixed mode loading is required for life prediction under fretting action.

Grain orientations and grain boundaries in tungsten nonotendril fuzz grown under divertor-like conditions

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

Parish, Chad M.; Wang, Kun; Doerner, Russel P.

2016-09-19

We grew nanotendril “fuzz” on tungsten via plasma exposure and performed transmission Kikuchi diffraction (tKD) in scanning electron microscopy of isolated nanotendrils. 900 °C, 10 23 He/m 2sec, 4 × 10 26 He/m 2 exposure of tungsten produced a deep and fully developed nanotendril mat. tKD of isolated nanotendrils indicated that there was no preferred crystallographic direction oriented along the long axes of the tendrils, and the grain boundary character showed slightly preferential orientations. In conclusion, tendril growth is sufficiently non-equilibrium to prevent any preference of growth direction to manifest measurably, and that new high-angle boundaries (with new grains andmore » grain-growth axes) nucleate randomly along the tendrils during growth.« less

Determining heterogeneous slip activity on multiple slip systems from single crystal orientation pole figures

DOE PAGES

Pagan, Darren C.; Miller, Matthew P.

2016-09-01

A new experimental method to determine heterogeneity of shear strains associated with crystallographic slip in the bulk of ductile, crystalline materials is outlined. The method quantifies the time resolved evolution of misorientation within plastically deforming crystals using single crystal orientation pole figures (SCPFs) measured in-situ with X-ray diffraction. A multiplicative decomposition of the crystal kinematics is used to interpret the distributions of lattice plane orientation observed on the SCPFs in terms of heterogeneous slip activity (shear strains) on multiple slip systems. Here, to show the method’s utility, the evolution of heterogeneous slip is quantified in a silicon single crystal plasticallymore » deformed at high temperature at multiple load steps, with slip activity in sub-volumes of the crystal analyzed simultaneously.« less

Giant strain with ultra-low hysteresis and high temperature stability in grain oriented lead-free K0.5Bi0.5TiO3-BaTiO3-Na0.5Bi0.5TiO3 piezoelectric materials

PubMed Central

Maurya, Deepam; Zhou, Yuan; Wang, Yaojin; Yan, Yongke; Li, Jiefang; Viehland, Dwight; Priya, Shashank

2015-01-01

We synthesized grain-oriented lead-free piezoelectric materials in (K0.5Bi0.5TiO3-BaTiO3-xNa0.5Bi0.5TiO3 (KBT-BT-NBT) system with high degree of texturing along the [001]c (c-cubic) crystallographic orientation. We demonstrate giant field induced strain (~0.48%) with an ultra-low hysteresis along with enhanced piezoelectric response (d33 ~ 190pC/N) and high temperature stability (~160°C). Transmission electron microscopy (TEM) and piezoresponse force microscopy (PFM) results demonstrate smaller size highly ordered domain structure in grain-oriented specimen relative to the conventional polycrystalline ceramics. The grain oriented specimens exhibited a high degree of non-180° domain switching, in comparison to the randomly axed ones. These results indicate the effective solution to the lead-free piezoelectric materials. PMID:25716551

Giant strain with ultra-low hysteresis and high temperature stability in grain oriented lead-free K₀̣₅Bi₀̣₅TiO₃-BaTiO₃-Na₀̣₅Bi₀̣₅TiO₃ piezoelectric materials

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

Maurya, Deepam; Zhou, Yuan; Wang, Yaojin

2015-02-26

We synthesized grain-oriented lead-free piezoelectric materials in (K₀̣₅Bi₀̣₅TiO₃-BaTiO₃-xNa₀̣₅Bi₀̣₅TiO₃ (KBT-BT-NBT) system with high degree of texturing along the [001]c (c-cubic) crystallographic orientation. We demonstrate giant field induced strain (~0.48%) with an ultra-low hysteresis along with enhanced piezoelectric response (d₃₃ ~ 190pC/N) and high temperature stability (~160°C). Transmission electron microscopy (TEM) and piezoresponse force microscopy (PFM) results demonstrate smaller size highly ordered domain structure in grain-oriented specimen relative to the conventional polycrystalline ceramics. The grain oriented specimens exhibited a high degree of non-180° domain switching, in comparison to the randomly axed ones. These results indicate the effective solution to the lead-free piezoelectricmore » materials.« less

Mechanism of competitive grain growth in a curvilinear channel of crystal-sorter during the orientational solidification of nickel-based heat-resistant alloy

NASA Astrophysics Data System (ADS)

Monastyrskiy, V. P.; Pozdnyakov, A. N.; Ershov, M. Yu.; Monastyrskiy, A. V.

2017-07-01

Using numerical simulation in the ProCAST program complex, the conditions of the solidification of heat-resistant nickel alloy in curvilinear channels of a ceramic mold have been investigated. It has been shown that, in practically important cases, the vector of the temperature gradient is oriented along the axis of the curvilinear channel. In a spiral crystal selector, a cyclic change in the preferred direction of growth occurs because of the cyclic change in the direction of the vector of the temperature gradient. The fact that the vector of the temperature gradient is almost always directed along the axis of the curvilinear channel makes it possible to govern the orientation of the vector of the temperature gradient in space and, therefore, to obtain a grain with the preferred crystallographic orientation. Based on the results of this investigation, a method of the grain selection with a desired azimuthal orientation is proposed.

Surface diffusivity measurements on 8mol.% yttrium oxide-zirconia bicrystals via grain boundary grooving experiments

NASA Astrophysics Data System (ADS)

Nassirou, Maissarath

Thermal grooving at grain boundaries (GBs) is a capillary-driven evolution of surface topography in the region where the grain boundary emerges at a free surface. The study of these topographic changes can provide insight into surface energetics, and in our particular case, the measurement of surface diffusivity. We have measured the surface diffusion coefficient of 8mol% Y 2O3-ZrO2 by studying the formation of thermal grooves. We studied a total of five bicrystals, with well defined orientation relationships; random [110] -60°, random [001] -30°, Sigma13 [001]/{510}, Sigma13 [001]/{320}, Sigma5 [001]/{210}. Our calculations employed the Herring relation (1951), in which the variation in the chemical potential is related to changes in topography. The samples were annealed at 1300°C and 1400°C for various period of time. Atomic Force Microscopy was used to determine the exact geometry of the thermal grooves. A first approach consisted of estimating the diffusion coefficient by using Mullins' equation. yx=0= dsDs1/ 4gb2g s12G 5/4( WkTgs) 1/4t 1/4 Where y(x =0) is the groove depth at the GB triple junction, O is the atomic volume, gs is the surface tension, gb is the grain boundary surface energy, ds is the thickness of the diffusion layer, t is the annealing time, and Ds is the surface diffusion coefficient. In Mullins' derivation, the atomic structure of the surface was ignored and it was assumed that the surface energy is independent of crystallographic orientation. In the case of zirconia, the surface energy is anisotropic. We will describe in this work a new approach to measuring surface diffusivity which accounts for the surface energy anisotropy. The study of these bicrystals will emphasize the effect of grain boundary structure on the surface diffusion coefficient, and it is for that purpose that we selected bicrystals with different tilt axes and angles. The results obtained using the equation set we have developed will be compared to those obtained by Mullins, and we show that the anisotropic groove evolution, even when perfectly symmetrical, is much slower than the corresponding isotropic case.

Angle-dependent electron spin resonance of YbRh2Si2 measured with planar microwave resonators and in-situ rotation

NASA Astrophysics Data System (ADS)

Bondorf, Linda; Beutel, Manfred; Thiemann, Markus; Dressel, Martin; Bothner, Daniel; Sichelschmidt, Jörg; Kliemt, Kristin; Krellner, Cornelius; Scheffler, Marc

2018-05-01

We present a new experimental approach to investigate the magnetic properties of the anisotropic heavy-fermion system YbRh2Si2 as a function of crystallographic orientation. Angle-dependent electron spin resonance (ESR) measurements are performed at a low temperature of 1.6 K and at an ESR frequency of 4.4 GHz utilizing a superconducting planar microwave resonator in a 4He-cryostat in combination with in-situ sample rotation. The obtained ESR g-factor of YbRh2Si2 as a function of the crystallographic angle is consistent with results of previous measurements using conventional ESR spectrometers at higher frequencies and fields. Perspectives to implement this experimental approach into a dilution refrigerator and to reach the magnetically ordered phase of YbRh2Si2 are discussed.

Constitutive and life modeling of single crystal blade alloys for root attachment analysis

NASA Technical Reports Server (NTRS)

Meyer, T. G.; Mccarthy, G. J.; Favrow, L. H.; Anton, D. L.; Bak, Joe

1988-01-01

Work to develop fatigue life prediction and constitutive models for uncoated attachment regions of single crystal gas turbine blades is described. At temperatures relevant to attachment regions, deformation is dominated by slip on crystallographic planes. However, fatigue crack initiation and early crack growth are not always observed to be crystallographic. The influence of natural occurring microporosity will be investigated by testing both hot isostatically pressed and conventionally cast PWA 1480 single crystal specimens. Several differnt specimen configurations and orientations relative to the natural crystal axes are being tested to investigate the influence of notch acuity and the material's anisotropy. Global and slip system stresses in the notched regions were determined from three dimensional stress analyses and will be used to develop fatigue life prediction models consistent with the observed lives and crack characteristics.

Effect of Sn Grain Orientation on the Cu6Sn5 Formation in a Sn-Based Solder Under Current Stressing

NASA Astrophysics Data System (ADS)

Lin, Chih-Fan; Lee, Shang-Hua; Chen, Chih-Ming

2012-08-01

A SnAgCu-based solder stripe between two Cu electrodes is current stressed with a density of 5 × 104 A/cm2 at 393 K (120 °C). After current stressing for 24 hours, electromigration induces the Cu dissolution from the cathode-side Cu electrode, leading to the Cu6Sn5 formation in the solder stripe. Very interestingly, the Cu6Sn5 phase is selectively formed within a specific Sn grain. Electron backscattering diffraction analysis indicates the crystallographic orientations of Sn grains play an important role in the selective Cu6Sn5 formation.

AK-cut crystal resonators

NASA Technical Reports Server (NTRS)

Kahan, A.; Euler, F. K.

1983-01-01

Calculations have predicted the existence of crystallographically doubly rotated quartz orientations with turnover temperatures which are considerably less sensitive to angular misorientation then comparable AT- or BT-cuts. These crystals are arbitrarily designated as the AK-cut. Experimental data is given for seven orientations, phi-angle variations between 30-46 deg and theta-angle variations between 21-28 deg measured on 3.3-3.4 MHz fundamental mode resonators vibrating in the thickness shear c-mode. The experimental turnover temperatures of these resonators are between 80 C and 150 C, in general agreement with calculated values. The normalized frequency change as a function of temperature has been fitted with a cubic equation.

Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy

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

Wang, L.; Zheng, Z.; Phukan, H.

Knowledge of the critical resolved shear stress (CRSS) values of different slip modes is important for accurately modeling plastic deformation of hexagonal materials. Here, we demonstrate that CRSS can be directly measured with an in-situ high energy X-ray diffraction microscopy (HEDM) experiment. A commercially pure Ti tensile specimen was deformed up to 2.6% strain. In-situ far-field HEDM experiments were carried out to track the evolution of crystallographic orientations, centers of masses, and stress states of 1153 grains in a material volume of 1.1mm×1mm×1mm. Predominant prismatic slip was identified in 18 grains, where the orientation change occurred primarily by rotation aroundmore » the c-axis during specimen deformation. By analyzing the resolved shear stress on individual slip systems, the estimated CRSS for prismatic slip is 96±18 MPa. Predominant basal slip was identified in 22 other grains, where the 2 orientation change occurred primarily by tilting the c-axis about an axis in the basal plane. The estimated CRSS for basal slip is 127±33 MPa. The ratio of CRSS basal/CRSS prismatic is in the range of 1.7-2.1. From indirect assessment, the CRSS for pyramidal < c+a > slip is likely greater than 240MPa. Lastly, grain size and free surface effects on the CRSS value in different grains are also examined.« less

Direct measurement of critical resolved shear stress of prismatic and basal slip in polycrystalline Ti using high energy X-ray diffraction microscopy

DOE PAGES

Wang, L.; Zheng, Z.; Phukan, H.; ...

2017-05-07

Knowledge of the critical resolved shear stress (CRSS) values of different slip modes is important for accurately modeling plastic deformation of hexagonal materials. Here, we demonstrate that CRSS can be directly measured with an in-situ high energy X-ray diffraction microscopy (HEDM) experiment. A commercially pure Ti tensile specimen was deformed up to 2.6% strain. In-situ far-field HEDM experiments were carried out to track the evolution of crystallographic orientations, centers of masses, and stress states of 1153 grains in a material volume of 1.1mm×1mm×1mm. Predominant prismatic slip was identified in 18 grains, where the orientation change occurred primarily by rotation aroundmore » the c-axis during specimen deformation. By analyzing the resolved shear stress on individual slip systems, the estimated CRSS for prismatic slip is 96±18 MPa. Predominant basal slip was identified in 22 other grains, where the 2 orientation change occurred primarily by tilting the c-axis about an axis in the basal plane. The estimated CRSS for basal slip is 127±33 MPa. The ratio of CRSS basal/CRSS prismatic is in the range of 1.7-2.1. From indirect assessment, the CRSS for pyramidal < c+a > slip is likely greater than 240MPa. Lastly, grain size and free surface effects on the CRSS value in different grains are also examined.« less

Ultralow surface recombination velocity in InP nanowires probed by terahertz spectroscopy.

PubMed

Joyce, Hannah J; Wong-Leung, Jennifer; Yong, Chaw-Keong; Docherty, Callum J; Paiman, Suriati; Gao, Qiang; Tan, H Hoe; Jagadish, Chennupati; Lloyd-Hughes, James; Herz, Laura M; Johnston, Michael B

2012-10-10

Using transient terahertz photoconductivity measurements, we have made noncontact, room temperature measurements of the ultrafast charge carrier dynamics in InP nanowires. InP nanowires exhibited a very long photoconductivity lifetime of over 1 ns, and carrier lifetimes were remarkably insensitive to surface states despite the large nanowire surface area-to-volume ratio. An exceptionally low surface recombination velocity (170 cm/s) was recorded at room temperature. These results suggest that InP nanowires are prime candidates for optoelectronic devices, particularly photovoltaic devices, without the need for surface passivation. We found that the carrier mobility is not limited by nanowire diameter but is strongly limited by the presence of planar crystallographic defects such as stacking faults in these predominantly wurtzite nanowires. These findings show the great potential of very narrow InP nanowires for electronic devices but indicate that improvements in the crystallographic uniformity of InP nanowires will be critical for future nanowire device engineering.

A structural and electronic comparison of armchair and zigzag epitaxial graphene sidewall nanoribbons

NASA Astrophysics Data System (ADS)

Nevius, Meredith; Wang, F.; Palacio, I.; Celis, A.; Tejeda, A.; Taleb-Ibrahimi, A.; de Heer, W.; Berger, C.; Conrad, E.

2014-03-01

Graphene grown on sidewalls of trenches etched in SiC shows particular promise as a candidate for post-Si CMOS electronics because of its ballistic transport, exceptional mobilities, low intrinsic doping, and the opening of a large band gap. However, before definitive progress can be made toward epitaxial graphene-based transistors, we must fully understand the nuances of graphene ribbon growth on different SiC facets. We have now confirmed that sidewall ribbons grown in graphene's two primary crystallographic directions (``armchair'' and ``zigzag'') differ greatly in both structure and electronic band-structure. We present data from both geometries obtained using low-energy electron microscopy (LEEM), low-energy electron diffraction (LEED), angle-resolved photoemission spectroscopy (ARPES), photoemission electron microscopy (PEEM), micro-ARPES and dark-field micro-ARPES. We demonstrate that while graphene grows on stable facets of trenches oriented for armchair edge growth, trenches oriented for zigzag edge growth prefer narrow ribbons of graphene on the (0001) surface near the trench edge. The structure of these zigzag edge graphene ribbons is complex and paramount to understanding their transport. This work was supported by the NSF under grants DMR-1005880 and DMR-0820382, the W. M. Keck Foundation and the Partner University Fund from the Embassy of France

Scattering on a rectangular potential barrier in nodal-line Weyl semimetals

NASA Astrophysics Data System (ADS)

Khokhlov, D. A.; Rakhmanov, A. L.; Rozhkov, A. V.

2018-06-01

We investigate single-particle ballistic scattering on a rectangular barrier in the nodal-line Weyl semimetals. Since the system under study has a crystallographic anisotropy, the scattering properties are dependent on mutual orientation of the crystalline axis and the barrier. To account for the anisotropy, we examine two different barrier orientations. It is demonstrated that, for certain angles of incidence, the incoming particle passes through the barrier with probability of unity. This is a manifestation of the Klein tunneling, a familiar phenomenon in the context of graphene and semimetals with Weyl points. However, the Klein tunneling in the Weyl-ring systems is observed when the angle of incidence differs from 90∘, unlike the cases of graphene and Weyl-point semimetals. The reflectionless transmission also occurs for the so-called "magic angles." The values of the magic angles are determined by geometrical resonances between the barrier width and the de Broglie length of the scattered particle. In addition, we show that under certain conditions the wave function of the transmitted and reflected particles may be a superposition of two plane waves with unequal momenta. Such a feature is a consequence of the nontrivial structure of the isoenergy surfaces of the nodal-line semimetals. Conductance of the barrier is briefly discussed.

Ni-silicide growth kinetics in Si and Si/SiO2 core/shell nanowires.

PubMed

Ogata, K; Sutter, E; Zhu, X; Hofmann, S

2011-09-07

A systematic study of the kinetics of axial Ni silicidation of as-grown and oxidized Si nanowires (SiNWs) with different crystallographic orientations and core diameters ranging from ∼ 10 to 100 nm is presented. For temperatures between 300 and 440 °C the length of the total axial silicide intrusion varies with the square root of time, which provides clear evidence that the rate limiting step is diffusion of Ni through the growing silicide phase(s). A retardation of Ni-silicide formation for oxidized SiNWs is found, indicative of a stress induced lowering of the diffusion coefficients. Extrapolated growth constants indicate that the Ni flux through the silicided NW is dominated by surface diffusion, which is consistent with an inverse square root dependence of the silicide length on the NW diameter as observed for (111) orientated SiNWs. In situ TEM silicidation experiments show that NiSi(2) is the first forming phase for as-grown and oxidized SiNWs. The silicide-SiNW interface is thereby atomically abrupt and typically planar. Ni-rich silicide phases subsequently nucleate close to the Ni reservoir, which for as-grown SiNWs can lead to a complete channel break-off for prolonged silicidation due to significant volume expansion and morphological changes.

Ni-Silicide Growth Kinetics in Si and Si/SiO2 Core/Shell Nanowires

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

Hofmann, S.; Sutter, E.; Ogata, K.

A systematic study of the kinetics of axial Ni silicidation of as-grown and oxidized Si nanowires (SiNWs) with different crystallographic orientations and core diameters ranging from {approx} 10 to 100 nm is presented. For temperatures between 300 and 440 C the length of the total axial silicide intrusion varies with the square root of time, which provides clear evidence that the rate limiting step is diffusion of Ni through the growing silicide phase(s). A retardation of Ni-silicide formation for oxidized SiNWs is found, indicative of a stress induced lowering of the diffusion coefficients. Extrapolated growth constants indicate that the Nimore » flux through the silicided NW is dominated by surface diffusion, which is consistent with an inverse square root dependence of the silicide length on the NW diameter as observed for <111> orientated SiNWs. In situ TEM silicidation experiments show that NiSi{sub 2} is the first forming phase for as-grown and oxidized SiNWs. The silicide-SiNW interface is thereby atomically abrupt and typically planar. Ni-rich silicide phases subsequently nucleate close to the Ni reservoir, which for as-grown SiNWs can lead to a complete channel break-off for prolonged silicidation due to significant volume expansion and morphological changes.« less

Reconstruction of 3d grain boundaries from rock thin sections, using polarised light

NASA Astrophysics Data System (ADS)

Markus Hammes, Daniel; Peternell, Mark

2016-04-01

Grain boundaries affect the physical and chemical properties of polycrystalline materials significantly by initiating reactions and collecting impurities (Birchenall, 1959), and play an essential role in recrystallization (Doherty et al. 1997). In particular, the shape and crystallographic orientation of grain boundaries reveal the deformation and annealing history of rocks (Kruhl and Peternell 2002, Kuntcheva et al. 2006). However, there is a lack of non-destructive and easy-to-use computer supported methods to determine grain boundary geometries in 3D. The only available instrument using optical light to measure grain boundary angles is still the polarising microscope with attached universal stage; operated manually and time-consuming in use. Here we present a new approach to determine 3d grain boundary orientations from 2D rock thin sections. The data is recorded by using an automatic fabric analyser microscope (Peternell et al., 2010). Due to its unique arrangement of 9 light directions the highest birefringence colour due to each light direction and crystal orientation (retardation) can be determined at each pixel in the field of view. Retardation profiles across grain boundaries enable the calculation of grain boundary angle and direction. The data for all positions separating the grains are combined and further processed. In combination with the lateral position of the grain boundary, acquired using the FAME software (Hammes and Peternell, in review), the data is used to reconstruct a 3d grain boundary model. The processing of data is almost fully automatic by using MATLAB®. Only minor manual input is required. The applicability was demonstrated on quartzite samples, but the method is not solely restricted on quartz grains and other birefringent polycrystalline materials could be used instead. References: Birchenall, C.E., 1959: Physical Metallurgy. McGraw-Hill, New York. Doherty, R.D., Hughes, D.A., Humphreys, F.J., Jonas, J.J., Juul Jensen, D., Kassner, M.E., King, W.E., McNelley, T.R., McQueen, H.J., Rollett, A.D., 1997: Current issues in recrystallization: a review. Materials Science and Engineering A 238, 219-274. Hammes, D.M., Peternell, M., in review. FAME: Software for analysing rock microstructures. Computers & Geoscience. Kruhl, J.H., Peternell, M., 2002. The equilibration of high-angle grain boundaries in dynamically recrystallized quartz: the effect of crystallography and temperature. Journal of Structural Geology 24, 1125-1137. Kuntcheva, B., Kruhl, J.H. & Kunze, K., 2006. Crystallographic orientation of high-angle grain boundaries in dynamically recrystallized quartz: First results. Tectonophysics 421, 331-346. Peternell, M., Hasalová, P., Wilson, J.L., Piaziolo, S., Schulmann, K., 2010. Evaluating quartz crystallographic preferred orientations and the role of deformation partitioning using EBSD and fabric analyser techniques. Journal of Structural Geology 32, 803-817.

Site-discrimination by molecular imposters at dissymmetric molecular crystal surfaces

NASA Astrophysics Data System (ADS)

Poloni, Laura N.

The organization of atoms and molecules into crystalline forms is ubiquitous in nature and has been critical to the development of many technologies on which modern society relies. Classical crystal growth theory can describe atomic crystal growth, however, a description of molecular crystal growth is lacking. Molecular crystals are often characterized by anisotropic intermolecular interactions and dissymmetric crystal surfaces with anisotropic growth rates along different crystallographic directions. This thesis describes combination of experimental and computational techniques to relate crystal structure to surface structure and observed growth rates. Molecular imposters, also known as tailor-made impurities, can be used to control crystal growth for practical applications such as inhibition of pathological crystals, but can also be used to understand site specificity at crystal growth surfaces. The first part of this thesis builds on previous real-time in situ atomic force microscopy (AFM) observations of dislocation-actuated growth on the morphologically significant face of hexagonal L-cystine crystals, which aggregate in vivo to form kidney stones in patients suffering from cystinuria. The inhibitory effect of various L-cystine structural mimics (a.k.a. molecular imposters) was investigated through experimental and computational methods to identify the key structural factors responsible for molecular recognition between molecular imposters and L-cystine crystal surface sites. The investigation of L-cystine crystal growth in the presence of molecular imposters through a combination of kinetic analysis using in situ AFM, morphology analysis and birefringence measurements of bulk crystals, and molecular modeling of imposter binding to energetically inequivalent surface sites revealed that different molecular imposters inhibited crystal growth by a Cabrera-Vermilyea pinning mechanism and that imposters bind to a single binding site on the dissymmetric {1000} L-cystine surfaces. Collectively, these findings identify the key structural factors responsible for molecular recognition between molecular imposters and L-cystine crystal step sites, thereby articulating a strategy for stone prevention based on molecular design. The second part of this thesis describes the crystal growth and inhibition of a P2X3 receptor antagonist, denoted as DAPSA, recently reported as a non-opioid treatment of chronic pain. The low solubility of this compound results in the formation of drug-induced renal calculi (a.k.a. xenostones). in situ AFM of the morphologically significant (011) DAPSA surface revealed dislocation-actuated growth spirals with an anisotropic morphology, behavior that can be attributed to the non-uniform rate of solute attachment to eight crystallographically unique steps of the spiral, a direct consequence of the dissymmetry of this crystal surface. Eighteen molecular imposters were selected from the screening library to systematically investigate the roles of imposter substitute position, size, and functionality on the step velocities along the eight unique crystallographic directions. A non-uniform reduction in step velocities was observed, signaling site discrimination of imposter binding that can be attributed to stereochemical recognition of the imposters at specific crystal sites. The anisotropy of growth inhibition observed in the presence of the various imposters is consistent with binding energies calculated for the thirty-two crystallographically unique kink sites on steps advancing along predominant growth directions. These results provide insight to the design of growth inhibitors for molecular crystalline solids with complex and dissymmetric surfaces, while also suggesting a strategy for formulations containing congeners that can prevent harmful crystal growth in human renal structures. The last two crystalline systems discussed in this thesis are two isomorphous crystal systems that are ideal for the study of impurity incorporation at dissymmetric surfaces because their morphology is dominated by dissymmetric {101} growth faces. Growth processes on the dissymmetric (101) surfaces of these crystalline systems were investigated using metadynamics simulations to determine the free energy of adsorption for solute and impurity attachment to different flat, stepped, and kinked (101) surface terminations. Results suggest that growth occurs via a non-Kossel crystal growth mechanism, and highlights the need for dissymmetric surface structures (i.e. steps and kinks) for a higher fidelity in the orientation of adsorbed molecules. Overall, the results presented in this thesis suggest that growth of molecular crystals, particularly at dissymmetric surfaces, is complex and requires the combination of several experimental and computational techniques to decipher the mechanisms responsible for growth phenomena. The use of molecular imposters to inhibit growth can be useful for the development of therapeutics for pathological crystals, but can also inform processes by which crystal growth occurs at complex surfaces as a result of their site selectivity.

Anisotropic Fermi surface and quantum limit transport in high mobility three-dimensional Dirac semimetal Cd 3As 2

DOE PAGES

Zhao, Yanfei; Liu, Haiwen; Zhang, Chenglong; ...

2015-09-16

Three-dimensional (3D) topological Dirac semimetals have a linear dispersion in the 3D momentum space and are viewed as the 3D analogues of graphene. Here, we report angle dependent magnetotransport on the newly revealed Cd 3As 2 single crystals and clearly show how the Fermi surface evolves with crystallographic orientations. Remarkably, when the magnetic field lies in [112] or [44more » $$\\bar{1}$$] axis, magnetoresistance oscillations with only single period are present. However, the oscillation shows double periods when the field is applied along [1$$\\bar{1}$$0] direction. Moreover, aligning the magnetic field at certain directions also gives rise to double period oscillations. We attribute the observed anomalous oscillation behavior to the sophisticated geometry of Fermi surface and illustrate a complete 3D Fermi surfaces with two nested anisotropic ellipsoids around the Dirac points. Additionally, a sub-millimeter mean free path at 6 K is found in Cd 3As 2 crystals, indicating ballistic transport in this material. By measuring the magnetoresistance up to 60 T, we reach the quantum limit (n = 1 Landau level) at about 43 T. Lastly, these results improve the knowledge of the Dirac semimetal material Cd 3As 2, and also pave the way for proposing new electronic applications based on 3D Dirac materials.« less

New piezoelectric materials for SAW filters

NASA Astrophysics Data System (ADS)

Anghelescu, Adrian; Nedelcu, Monica

2010-11-01

Scientific research of surface acoustic wave (SAW) devices had an early start by the end of 1960s and led to the development of high frequency and small size piezo devices. A sustained effort was dedicated for these components to be transformed into many more interesting applications for telecom market. Recently the employment of new piezo materials and crystallographic orientations open new opportunities for SAW filters. New piezoelectric crystals of gallium orthophosphate (GaPO4) provide higher electromechanical coupling than quartz, while maintaining temperature compensated characteristics similar to quartz. Based on this material phase transition of 970°C, development of new piezo devices to operate at higher temperatures up to 800°C can be done. SAW velocities about 30% lower than ST-X quartz, favors smaller and more compact devices. Other advantages of GaPO4 are: stability with high resistance to stress induced twinning, 3~4 times higher electromechanical coupling than quartz and existence of SAW temperature compensated orientations. Another family of new materials of the trigonal 32 class has received much attention recently because of their temperature behavior similar to quartz and the promise of higher electromechanical coupling coefficients. It is the family of langasite (LGS, La3Ga5SiO14), langatate (LGT, La3Ga5.5Ta0.5O14) and langanite (La3Ga5.5Nb0.5O14). Langasite crystals, easier to obtain and with the value of electromechanical coupling coefficient intermediate between quartz and lithium tantalate (k2=0.32% for 0°, 140°, 22.5° orientation and k2=0.38% for 0°, 140°, 25° orientation), enable us to design SAW filters with a relative pass band of 0.3% to 0.85%. Other piezoelectric materials are reviewed for comparison.

BHQ revisited (1) - Looking at grain size

NASA Astrophysics Data System (ADS)

Heilbronner, Renée; Kilian, Rüdiger; Tullis, Jan

2016-04-01

Black Hills Quartzite (BHQ) has been used extensively in experimental rock deformation for numerous studies. Coaxial and general shear experiments have been carried out, for example, to define the dislocation creep regimes of quartz (Hirth & Tullis, 1992), to determine the effect of annealing (Heilbronner & Tullis, 2002) or to study the development of texture and microstructure with strain (Heilbronner & Tullis, 2006). BHQ was also used to determine the widely used quartz piezometer by Stipp & Tullis (2003). Among the microstructure analyses that were performed in those original papers, grain size was usually determined using CIP misorientation images. However, the CIP method (= computer-integrated polarization microscopy, details in Heilbronner and Barrett, 2014) is only capable of detecting the c-axis orientation of optically uniaxial materials and hence is only capable of detecting grain boundaries between grains that differ in c-axis orientation. One of the puzzling results we found (Heilbronner & Tullis, 2006) was that the recrystallized grain size seemed to depend on the crystallographic preferred orientation of the domain. In other words the grain size did not only depend on the flow stress but also on the orientation of the c-axis w/r to the shear direction. At the time, no EBSD analysis (electron back scatter diffraction) was carried out and hence the full crystallographic orientation was not known. In principle it is therefore possible that we missed some grain boundaries (between grains with parallel c-axes) and miscalculated our grain sizes. In the context of recent shear experiments on quartz gouge at the brittle-viscous transition (see Richter et al., this conference), where EBSD is used to measure the recrystallized grain size, we wanted to re-measure the CIP grain sizes of our 2006 samples (deformed in regime 1, 2 and 3 of dislocation) in exactly the same way. In two companion posters we use EBSD orientation imaging to repeat, refine and expand the microstructure and texture analysis of Heilbronner & Tullis (2006). Here, in poster (1), we focus on the recrystallized grain size with the aim of (a) comparing CIP- and EBSD derived grain size measurements, (b) of comparing the recrystallized grain size of coaxially deformed and sheared BHQ and (c) in order to confirm that the quartz piezometer indeed depends on texture, and (d) to test if it also depends on the type of deformation (irrotational versus rotational deformation). References cited: Heilbronner, R., and S.D. Barrett (2014) Image Analysis in Earth Sciences, Springer. Heilbronner, R., and J. Tullis (2002), The effect of static annealing on micro- structure and crystallographic preferred orientations of quartzites experimentally deformed in axial compression and shear, Geol. Soc. Spec. Publ., 200, 191 - 218. Heilbronner, R., and J. Tullis (2006), Evolution of c axis pole figures and grain size during dynamic recrystallization: Results from experimentally sheared quartzite. JGR, 111, B10202, doi:10.1029/2005JB004194, 2006 Hirth, G., and J. Tullis (1992), Dislocation creep regimes in quartz aggregates, JSG, 14, 145-159. Stipp, M., and J. Tullis (2003), The recrystallized grain size piezometer for quartz, Geophys. Res. Lett., 30(21), 2088, doi:10.1029/2003GL018444.

Processing of Ceramics by Biopolymers. Ultrastructure-Property Relationships in Biocrystals

DTIC Science & Technology

1991-10-09

34brick and mortar" microarchitecture with 0.5-pm-thick aragonite paltelets and a 20-nm-thick organic matrix between them. An analysis performed by TEM...proteins with the precipitates, (iii) analysis of the calcite lattice in terms of protein occlusion (atomic resolution electron microscopy and...crystallites have definite crystallographic orientation relationships on the "in- layer" and "through-thickness" directions. In addition, analysis of

Chain-like nanostructures from anisotropic self-assembly of semiconducting metal oxide nanoparticles with a block copolymer.

PubMed

Wang, Junzheng; Winardi, Suminto; Sugawara-Narutaki, Ayae; Kumamoto, Akihito; Tohei, Tetsuya; Shimojima, Atsushi; Okubo, Tatsuya

2012-11-21

A facile method is reported for the preparation of chain-like nanostructures by anisotropic self-assembly of TiO(2) and SnO(2) nanoparticles with the aid of a block copolymer in an aqueous medium. Well-defined crystallographic orientations between neighbouring nanoparticles are observed in TiO(2) nanochains, which is important for tailoring the grain boundaries and thus enhancing charge transport.

Magnetostrictive performance of additively manufactured CoFe rods using the LENS (TM) system

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

Jones, Nicholas J.; Yoo, Jin-Hyeong; Ott, Ryan T.

Magnetostrictive materials exhibit a strain in the presence of a variable magnetic field. While they normally require large, highly oriented crystallographic grains for high strain values, metal additive manufacturing (3D printing) may be able to produce highly textured polycrystalline rods, with properties comparable to those manufactured using the more demanding free standing zone melting (FSZM) technique. Rods of Co 75.8Fe 24.2 and Co 63.7Fe 36.3 have been fabricated using the Laser engineered net shaping (LENS TM) system to evaluate the performance of additively manufactured magnetic and magnetostrictive materials. The 76% Co sample showed an average magnetostriction (λ) of 86 ppmmore » at a stress of 124 MPa; in contrast, the 64% Co sample showed only 27 ppm at the same stress. For direct comparison, a Co 67Fe 33 single crystal disk, also measured as part of this study, exhibited a magnetostriction value of 131 and 91 microstrain in the [100] and [111] directions, respectively, with a calculated polycrystalline value (λ s) of 107 microstrain. Electron back scattered diffraction (EBSD) has been used to qualitatively link the performance with crystallographic orientation and phase information, showing only the BCC phase in the 76% Co sample, but three different phases (BCC, FCC, and HCP) in the 64% Co sample.« less

Microstructure and phase composition of hypoeutectic Te-Bi alloy as evaporation source for photoelectric cathode

NASA Astrophysics Data System (ADS)

Wang, Bao-guang; Yang, Wen-hui; Gao, Hong-ye; Tian, Wen-huai

2018-05-01

A hypoeutectic 60Te-40Bi alloy in mass percent was designed as a tellurium atom evaporation source instead of pure tellurium for an ultraviolet detection photocathode. The alloy was prepared by slow solidification at about 10-2 K·s-1. The microstructure, crystal structure, chemical composition, and crystallographic orientation of each phase in the as-prepared alloy were investigated by optical microscopy, scanning electron microscopy, X-ray diffraction, electron backscatter diffraction, and transmission electron microscopy. The experimental results suggest that the as-prepared 60Te-40Bi alloy consists of primary Bi2Te3 and eutectic Bi2Te3/Te phases. The primary Bi2Te3 phase has the characteristics of faceted growth. The eutectic Bi2Te3 phase is encased by the eutectic Te phase in the eutectic structure. The purity of the eutectic Te phase reaches 100wt% owing to the slow solidification. In the eutectic phases, the crystallographic orientation relationship between Bi2Te3 and Te is confirmed as {[0001]_{B{i_2}T{e_3}}}//{[1\\bar 21\\bar 3]_{Te}} and the direction of Te phase parallel to {[11\\bar 20]_{B{i_2}T{e_3}}} is deviated by 18° from Te N{(2\\bar 1\\bar 11)_{Te}}.

Magnetostrictive performance of additively manufactured CoFe rods using the LENSTM system

NASA Astrophysics Data System (ADS)

Jones, Nicholas J.; Yoo, Jin-Hyeong; Ott, Ryan T.; Lambert, Paul K.; Petculescu, Gabriela; Simsek, Emrah; Schlagel, Deborah; Lograsso, Thomas A.

2018-05-01

Magnetostrictive materials exhibit a strain in the presence of a variable magnetic field. While they normally require large, highly oriented crystallographic grains for high strain values, metal additive manufacturing (3D printing) may be able to produce highly textured polycrystalline rods, with properties comparable to those manufactured using the more demanding free standing zone melting (FSZM) technique. Rods of Co75.8Fe24.2 and Co63.7Fe36.3 have been fabricated using the Laser engineered net shaping (LENSTM) system to evaluate the performance of additively manufactured magnetic and magnetostrictive materials. The 76% Co sample showed an average magnetostriction (λ) of 86 ppm at a stress of 124 MPa; in contrast, the 64% Co sample showed only 27 ppm at the same stress. For direct comparison, a Co67Fe33 single crystal disk, also measured as part of this study, exhibited a magnetostriction value of 131 and 91 microstrain in the [100] and [111] directions, respectively, with a calculated polycrystalline value (λs) of 107 microstrain. Electron back scattered diffraction (EBSD) has been used to qualitatively link the performance with crystallographic orientation and phase information, showing only the BCC phase in the 76% Co sample, but three different phases (BCC, FCC, and HCP) in the 64% Co sample.

Microstructural Evolution of Inverse Bainite in a Hypereutectoid Low-Alloy Steel

NASA Astrophysics Data System (ADS)

Kannan, Rangasayee; Wang, Yiyu; Li, Leijun

2017-12-01

Microstructural evolution of inverse bainite during isothermal bainite transformation of a hypereutectoid low-alloy steel at 773 K (500 °C) was investigated through a series of interrupted isothermal experiments using a quench dilatometer. Microstructural characterization revealed that the inverse bainitic transformation starts by the nucleation of cementite (Fe3C) from parent austenite as a midrib in the bainitic microstructure. The inverse bainite becomes "degenerated" to typical upper bainite at prolonged transformation times. Crystallographic orientation relationships between the individual phases of inverse bainite microstructure were found to obey { < 110 > _{γ } || < 1\\overline{1} 0 > _{θ } } { < 111 > _{α } || < 1\\overline{1} 0 > _{θ } } { < 110 > _{γ } || < 111 > _{α } } 111_{γ } || { \\overline{2} 21} _{θ } } { 110} _{α } || { \\overline{2} 21} _{θ } } { 111} _{γ } || { 110 } _{α } {111} _{γ } || {211} _{θ } {110} _{α } || {211} _{θ } Furthermore, the crystallographic orientation deviations between the individual phases of inverse bainite microstructure suggest that the secondary carbide nucleation occurs from the inverse bainitic ferrite. Thermodynamic driving force calculations provide an explanation for the observed nucleation sequence in inverse bainite. The degeneracy of inverse bainite microstructure to upper bainite at prolonged transformation times is likely due to the effects of cementite midrib dissolution at the early stage and secondary carbide coarsening at the later stage.

A method used to overcome polarization effects in semi-polar structures of nitride light-emitting diodes emitting green radiation

NASA Astrophysics Data System (ADS)

Morawiec, Seweryn; Sarzała, Robert P.; Nakwaski, Włodzimierz

2013-11-01

Polarization effects are studied within nitride light-emitting diodes (LEDs) manufactured on standard polar and semipolar substrates. A new theoretical approach, somewhat different than standard ones, is proposed to this end. It is well known that when regular polar GaN substrates are used, strong piezoelectric and spontaneous polarizations create built-in electric fields leading to the quantum-confined Stark effects (QCSEs). These effects may be completely avoided in nonpolar crystallographic orientations, but then there are problems with manufacturing InGaN layers of relatively high Indium contents necessary for the green emission. Hence, a procedure leading to partly overcoming these polarization problems in semi-polar LEDs emitting green radiation is proposed. The (11 22) crystallographic substrate orientation (inclination angle of 58∘ to c plane) seems to be the most promising because it is characterized by low Miller-Bravais indices leading to high-quality and high Indium content smooth growth planes. Besides, it makes possible an increased Indium incorporation efficiency and it is efficient in suppressing QCSE. The In0.3Ga0.7N/GaN QW LED grown on the semipolar (11 22) substrate has been found as currently the optimal LED structure emitting green radiation.

Magnetostrictive performance of additively manufactured CoFe rods using the LENS (TM) system

DOE PAGES

Jones, Nicholas J.; Yoo, Jin-Hyeong; Ott, Ryan T.; ...

2018-05-01

Magnetostrictive materials exhibit a strain in the presence of a variable magnetic field. While they normally require large, highly oriented crystallographic grains for high strain values, metal additive manufacturing (3D printing) may be able to produce highly textured polycrystalline rods, with properties comparable to those manufactured using the more demanding free standing zone melting (FSZM) technique. Rods of Co 75.8Fe 24.2 and Co 63.7Fe 36.3 have been fabricated using the Laser engineered net shaping (LENS TM) system to evaluate the performance of additively manufactured magnetic and magnetostrictive materials. The 76% Co sample showed an average magnetostriction (λ) of 86 ppmmore » at a stress of 124 MPa; in contrast, the 64% Co sample showed only 27 ppm at the same stress. For direct comparison, a Co 67Fe 33 single crystal disk, also measured as part of this study, exhibited a magnetostriction value of 131 and 91 microstrain in the [100] and [111] directions, respectively, with a calculated polycrystalline value (λ s) of 107 microstrain. Electron back scattered diffraction (EBSD) has been used to qualitatively link the performance with crystallographic orientation and phase information, showing only the BCC phase in the 76% Co sample, but three different phases (BCC, FCC, and HCP) in the 64% Co sample.« less

Texture development in naturally compacted and experimentally deformed silty clay sediments from the Nankai Trench and Forearc, Japan

NASA Astrophysics Data System (ADS)

Schumann, Kai; Stipp, Michael; Leiss, Bernd; Behrmann, Jan H.

2014-12-01

The petrophysical properties of fine-grained marine sediments to a large extent depend on the microstructure and crystallographic preferred orientations (CPOs). In this contribution we show that Rietveld-based synchrotron texture analysis is a new and valuable tool to quantify textures of water-saturated fine-grained phyllosilicate-rich sediments, and assess the effects of compaction and tectonic deformation. We studied the CPO of compositionally almost homogeneous silty clay drillcore samples from the Nankai Accretionary Prism slope and the incoming Philippine Sea plate, offshore SW Japan. Basal planes of phyllosilicates show bedding-parallel alignment increasing with drillhole depth, thus reflecting progressive burial and compaction. In some samples calcite and albite display a CPO due to crystallographically controlled non-isometric grain shapes, or nannofossil tests. Consolidated-undrained experimental deformation of a suite of thirteen samples from the prism slope shows that the CPOs of phyllosilicate and calcite basal planes develop normal to the experimental shortening axis. There is at least a qualitative relation between CPO intensity and strain magnitude. Scanning electron micrographs show concurrent evolution of preferred orientations of micropores and detrital illite flakes normal to axial shortening. This indicates that the microfabrics are sensitive strain gauges, and contribute to anisotropic physical properties along with the CPO.

Texture and anisotropy in the bismuth sodium titanate system

NASA Astrophysics Data System (ADS)

Fancher, Christoher M.

Bi0.5Na0.5TiO3 has received interest as a potential replacement for lead containing ferroelectrics. However, the piezoelectric response of pure Bi0.5Na0.5TiO 3 does not compare to the strong piezoelectric response of lead based piezoelectrics. To increase the piezoelectric response, Bi0.5Na 0.5TiO3 has been alloyed with BaTiO3 and K 0.5Na0.5NbO3. Another route to enhance the response is to take advantage of the anisotropic properties by inducing a preferred crystallographic orientation. Both routes were used to investigate the effect a crystallographic texture has on the strain response of Bi0.5Na 0.5TiO3-based ceramics. A crystallographic texture was induced by templated grain growth of pure phase Bi0.5Na0.5TiO3 templates using the tape casting method to orient template particles relative to the tape cast normal. Sintered Bi0.5Na0.5TiO3-based materials developed a strong (00l)pc fiber texture relative to the tape cast normal, with no preferential alignment relative to the tape cast plane. Textured Bi0.5Na0.5TiO3-(5)BaTiO3 showed a piezoelectric response of 245 pC/N, a better than 50% enhancement from the 150 pC/N response of randomly oriented samples. The Bi0.5Na0.5TiO3-(5)BaTiO3-(2)K 0.5Na0.5NbO3 (x,y) system has been shown to undergo electric-field-induced phase transformation from a pseudocubic to polar phase. For (7,2) a strong 8.7 multiples of a random distribution (MRD) crystallographic texture increased the macroscopic strain response by 50%. Applying the electric field perpendicular to the fiber texture axis reduces the macroscopic strain response of textured (7,2) by 17%. The affect field direction has on the electric-field-induced phase transformations of textured (7,2) was investigated using in situ electric field dependent diffraction. In situ diffraction data showed the high strain response of textured (7,2) can be attributed to a reversible pseudocubic to tetragonal transformation. The field-induced tetragonal phase nucleates preferentially with a strong c-axis alignment in the electric field direction, ferroelastic domain texture. In situ diffraction data suggests the origin of the reduction in strain associated with a field applied perpendicular to the fiber texture axis is the result of a shorter induced lattice spacing and lower domain texture.

Microstructure and crystallographic preferred orientation of polycrystalline microgarnet aggregates developed during progressive creep, recovery, and grain boundary sliding

USGS Publications Warehouse

Massey, M.A.; Prior, D.J.; Moecher, D.P.

2011-01-01

Optical microscopy, electron probe microanalysis, and electron backscatter diffraction methods have been used to examine a broad range of garnet microstructures within a high strain zone that marks the western margin of a major transpression zone in the southern New England Appalachians. Garnet accommodated variable states of finite strain, expressed as low strain porphyroclasts (Type 1), high strain polycrystalline aggregates (Type 2), and transitional morphologies (Type 3) that range between these end members. Type 1 behaved as rigid porphyroclasts and is characterized by four concentric Ca growth zones. Type 2 help define foliation and lineation, are characterized by three Ca zones, and possess a consistent bulk crystallographic preferred orientation of (100) symmetrical to the tectonic fabric. Type 3 show variable degrees of porphyroclast associated with aggregate, where porphyroclasts display complex compositional zoning that corresponds to lattice distortion, low-angle boundaries, and subgrains, and aggregate CPO mimics porphyroclast orientation. All aggregates accommodated a significant proportion of greenschist facies deformation through grain boundary sliding, grain rotation and impingement, and pressure solution, which lead to a cohesive behavior and overall strain hardening of the aggregates. The characteristic CPO could not have been developed in this manner, and was the result of an older phase of partitioned amphibolite facies dislocation creep, recovery including chemical segregation, and recrystallization of porphyroclasts. This study demonstrates the significance of strain accommodation within garnet and its affect on composition under a range of PT conditions, and emphasizes the importance of utilizing EBSD methods with studies that rely upon a sound understanding of garnet. ?? 2010 Elsevier Ltd.

Enhanced strength and temperature dependence of mechanical properties of Li at small scales and its implications for Li metal anodes

NASA Astrophysics Data System (ADS)

Xu, Chen; Ahmad, Zeeshan; Aryanfar, Asghar; Viswanathan, Venkatasubramanian; Greer, Julia R.

2017-01-01

Most next-generation Li ion battery chemistries require a functioning lithium metal (Li) anode. However, its application in secondary batteries has been inhibited because of uncontrollable dendrite growth during cycling. Mechanical suppression of dendrite growth through solid polymer electrolytes (SPEs) or through robust separators has shown the most potential for alleviating this problem. Studies of the mechanical behavior of Li at any length scale and temperature are limited because of its extreme reactivity, which renders sample preparation, transfer, microstructure characterization, and mechanical testing extremely challenging. We conduct nanomechanical experiments in an in situ scanning electron microscope and show that micrometer-sized Li attains extremely high strengths of 105 MPa at room temperature and of 35 MPa at 90 °C. We demonstrate that single-crystalline Li exhibits a power-law size effect at the micrometer and submicrometer length scales, with the strengthening exponent of -0.68 at room temperature and of -1.00 at 90 °C. We also report the elastic and shear moduli as a function of crystallographic orientation gleaned from experiments and first-principles calculations, which show a high level of anisotropy up to the melting point, where the elastic and shear moduli vary by a factor of ˜4 between the stiffest and most compliant orientations. The emergence of such high strengths in small-scale Li and sensitivity of this metal’s stiffness to crystallographic orientation help explain why the existing methods of dendrite suppression have been mainly unsuccessful and have significant implications for practical design of future-generation batteries.

Axial-type olivine crystallographic preferred orientations: The effect of strain geometry on mantle texture

NASA Astrophysics Data System (ADS)

Chatzaras, Vasileios; Kruckenberg, Seth C.; Cohen, Shaina M.; Medaris, L. Gordon; Withers, Anthony C.; Bagley, Brian

2016-07-01

The effect of finite strain geometry on crystallographic preferred orientation (CPO) is poorly constrained in the upper mantle. Specifically, the relationship between shape preferred orientation (SPO) and CPO in mantle rocks remains unclear. We analyzed a suite of 40 spinel peridotite xenoliths from Marie Byrd Land, West Antarctica. X-ray computed tomography allows for quantification of spinel SPO, which ranges from prolate to oblate shape. Electron backscatter diffraction analysis reveals a range of olivine CPO patterns, including A-type, axial-[010], axial-[100], and B-type patterns. Until now, these CPO types were associated with different deformation conditions, deformation mechanisms, or strain magnitudes. Microstructures and deformation mechanism maps suggest that deformation in all studied xenoliths is dominated by dislocation-accommodated grain boundary sliding. For the range of temperatures (780-1200°C), extraction depths (39-72 km), differential stresses (2-60 MPa), and water content (up to 500 H/106Si) of the xenolith suite, variations in olivine CPO do not correlate with changes in deformation conditions. Here we establish for the first time in naturally deformed mantle rocks that finite strain geometry controls the development of axial-type olivine CPOs; axial-[010] and axial-[100] CPOs form in relation to oblate and prolate fabric ellipsoids, respectively. Girdling of olivine crystal axes results from intracrystalline slip with activation of multiple slip systems and grain boundary sliding. Our results demonstrate that mantle deformation may deviate from simple shear. Olivine texture in field studies and seismic anisotropy in geophysical investigations can provide critical constraints for the 3-D strain in the upper mantle.

Crystallization of dienelactone hydrolase in two space groups: structural changes caused by crystal packing

PubMed Central

Porter, Joanne L.; Carr, Paul D.; Collyer, Charles A.; Ollis, David L.

2014-01-01

Dienelactone hydrolase (DLH) is a monomeric protein with a simple α/β-hydrolase fold structure. It readily crystallizes in space group P212121 from either a phosphate or ammonium sulfate precipitation buffer. Here, the structure of DLH at 1.85 Å resolution crystallized in space group C2 with two molecules in the asymmetric unit is reported. When crystallized in space group P212121 DLH has either phosphates or sulfates bound to the protein in crucial locations, one of which is located in the active site, preventing substrate/inhibitor binding. Another is located on the surface of the enzyme coordinated by side chains from two different molecules. Crystallization in space group C2 from a sodium citrate buffer results in new crystallographic protein–protein interfaces. The protein backbone is highly similar, but new crystal contacts cause changes in side-chain orientations and in loop positioning. In regions not involved in crystal contacts, there is little change in backbone or side-chain configuration. The flexibility of surface loops and the adaptability of side chains are important factors enabling DLH to adapt and form different crystal lattices. PMID:25005082

Conductive layer for biaxially oriented semiconductor film growth

DOEpatents

Findikoglu, Alp T.; Matias, Vladimir

2007-10-30

A conductive layer for biaxially oriented semiconductor film growth and a thin film semiconductor structure such as, for example, a photodetector, a photovoltaic cell, or a light emitting diode (LED) that includes a crystallographically oriented semiconducting film disposed on the conductive layer. The thin film semiconductor structure includes: a substrate; a first electrode deposited on the substrate; and a semiconducting layer epitaxially deposited on the first electrode. The first electrode includes a template layer deposited on the substrate and a buffer layer epitaxially deposited on the template layer. The template layer includes a first metal nitride that is electrically conductive and has a rock salt crystal structure, and the buffer layer includes a second metal nitride that is electrically conductive. The semiconducting layer is epitaxially deposited on the buffer layer. A method of making such a thin film semiconductor structure is also described.

Anisotropy of high temperature strength in precipitation-hardened nickel-base superalloy single crystals

NASA Technical Reports Server (NTRS)

Nakagawa, Y. G.; Terashima, H.; Yoshizawa, H.; Ohta, Y.; Murakami, K.

1986-01-01

The anisotropy of high temperature strength of nickel-base superalloy, Alloy 454, in service for advanced jet engine turbine blades and vanes, was investigated. Crystallographic orientation dependence of tensile yield strength, creep and creep rupture strength was found to be marked at about 760C. In comparison with other single crystal data, a larger allowance in high strength off-axial orientation from the 001 axis, and relatively poor strength at near the -111 axis were noted. From transmission electron microscopy the anisotropic characteristics of this alloy were explained in terms of available slip systems and stacking geometries of gamma-prime precipitate cuboids which are well hardened by a large tantalum content. 100 cube slip was considered to be primarily responsible for the poor strength of the -111 axis orientation replacing the conventional 111 plane slip systems.

Chemical mixing at “Al on Fe” and “Fe on Al” interfaces

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

Süle, P.; Horváth, Z. E.; Kaptás, D.

2015-10-07

The chemical mixing at the “Al on Fe” and “Fe on Al” interfaces was studied by molecular dynamics simulations of the layer growth and by {sup 57}Fe Mössbauer spectroscopy. The concentration distribution along the layer growth direction was calculated for different crystallographic orientations, and atomically sharp “Al on Fe” interfaces were found when Al grows over (001) and (110) oriented Fe layers. The Al/Fe(111) interface is also narrow as compared to the intermixing found at the “Fe on Al” interfaces for any orientation. Conversion electron Mössbauer measurements of trilayers—Al/{sup 57}Fe/Al and Al/{sup 57}Fe/Ag grown simultaneously over Si(111) substrate by vacuummore » evaporation—support the results of the molecular dynamics calculations.« less

HRTEM Analysis of Crystallographic Defects in CdZnTe Single Crystal

NASA Astrophysics Data System (ADS)

Yasar, Bengisu; Ergunt, Yasin; Kabukcuoglu, Merve Pinar; Parlak, Mehmet; Turan, Rasit; Kalay, Yunus Eren

2018-01-01

In recent years, CdZnTe has attracted much attention due to its superior electrical and structural properties for room-temperature operable gamma and x-ray detectors. However, CdZnTe (CZT) material has often suffered from crystallographic defects encountered during the growth and post-growth processes. The identification and structural characterization of these defects is crucial to synthesize defect-free CdZnTe single crystals. In this study, Cd0.95 Zn0.05 Te single crystals were grown using a three-zone vertical Bridgman system. The single crystallinity of the material was ensured by using x-ray diffraction measurements. High-resolution electron microscopy (HRTEM) was used to characterize the nano-scale defects on the CdZnTe matrix. The linear defects oriented along the ⟨211⟩ direction were examined by transmission electron microscopy (TEM) and the corresponding HRTEM image simulations were performed by using a quantitative scanning TEM simulation package.

3D Microstructural Architectures for Metal and Alloy Components Fabricated by 3D Printing/Additive Manufacturing Technologies

NASA Astrophysics Data System (ADS)

Martinez, E.; Murr, L. E.; Amato, K. N.; Hernandez, J.; Shindo, P. W.; Gaytan, S. M.; Ramirez, D. A.; Medina, F.; Wicker, R. B.

The layer-by-layer building of monolithic, 3D metal components from selectively melted powder layers using laser or electron beams is a novel form of 3D printing or additive manufacturing. Microstructures created in these 3D products can involve novel, directional solidification structures which can include crystallographically oriented grains containing columnar arrays of precipitates characteristic of a microstructural architecture. These microstructural architectures are advantageously rendered in 3D image constructions involving light optical microscopy and scanning and transmission electron microscopy observations. Microstructural evolution can also be effectively examined through 3D image sequences which, along with x-ray diffraction (XRD) analysis in the x-y and x-z planes, can effectively characterize related crystallographic/texture variances. This paper compares 3D microstructural architectures in Co-base and Ni-base superalloys, columnar martensitic grain structures in 17-4 PH alloy, and columnar copper oxides and dislocation arrays in copper.

Texture analysis of Napoleonic War Era copper bolts

NASA Astrophysics Data System (ADS)

Malamud, Florencia; Northover, Shirley; James, Jon; Northover, Peter; Kelleher, Joe

2016-04-01

Neutron diffraction techniques are suitable for volume texture analyses due to high penetration of thermal neutrons in most materials. We have implemented a new data analysis methodology that employed the spatial resolution achievable by a time-of-flight neutron strain scanner to non-destructively determine the crystallographic texture at selected locations within a macroscopic sample. The method is based on defining the orientation distribution function of the crystallites from several incomplete pole figures, and it has been implemented on ENGIN-X, a neutron strain scanner at the Isis Facility in the UK. Here, we demonstrate the application of this new texture analysis methodology in determining the crystallographic texture at selected locations within museum quality archaeological objects up to 1 m in length. The results were verified using samples of similar, but less valuable, objects by comparing the results of applying this method with those obtained using both electron backscatter diffraction and X-ray diffraction on their cross sections.

Texture-Induced Anisotropy in an Inconel 718 Alloy Deposited Using Electron Beam Freeform Fabrication

NASA Technical Reports Server (NTRS)

Tayon, W.; Shenoy, R.; Bird, R.; Hafley, R.; Redding, M.

2014-01-01

A test block of Inconel (IN) 718 was fabricated using electron beam freeform fabrication (EBF(sup 3)) to examine how the EBF(sup 3) deposition process affects the microstructure, crystallographic texture, and mechanical properties of IN 718. Tests revealed significant anisotropy in the elastic modulus for the as-deposited IN 718. Subsequent tests were conducted on specimens subjected to a heat treatment designed to decrease the level of anisotropy. Electron backscatter diffraction (EBSD) was used to characterize crystallographic texture in the as-deposited and heat treated conditions. The anisotropy in the as-deposited condition was strongly affected by texture as evidenced by its dependence on orientation relative to the deposition direction. Heat treatment resulted in a significant improvement in modulus of the EBF(sup 3) product to a level nearly equivalent to that for wrought IN 718 with reduced anisotropy; reduction in texture through recrystallization; and production of a more homogeneous microstructure.

Mechanism of calcite co-orientation in the sea urchin tooth.

PubMed

Killian, Christopher E; Metzler, Rebecca A; Gong, Y U T; Olson, Ian C; Aizenberg, Joanna; Politi, Yael; Wilt, Fred H; Scholl, Andreas; Young, Anthony; Doran, Andrew; Kunz, Martin; Tamura, Nobumichi; Coppersmith, Susan N; Gilbert, P U P A

2009-12-30

Sea urchin teeth are remarkable and complex calcite structures, continuously growing at the forming end and self-sharpening at the mature grinding tip. The calcite (CaCO(3)) crystals of tooth components, plates, fibers, and a high-Mg polycrystalline matrix, have highly co-oriented crystallographic axes. This ability to co-orient calcite in a mineralized structure is shared by all echinoderms. However, the physico-chemical mechanism by which calcite crystals become co-oriented in echinoderms remains enigmatic. Here, we show differences in calcite c-axis orientations in the tooth of the purple sea urchin ( Strongylocentrotus purpuratus ), using high-resolution X-ray photoelectron emission spectromicroscopy (X-PEEM) and microbeam X-ray diffraction (muXRD). All plates share one crystal orientation, propagated through pillar bridges, while fibers and polycrystalline matrix share another orientation. Furthermore, in the forming end of the tooth, we observe that CaCO(3) is present as amorphous calcium carbonate (ACC). We demonstrate that co-orientation of the nanoparticles in the polycrystalline matrix occurs via solid-state secondary nucleation, propagating out from the previously formed fibers and plates, into the amorphous precursor nanoparticles. Because amorphous precursors were observed in diverse biominerals, solid-state secondary nucleation is likely to be a general mechanism for the co-orientation of biomineral components in organisms from different phyla.

Quartz c-axis orientation patterns in fracture cement as a measure of fracture opening rate and a validation tool for fracture pattern models

DOE PAGES

Ukar, Estibalitz; Laubach, Stephen E.; Marrett, Randall

2016-03-09

Here, we evaluate a published model for crystal growth patterns in quartz cement in sandstone fractures by comparing crystal fracture-spanning predictions to quartz c-axis orientation distributions measured by electron backscatter diffraction (EBSD) of spanning quartz deposits. Samples from eight subvertical opening-mode fractures in four sandstone formations, the Jurassic– Cretaceous Nikanassin Formation, northwestern Alberta Foothills (Canada), Cretaceous Mesaverde Group (USA; Cozzette Sandstone Member of the Iles Formation), Piceance Basin, Colorado (USA), and upper Jurassic–lower Cretaceous Cotton Valley Group (Taylor sandstone) and overlying Travis Peak Formation, east Texas, have similar quartzose composition and grain size but contain fractures with different temperature historiesmore » and opening rates based on fluid inclusion assemblages and burial history. Spherical statistical analysis shows that, in agreement with model predictions, bridging crystals have a preferred orientation with c-axis orientations at a high angle to fracture walls. The second form of validation is for spanning potential that depends on the size of cut substrate grains. Using measured cut substrate grain sizes and c-axis orientations of spanning bridges, we calculated the required orientation for the smallest cut grain to span the maximum gap size and the required orientation of the crystal with the least spanning potential to form overgrowths that span across maximum measured gap sizes. We find that within a 10° error all spanning crystals conform to model predictions. Using crystals with the lowest spanning potential based on crystallographic orientation (c-axis parallel to fracture wall) and a temperature range for fracture opening measured from fluid inclusion assemblages, we calculate maximum fracture opening rates that allow crystals to span. These rates are comparable to those derived independently from fracture temperature histories based on burial history and multiple sequential fluid inclusion assemblages. Results support the R. Lander and S. Laubach model, which predicts that for quartz deposited synchronously with fracture opening, spanning potential, or likelihood of quartz deposits that are thick enough to span between fracture walls, depends on temperature history, fracture opening rate, size of opening increments, and size, mineralogy, and crystallographic orientation of substrates in the fracture wall (transected grains). Results suggest that EBSD maps, which can be more rapidly acquired than measurement of tens to hundreds of fluid inclusion assemblages, can provide a useful measure of relative opening rates within populations of quartz-filled fractures formed under sedimentary basin conditions. Such data are useful for evaluating fracture pattern development models.« less

Quartz c-axis orientation patterns in fracture cement as a measure of fracture opening rate and a validation tool for fracture pattern models

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

Ukar, Estibalitz; Laubach, Stephen E.; Marrett, Randall

Here, we evaluate a published model for crystal growth patterns in quartz cement in sandstone fractures by comparing crystal fracture-spanning predictions to quartz c-axis orientation distributions measured by electron backscatter diffraction (EBSD) of spanning quartz deposits. Samples from eight subvertical opening-mode fractures in four sandstone formations, the Jurassic– Cretaceous Nikanassin Formation, northwestern Alberta Foothills (Canada), Cretaceous Mesaverde Group (USA; Cozzette Sandstone Member of the Iles Formation), Piceance Basin, Colorado (USA), and upper Jurassic–lower Cretaceous Cotton Valley Group (Taylor sandstone) and overlying Travis Peak Formation, east Texas, have similar quartzose composition and grain size but contain fractures with different temperature historiesmore » and opening rates based on fluid inclusion assemblages and burial history. Spherical statistical analysis shows that, in agreement with model predictions, bridging crystals have a preferred orientation with c-axis orientations at a high angle to fracture walls. The second form of validation is for spanning potential that depends on the size of cut substrate grains. Using measured cut substrate grain sizes and c-axis orientations of spanning bridges, we calculated the required orientation for the smallest cut grain to span the maximum gap size and the required orientation of the crystal with the least spanning potential to form overgrowths that span across maximum measured gap sizes. We find that within a 10° error all spanning crystals conform to model predictions. Using crystals with the lowest spanning potential based on crystallographic orientation (c-axis parallel to fracture wall) and a temperature range for fracture opening measured from fluid inclusion assemblages, we calculate maximum fracture opening rates that allow crystals to span. These rates are comparable to those derived independently from fracture temperature histories based on burial history and multiple sequential fluid inclusion assemblages. Results support the R. Lander and S. Laubach model, which predicts that for quartz deposited synchronously with fracture opening, spanning potential, or likelihood of quartz deposits that are thick enough to span between fracture walls, depends on temperature history, fracture opening rate, size of opening increments, and size, mineralogy, and crystallographic orientation of substrates in the fracture wall (transected grains). Results suggest that EBSD maps, which can be more rapidly acquired than measurement of tens to hundreds of fluid inclusion assemblages, can provide a useful measure of relative opening rates within populations of quartz-filled fractures formed under sedimentary basin conditions. Such data are useful for evaluating fracture pattern development models.« less

Comparative analysis of germanium-silicon quantum dots formation on Si(100), Si(111) and Sn/Si(100) surfaces

NASA Astrophysics Data System (ADS)

Lozovoy, Kirill; Kokhanenko, Andrey; Voitsekhovskii, Alexander

2018-02-01

In this paper theoretical modeling of formation and growth of germanium-silicon quantum dots in the method of molecular beam epitaxy (MBE) on different surfaces is carried out. Silicon substrates with crystallographic orientations (100) and (111) are considered. Special attention is paid to the question of growth of quantum dots on the silicon surface covered by tin, since germanium-silicon-tin system is extremely important for contemporary nano- and optoelectronics: for creation of photodetectors, solar cells, light-emitting diodes, and fast-speed transistors. A theoretical approach for modeling growth processes of such semiconductor compounds during the MBE is presented. Both layer-by-layer and island nucleation stages in the Stranski-Krastanow growth mode are described. A change in free energy during transition of atoms from the wetting layer to an island, activation barrier of the nucleation, critical thickness of 2D to 3D transition, as well as surface density and size distribution function of quantum dots in these systems are calculated with the help of the established model. All the theoretical speculations are carried out keeping in mind possible device applications of these materials. In particular, it is theoretically shown that using of the Si(100) surface covered by tin as a substrate for Ge deposition may be very promising for increasing size homogeneity of quantum dot array for possible applications in low-noise selective quantum dot infrared photodetectors.

Side Flow Effect on Surface Generation in Nano Cutting

NASA Astrophysics Data System (ADS)

Xu, Feifei; Fang, Fengzhou; Zhang, Xiaodong

2017-05-01

The side flow of material in nano cutting is one of the most important factors that deteriorate the machined surface quality. The effects of the crystallographic orientation, feed, and the cutting tool geometry, including tool edge radius, rake angle and inclination angle, on the side flow are investigated employing molecular dynamics simulation. The results show that the stagnation region is formed in front of tool edge and it is characterized by the stagnation radius R s and stagnation height h s . The side flow is formed because the material at or under the stagnation region is extruded by the tool edge to flow to the side of the tool edge. Higher stagnation height would increase the size of the side flow. The anisotropic nature of the material which partly determines the stagnation region also influences the side flow due to the different deformation mechanism under the action of the tool edge. At different cutting directions, the size of the side flow has a great difference which would finally affect the machined surface quality. The cutting directions of {100} < 011>, {110} < 001>, and {110} < 1-10 > are beneficial to obtain a better surface quality with small side flow. Besides that, the side flow could be suppressed by reducing the feed and optimizing the cutting tool geometry. Cutting tool with small edge radius, large positive rake angle, and inclination angle would decrease the side flow and consequently improve the machined surface quality.

Side Flow Effect on Surface Generation in Nano Cutting.

PubMed

Xu, Feifei; Fang, Fengzhou; Zhang, Xiaodong

2017-12-01

The side flow of material in nano cutting is one of the most important factors that deteriorate the machined surface quality. The effects of the crystallographic orientation, feed, and the cutting tool geometry, including tool edge radius, rake angle and inclination angle, on the side flow are investigated employing molecular dynamics simulation. The results show that the stagnation region is formed in front of tool edge and it is characterized by the stagnation radius R s and stagnation height h s . The side flow is formed because the material at or under the stagnation region is extruded by the tool edge to flow to the side of the tool edge. Higher stagnation height would increase the size of the side flow. The anisotropic nature of the material which partly determines the stagnation region also influences the side flow due to the different deformation mechanism under the action of the tool edge. At different cutting directions, the size of the side flow has a great difference which would finally affect the machined surface quality. The cutting directions of {100} < 011>, {110} < 001>, and {110} < 1-10 > are beneficial to obtain a better surface quality with small side flow. Besides that, the side flow could be suppressed by reducing the feed and optimizing the cutting tool geometry. Cutting tool with small edge radius, large positive rake angle, and inclination angle would decrease the side flow and consequently improve the machined surface quality.

Comparative analysis of germanium-silicon quantum dots formation on Si(100), Si(111) and Sn/Si(100) surfaces.

PubMed

Lozovoy, Kirill; Kokhanenko, Andrey; Voitsekhovskii, Alexander

2018-02-02

In this paper theoretical modeling of formation and growth of germanium-silicon quantum dots in the method of molecular beam epitaxy (MBE) on different surfaces is carried out. Silicon substrates with crystallographic orientations (100) and (111) are considered. Special attention is paid to the question of growth of quantum dots on the silicon surface covered by tin, since germanium-silicon-tin system is extremely important for contemporary nano- and optoelectronics: for creation of photodetectors, solar cells, light-emitting diodes, and fast-speed transistors. A theoretical approach for modeling growth processes of such semiconductor compounds during the MBE is presented. Both layer-by-layer and island nucleation stages in the Stranski-Krastanow growth mode are described. A change in free energy during transition of atoms from the wetting layer to an island, activation barrier of the nucleation, critical thickness of 2D to 3D transition, as well as surface density and size distribution function of quantum dots in these systems are calculated with the help of the established model. All the theoretical speculations are carried out keeping in mind possible device applications of these materials. In particular, it is theoretically shown that using of the Si(100) surface covered by tin as a substrate for Ge deposition may be very promising for increasing size homogeneity of quantum dot array for possible applications in low-noise selective quantum dot infrared photodetectors.

Understanding the Unique Properties of Organometal Trihalide Perovskite with Single Crystals

NASA Astrophysics Data System (ADS)

Huang, Jinsong

Organometal Trihalide Perovskite has been discovered to be all-round optoelectronic materials many types of electronic devices. The understanding of this family of materials is however limited yet due to the complicated grain structures in polycrystalline films which are generally used in most of the devices. In this contribution, I will present our recent progress in understanding the fundamental properties, including optoelectronic properties and electromechanical properties, using the high quality organometal trihalide perovskite single crystals. I will report the crystallographic orientation dependent charge transport and collection, surface and bulk charge recombination process, and direction measuring of carrier diffusion length using the lasing induced photocurrent scanning. The polarity of the organometal trihalide perovskite crystals will also be examined. We thank financial support from SunShot Initiative at Department of Energy under Award DE-EE0006709, and from National Science Foundation Grant DMR-1505535 and Grant DMR-1420645, and from Office of Naval Research under Award N00014-15-1-2713.

Shock compression of [001] single crystal silicon

DOE PAGES

Zhao, S.; Remington, B.; Hahn, E. N.; ...

2016-03-14

Silicon is ubiquitous in our advanced technological society, yet our current understanding of change to its mechanical response at extreme pressures and strain-rates is far from complete. This is due to its brittleness, making recovery experiments difficult. High-power, short-duration, laser-driven, shock compression and recovery experiments on [001] silicon (using impedance-matched momentum traps) unveiled remarkable structural changes observed by transmission electron microscopy. As laser energy increases, corresponding to an increase in peak shock pressure, the following plastic responses are are observed: surface cleavage along {111} planes, dislocations and stacking faults; bands of amorphized material initially forming on crystallographic orientations consistent withmore » dislocation slip; and coarse regions of amorphized material. Molecular dynamics simulations approach equivalent length and time scales to laser experiments and reveal the evolution of shock-induced partial dislocations and their crucial role in the preliminary stages of amorphization. Furthermore, application of coupled hydrostatic and shear stresses produce amorphization below the hydrostatically determined critical melting pressure under dynamic shock compression.« less

Annealing Temperature Dependent Structural and Optical Properties of RF Sputtered ZnO Thin Films.

PubMed

Sharma, Shashikant; Varma, Tarun; Asokan, K; Periasamy, C; Boolchandani, Dharmendar

2017-01-01

This work investigates the effect of annealing temperature on structural and optical properties of ZnO thin films grown over Si 100 and glass substrates using RF sputtering technique. Annealing temperature has been varied from 300 °C to 600 °C in steps of 100, and different microstructural parameters such as grain size, dislocation density, lattice constant, stress and strain have been evaluated. The structural and surface morphological characterization has been done using X-ray Diffraction (XRD) and Scanning Electron Microscope (SEM). XRD analysis reveals that the peak intensity of 002 crystallographic orientation increases with increased annealing temperature. Optical characterization of deposited films have been done using UV-Vis-NIR spectroscopy and photoluminescence spectrometer. An increase in optical bandgap of deposited ZnO thin films with increasing annealing temperature has been observed. The average optical transmittance was found to be more than 85% for all deposited films. Photoluminiscense spectra (PL) suggest that the crystalline quality of deposited film has increased at higher annealing temperature.

Shock compression of [001] single crystal silicon

NASA Astrophysics Data System (ADS)

Zhao, S.; Hahn, E. N.; Kad, B.; Remington, B. A.; Bringa, E. M.; Meyers, M. A.

2016-05-01

Silicon is ubiquitous in our advanced technological society, yet our current understanding of change to its mechanical response at extreme pressures and strain-rates is far from complete. This is due to its brittleness, making recovery experiments difficult. High-power, short-duration, laser-driven, shock compression and recovery experiments on [001] silicon (using impedance-matched momentum traps) unveiled remarkable structural changes observed by transmission electron microscopy. As laser energy increases, corresponding to an increase in peak shock pressure, the following plastic responses are are observed: surface cleavage along {111} planes, dislocations and stacking faults; bands of amorphized material initially forming on crystallographic orientations consistent with dislocation slip; and coarse regions of amorphized material. Molecular dynamics simulations approach equivalent length and time scales to laser experiments and reveal the evolution of shock-induced partial dislocations and their crucial role in the preliminary stages of amorphization. Application of coupled hydrostatic and shear stresses produce amorphization below the hydrostatically determined critical melting pressure under dynamic shock compression.

Monochromatic X-ray sources based on a mechanism of real and virtual photon diffraction in crystals

NASA Astrophysics Data System (ADS)

Wagner, A. R.; Kuznetsov, S. I.; Potylitsyn, A. P.; Razin, S. V.; Uglov, S. R.; Zabaev, V. N.

2008-09-01

A source of monochromatic X-ray radiation is wanted in industry, science, medicine and so on. Many ways of making such a source are known. The present work describes two mechanisms for the creation of a monochromatic X-ray beam, which are parametric X-ray radiation (PXR) and bremsstrahlung diffraction (DBS). Both the experiments were carried out using an electron beam at a microtron. During the first experiment, the DBS process was investigated as a scattering of the Bremsstrahlung (BS) beam on the crystallographic surfaces of tungsten and pyrolytic graphite crystals. The second experiment consisted in the registration of the PXR and DBS yield during the passage of the electrons through the same crystals as in the first experiment. The spectral and orientation radiation characteristics and simulation results obtained for the DBS and PXR processes are presented. It is shown that the usage of mosaic crystalline targets is rather useful in order to obtain a monochromatic X-ray source based on bremsstrahlung diffraction from moderately relativistic electrons.

Cast aluminium single crystals cross the threshold from bulk to size-dependent stochastic plasticity

NASA Astrophysics Data System (ADS)

Krebs, J.; Rao, S. I.; Verheyden, S.; Miko, C.; Goodall, R.; Curtin, W. A.; Mortensen, A.

2017-07-01

Metals are known to exhibit mechanical behaviour at the nanoscale different to bulk samples. This transition typically initiates at the micrometre scale, yet existing techniques to produce micrometre-sized samples often introduce artefacts that can influence deformation mechanisms. Here, we demonstrate the casting of micrometre-scale aluminium single-crystal wires by infiltration of a salt mould. Samples have millimetre lengths, smooth surfaces, a range of crystallographic orientations, and a diameter D as small as 6 μm. The wires deform in bursts, at a stress that increases with decreasing D. Bursts greater than 200 nm account for roughly 50% of wire deformation and have exponentially distributed intensities. Dislocation dynamics simulations show that single-arm sources that produce large displacement bursts halted by stochastic cross-slip and lock formation explain microcast wire behaviour. This microcasting technique may be extended to several other metals or alloys and offers the possibility of exploring mechanical behaviour spanning the micrometre scale.

Structure, mechanical and magnetic properties of Al4C3 reinforced nickel matrix nanocomposites

NASA Astrophysics Data System (ADS)

Chaudhari, Alok Kumar; Singh, Dhananjay Kumar; Singh, V. B.

2018-05-01

A new type of nanocomposite, Ni-Al4C3 was prepared using Al4C3 as reinforcement by cathodic co-deposition at different current densities (1.0 to 5.0 A dm‑2) from a nickel acetate-N-methyl formamide (non-aqueous) bath. Influence of current density and incorporation of Al4C3 particles in nickel matrix on the structure and properties of the composite coatings was investigated. Surface morphology and composition of the deposits were determined by SEM and EDAX. Crystallographic structure and orientation of the electrodeposited Ni-Al4C3 composite were studied by x-ray diffraction. Compared to nickel metal, these nanocomposites exhibited finer grains, higher microhardness, improved corrosion resistance and enhanced soft magnetic properties. Composite deposited at higher current densities (>2 A dm‑2) shows mild texturing along (200) plane. The effect of heat treatment on the microstructure, texture and microhardness of the nanocomposites was also investigated.

Corrosion anisotropy of titanium deformed by the hydrostatic extrusion

NASA Astrophysics Data System (ADS)

Chojnacka, A.; Kawalko, J.; Koscielny, H.; Guspiel, J.; Drewienkiewicz, A.; Bieda, M.; Pachla, W.; Kulczyk, M.; Sztwiertnia, K.; Beltowska-Lehman, E.

2017-12-01

The corrosion behaviour of titanium rods deformed by hydrostatic extrusion (HE) in artificial saliva (Carter-Brugirard's solution of pH 7.6) was investigated using open-circuit potentials (OCPs), (DC) potentiodynamic polarisation curves and (AC) electrochemical impedance spectroscopy (EIS) techniques. Various electrochemical parameters (corrosion potential Ecorr, corrosion current (icorr), polarisation resistance Rp, charge transfer resistance Rct and oxide film resistance Rf) were analysed. Significant coherence was observed between results achieved from these procedures, i.e., all applied techniques showed the same trend for corrosion resistance. The obtained electrochemical data were then related to the microstructure parameters (crystallographic texture, grain size, grain boundary distribution and density) determined using the EBSD/SEM technique. It was found that the corrosion behaviour of titanium processed by the HE method was superior compared to the unprocessed Ti, and this was clearly dependent on the extrusion direction. The highest corrosion resistance was revealed for the HE-deformed Ti rod of the surface oriented longitudinal (parallel) to the extrusion direction.

Vertical III-V nanowire device integration on Si(100).

PubMed

Borg, Mattias; Schmid, Heinz; Moselund, Kirsten E; Signorello, Giorgio; Gignac, Lynne; Bruley, John; Breslin, Chris; Das Kanungo, Pratyush; Werner, Peter; Riel, Heike

2014-01-01

We report complementary metal-oxide-semiconductor (CMOS)-compatible integration of compound semiconductors on Si substrates. InAs and GaAs nanowires are selectively grown in vertical SiO2 nanotube templates fabricated on Si substrates of varying crystallographic orientations, including nanocrystalline Si. The nanowires investigated are epitaxially grown, single-crystalline, free from threading dislocations, and with an orientation and dimension directly given by the shape of the template. GaAs nanowires exhibit stable photoluminescence at room temperature, with a higher measured intensity when still surrounded by the template. Si-InAs heterojunction nanowire tunnel diodes were fabricated on Si(100) and are electrically characterized. The results indicate a high uniformity and scalability in the fabrication process.

Flexible ligand docking using a genetic algorithm

NASA Astrophysics Data System (ADS)

Oshiro, C. M.; Kuntz, I. D.; Dixon, J. Scott

1995-04-01

Two computational techniques have been developed to explore the orientational and conformational space of a flexible ligand within an enzyme. Both methods use the Genetic Algorithm (GA) to generate conformationally flexible ligands in conjunction with algorithms from the DOCK suite of programs to characterize the receptor site. The methods are applied to three enzyme-ligand complexes: dihydrofolate reductase-methotrexate, thymidylate synthase-phenolpthalein and HIV protease-thioketal haloperidol. Conformations and orientations close to the crystallographically determined structures are obtained, as well as alternative structures with low energy. The potential for the GA method to screen a database of compounds is also examined. A collection of ligands is evaluated simultaneously, rather than docking the ligands individually into the enzyme.

Precipitation of Carbides in Early Aging Stages and Their Crystallographic Orientations in Hadfield Steel Mn13

NASA Astrophysics Data System (ADS)

Ding, Zhimin; Liang, Bo; Zhao, Ruirong; Chen, Chunhuan

2015-05-01

The methods of transmission electron microscopy (TEM) and electron diffraction are used to study the carbides precipitated in Hadfield steel Mn13 during 2-h aging at 475°C. It is shown that carbides of types (Fe, Mn, Cr)23C6 and mixed (Fe, Mn, Cr)7C3 + (Fe, Mn, Cr)3C precipitate simultaneously over austenite grain boundaries. The data on precipitation of M23C- and M7C3-type carbides in a Hadfield steel after water quenching and aging are pioneer ones. Strict orientation relations of the M23C6 carbides and of the austenite matrix are determined.

Shock-Induced phase transition of single crystal copper

NASA Astrophysics Data System (ADS)

Neogi, Anupam; Mitra, Nilanjan

2017-05-01

We have carried out a series of multi-million atoms non-equilibrium molecular dynamics simulations to investigate the effect of crystal orientation over the shock induced plasticity and phase transformation in single crystal copper. Crystallographic orientation of [100], [110] and [111] has been studied for various intensity of shock ranging from 1.0 km/s to 3.0 km/s. During shock wave propagation along <100> and <110>, a FCC-to-BCC phase transformation has been observed to occur behind the shock front at higher intensity of shock. Nucleated body centered phase is identified through common neighbor analysis, polyhedral matching template method, radial distribution function and also from the energetic of the particles.

Control of the axial coordination of a surface-confined manganese (III) porphyrin complex.

PubMed

Beggan, J P; Krasnikov, S A; Sergeeva, N N; Senge, M O; Cafolla, A A

2012-06-15

The organization and thermal lability of chloro(5,10,15,20-tetraphenyl porphyrinato)manganese(III) (Cl-MnTPP) molecules on the Ag(111) surface have been investigated under ultra-high vacuum conditions, using scanning tunnelling microscopy, low energy electron diffraction and x-ray photoelectron spectroscopy. The findings reveal the epitaxial nature of the molecule-substrate interface, and moreover, offer a valuable insight into the latent coordination properties of surface-confined metalloporphyrins. The Cl-MnTPP molecules are found to self-assemble on the Ag(111) surface at room temperature, forming an ordered molecular overlayer described by a square unit cell. In accordance with the threefold symmetry of the Ag(111) surface, three rotationally equivalent domains of the molecular overlayer are observed. The primitive lattice vectors of the Cl-MnTPP overlayer show an azimuthal rotation of ±15° relative to those of the Ag(111) surface, while the principal molecular axes of the individual molecules are found to be aligned with the substrate (0(-)11) and ((-)211) crystallographic directions. The axial chloride (Cl) ligand is found to be orientated away from the Ag(111) surface, whereby the average plane of the porphyrin macrocycle lies parallel to that of the substrate. When adsorbed on the Ag(111) surface, the Cl-MnTPP molecules display a latent thermal lability resulting in the dissociation of the axial Cl ligand at ~423 K. The thermally induced dissociation of the Cl ligand leaves the porphyrin complex otherwise intact, giving rise to the coordinatively unsaturated Mn(III) derivative. Consistent with the surface conformation of the Cl-MnTPP precursor, the resulting (5,10,15,20-tetraphenyl porphyrinato)manganese(III) (MnTPP) molecules display the same lattice structure and registry with the Ag(111) surface.

Electron tomography and 3D molecular simulations of platinum nanocrystals

NASA Astrophysics Data System (ADS)

Florea, Ileana; Demortière, Arnaud; Petit, Christophe; Bulou, Hervé; Hirlimann, Charles; Ersen, Ovidiu

2012-07-01

This work reports on the morphology of individual platinum nanocrystals with sizes of about 5 nm. By using the electron tomography technique that gives 3D spatial selectivity, access to quantitative information in the real space was obtained. The morphology of individual nanoparticles was characterized using HAADF-STEM tomography and it was shown to be close to a truncated octahedron. Using molecular dynamics simulations, this geometrical shape was found to be the one minimizing the nanocrystal energy. Starting from the tomographic reconstruction, 3D crystallographic representations of the studied Pt nanocrystals were obtained at the nanometer scale, allowing the quantification of the relative amount of the crystallographic facets present on the particle surface.This work reports on the morphology of individual platinum nanocrystals with sizes of about 5 nm. By using the electron tomography technique that gives 3D spatial selectivity, access to quantitative information in the real space was obtained. The morphology of individual nanoparticles was characterized using HAADF-STEM tomography and it was shown to be close to a truncated octahedron. Using molecular dynamics simulations, this geometrical shape was found to be the one minimizing the nanocrystal energy. Starting from the tomographic reconstruction, 3D crystallographic representations of the studied Pt nanocrystals were obtained at the nanometer scale, allowing the quantification of the relative amount of the crystallographic facets present on the particle surface. Electronic supplementary information (ESI) available. See DOI: 10.1039/c2nr30990d

Guided Growth of Horizontal ZnSe Nanowires and their Integration into High-Performance Blue-UV Photodetectors.

PubMed

Oksenberg, Eitan; Popovitz-Biro, Ronit; Rechav, Katya; Joselevich, Ernesto

2015-07-15

Perfectly aligned horizontal ZnSe nano-wires are obtained by guided growth, and easily integrated into high-performance blue-UV photodetectors. Their crystal phase and crystallographic orientation are controlled by the epitaxial relations with six different sapphire planes. Guided growth paves the way for the large-scale integration of nanowires into optoelectronic devices. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transmission Electron Microscopy of Magnetite Plaquettes in Orgueil

NASA Technical Reports Server (NTRS)

Chan, Q. H. S.; Han, J.; Zolensky, M.

2016-01-01

Magnetite sometimes takes the form of a plaquette - barrel-shaped stack of magnetite disks - in carbonaceous chondrites (CC) that show evidence of aqueous alteration. The asymmetric nature of the plaquettes caused Pizzarello and Groy to propose magnetite plaquettes as a naturally asymmetric mineral that can indroduce symmetry-breaking in organic molecules. Our previous synchrotron X-ray computed microtomography (SXRCT) and electron backscatter diffraction (EBSD) analyses of the magnetite plaquettes in fifteen CCs indicate that magnetite plaquettes are composed of nearly parallel discs, and the crystallographic orientations of the discs change around a rotational axis normal to the discs surfaces. In order to further investigate the nanostructures of magnetite plaquettes, we made two focused ion beam (FIB) sections of nine magnetite plaquettes from a thin section of CI Orgueil for transmission electron microscope (TEM) analysis. The X-ray spectrum imaging shows that the magnetite discs are purely iron oxide Fe3O4 (42.9 at% Fe and 57.1 at% O), which suggest that the plaquettes are of aqueous origin as it is difficult to form pure magnetite as a nebular condensate. The selected area electron diffraction (SAED) patterns acquired across the plaquettes show that the magnetite discs are single crystals. SEM and EBSD analyses suggest that the planar surfaces of the magnetite discs belong to the {100} planes of the cubic inverse spinel structure, which are supported by our TEM observations. Kerridge et al. suggested that the epitaxial relationship between magnetite plaquette and carbonate determines the magnetite face. However, according to our TEM observation, the association of magnetite with porous networks of phyllosilicate indicates that the epitaxial relationship with carbonate is not essential to the formation of magnetite plaquettes. It was difficult to determine the preferred rotational orientation of the plaquettes due to the symmetry of the cubic structure, however, we are able to observe small but consistent rotational orientation across several discs within a plaquette.

Synthesis of Platelike {100} SrTiO3 Particles by Topochemical Microcrystal Conversion and Fabrication of Grain-Oriented Ceramics

NASA Astrophysics Data System (ADS)

Saito, Yasuyoshi; Takao, Hisaaki

2006-09-01

Platelike SrTiO3 particles with a cubic perovskite structure were synthesized by topochemical microcrystal conversion (TMC) from platelike precursor particles of layer-structured SrBi4Ti4O15 at 950 °C. SrTiO3 particles preserved the shape of precursor particles, and had a thickness of approximately 0.5 μm and a width of 5-10 μm. X-ray diffraction analysis revealed that in the TMC reaction, the crystallographic {001} plane of SrBi4Ti4O15 is converted into the {100} plane of SrTiO3. Using the platelike SrTiO3 particles as a template in templated grain growth method, dense {100} grain-oriented SrTiO3 ceramics having a {100} orientation degree (Lotgering’s factor) higher than 91% could be fabricated at sintering temperatures between 1350 and 1550 °C. The maximum orientation factor reached 99.3%.

300% Enhancement of Carrier Mobility in Uniaxial-Oriented Perovskite Films Formed by Topotactic-Oriented Attachment

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

Kim, Dong Hoe; Park, Jaehong; Li, Zhen

Organic-inorganic perovskites with intriguing optical and electrical properties have attracted significant research interests due to their excellent performance in optoelectronic devices. Recent efforts on preparing uniform and large-grain polycrystalline perovskite films have led to enhanced carrier lifetime up to several microseconds. However, the mobility and trap densities of polycrystalline perovskite films are still significantly behind their single-crystal counterparts. Here, a facile topotactic-oriented attachment (TOA) process to grow highly oriented perovskite films, featuring strong uniaxial-crystallographic texture, micrometer-grain morphology, high crystallinity, low trap density (≈4 x 10 14 cm -3), and unprecedented 9 GHz charge-carrier mobility (71 cm 2 V -1 smore » -1), is demonstrated. TOA-perovskite-based n-i-p planar solar cells show minimal discrepancies between stabilized efficiency (19.0%) and reverse-scan efficiency (19.7%). In conclusion, the TOA process is also applicable for growing other state-of-the-art perovskite alloys, including triple-cation and mixed-halide perovskites.« less

300% Enhancement of Carrier Mobility in Uniaxial-Oriented Perovskite Films Formed by Topotactic-Oriented Attachment

DOE PAGES

Kim, Dong Hoe; Park, Jaehong; Li, Zhen; ...

2017-04-18

Organic-inorganic perovskites with intriguing optical and electrical properties have attracted significant research interests due to their excellent performance in optoelectronic devices. Recent efforts on preparing uniform and large-grain polycrystalline perovskite films have led to enhanced carrier lifetime up to several microseconds. However, the mobility and trap densities of polycrystalline perovskite films are still significantly behind their single-crystal counterparts. Here, a facile topotactic-oriented attachment (TOA) process to grow highly oriented perovskite films, featuring strong uniaxial-crystallographic texture, micrometer-grain morphology, high crystallinity, low trap density (≈4 x 10 14 cm -3), and unprecedented 9 GHz charge-carrier mobility (71 cm 2 V -1 smore » -1), is demonstrated. TOA-perovskite-based n-i-p planar solar cells show minimal discrepancies between stabilized efficiency (19.0%) and reverse-scan efficiency (19.7%). In conclusion, the TOA process is also applicable for growing other state-of-the-art perovskite alloys, including triple-cation and mixed-halide perovskites.« less

Experimentally determined isotope effect during Mg-Fe interdiffusion in olivine

NASA Astrophysics Data System (ADS)

Sio, C. K. I.; Roskosz, M.; Dauphas, N.; Bennett, N.; Mock, T. D.; Shahar, A.

2017-12-01

Isotopic fractionation provides the most direct means to investigate the nature of chemical zoning in minerals, which can be produced by either diffusive transport or crystal growth. Misinterpreting the nature of chemical zoning can result in erroneous conclusions regarding magmatic cooling rates and diffusion timescales. Isotopes are useful in this regard because the light isotopes diffuse faster than their heavier counterparts. As a result, isotopic fractionations should be associated with chemical zoning profiles if they are diffusion-driven. In contrast, little isotopic fractionation is associated with crystal growth during slow cooling at magmatic temperatures. The isotope effect for diffusion is described by β and is related to the mass (m) and diffusivity (D) of isotopes i and j of an element via: Di/Dj = (mj/mi)β. To model isotopic profiles, knowledge of β is required. Several estimates of β for Mg and Fe diffusion in olivine have been reported using natural samples but these estimates are uncertain because they depend on the choice of modeling parameters (Sio et al., 2013; Oeser et al., 2015; Collinet et al., 2017). We have experimentally determined β for Fe (βFe) in olivine as a function of crystallographic orientation, composition, and temperature. Thirty experiments have been conducted by juxtaposing crystallographically oriented olivine crystals to make Fo83.4-Fo88.8 and Fo88.8-Fo100 diffusion couples. These diffusion couples were annealed in a 1 atm gas mixing furnace at 1200 °C, 1300 °C or 1400 °C at QFM - 1.5 for up to 15 days. Chemical profiles were characterized using an electron microprobe and isotopic analyses were done using laser ablation MC-ICPMS. We found a crystallographic dependence of βFe for the Fo88.8-Fo100 couple where βFe [100] ≈ βFe [010] > βFe [001]. For the Fo83.4-Fo88.8 couple, βFe is 0.16 ± 0.09 (2σ) for all 3 major crystallographic axes. A temperature dependence of βFe could not be resolved. These experimentally determined β-values can be used in conjunction with the Mg-Fe diffusivities given in Dohmen and Chakraborty (2007) to simultaneously model the chemical-isotopic profiles of olivine to retrieve cooling and crystallization histories of magmatic rocks.

A preliminary neutron crystallographic study of thaumatin

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

Teixeira, Susana C. M.; Institut Laue Langevin, 6 Rue Jules Horowitz, 38042 Grenoble; EPSAM and ISTM, Keele University, Staffordshire ST5 5BG

2008-05-01

Preliminary neutron crystallographic data from the sweet protein thaumatin have been recorded using the LADI-III diffractometer at the Institut Laue Langevin (ILL). The results illustrate the feasibility of a full neutron structural analysis aimed at further understanding the molecular basis of the perception of sweet taste. Such an analysis will exploit the use of perdeuterated thaumatin. A preliminary neutron crystallographic study of the sweet protein thaumatin is presented. Large hydrogenated crystals were prepared in deuterated crystallization buffer using the gel-acupuncture method. Data were collected to a resolution of 2 Å on the LADI-III diffractometer at the Institut Laue Langevin (ILL).more » The results demonstrate the feasibility of a full neutron crystallographic analysis of this structure aimed at providing relevant information on the location of H atoms, the distribution of charge on the protein surface and localized water in the structure. This information will be of interest for understanding the specificity of thaumatin–receptor interactions and will contribute to further understanding of the molecular mechanisms underlying the perception of taste.« less

Using galvanostatic electroforming of Bi 1–xSb x nanowires to control composition, crystallinity, and orientation

DOE PAGES

Limmer, Steven J.; Medlin, Douglas L.; Siegal, Michael P.; ...

2014-12-03

When using galvanostatic pulse deposition, we studied the factors influencing the quality of electroformed Bi 1–xSb x nanowires with respect to composition, crystallinity, and preferred orientation for high thermoelectric performance. Two nonaqueous baths with different Sb salts were investigated. The Sb salts used played a major role in both crystalline quality and preferred orientations. Nanowire arrays electroformed using an SbI 3 -based chemistry were polycrystalline with no preferred orientation, whereas arrays electroformed from an SbCl 3-based chemistry were strongly crystallographically textured with the desired trigonal orientation for optimal thermoelectric performance. From the SbCl 3 bath, the electroformed nanowire arraysmore » were optimized to have nanocompositional uniformity, with a nearly constant composition along the nanowire length. Moreover, nanowires harvested from the center of the array had an average composition of Bi 0.75 Sb 0.25. However, the nanowire compositions were slightly enriched in Sb in a small region near the edges of the array, with the composition approaching Bi 0.70Sb 0.30.« less

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

Killian, Christopher; Metzler, Rebecca; Gong, Y. U. T.

Sea urchin teeth are remarkable and complex calcite structures, continuously growing at the forming end and self-sharpening at the mature grinding tip. The calcite (CaCO{sub 3}) crystals of tooth components, plates, fibers, and a high-Mg polycrystalline matrix, have highly co-oriented crystallographic axes. This ability to co-orient calcite in a mineralized structure is shared by all echinoderms. However, the physico-chemical mechanism by which calcite crystals become co-oriented in echinoderms remains enigmatic. Here, we show differences in calcite c-axis orientations in the tooth of the purple sea urchin (Strongylocentrotus purpuratus), using high-resolution X-ray photoelectron emission spectromicroscopy (X-PEEM) and microbeam X-ray diffraction ({mu}XRD).more » All plates share one crystal orientation, propagated through pillar bridges, while fibers and polycrystalline matrix share another orientation. Furthermore, in the forming end of the tooth, we observe that CaCO{sub 3} is present as amorphous calcium carbonate (ACC). We demonstrate that co-orientation of the nanoparticles in the polycrystalline matrix occurs via solid-state secondary nucleation, propagating out from the previously formed fibers and plates, into the amorphous precursor nanoparticles. Because amorphous precursors were observed in diverse biominerals, solid-state secondary nucleation is likely to be a general mechanism for the co-orientation of biomineral components in organisms from different phyla.« less

Mesocrystals in Biominerals and Colloidal Arrays.

PubMed

Bergström, Lennart; Sturm née Rosseeva, Elena V; Salazar-Alvarez, German; Cölfen, Helmut

2015-05-19

Mesocrystals, which originally was a term to designate superstructures of nanocrystals with a common crystallographic orientation, have now evolved to a materials concept. The discovery that many biominerals are mesocrystals generated a large research interest, and it was suggested that mesocrystals result in better mechanical performance and optical properties compared to single crystalline structures. Mesocrystalline biominerals are mainly found in spines or shells, which have to be mechanically optimized for protection or as a load-bearing skeleton. Important examples include red coral and sea urchin spine as well as bones. Mesocrystals can also be formed from purely synthetic components. Biomimetic mineralization and assembly have been used to produce mesocrystals, sometimes with complex hierarchical structures. Important examples include the fluorapatite mesocrystals with gelatin as the structural matrix, and mesocrystalline calcite spicules with impressive strength and flexibility that could be synthesized using silicatein protein fibers as template for calcium carbonate deposition. Self-assembly of nanocrystals can also result in mesocrystals if the nanocrystals have a well-defined size and shape and the assembly conditions are tuned to allow the nanoparticles to align crystallographically. Mesocrystals formed by assembly of monodisperse metallic, semiconducting, and magnetic nanocrystals are a type of colloidal crystal with a well-defined structure on both the atomic and mesoscopic length scale.Mesocrystals typically are hybrid materials between crystalline nanoparticles and interspacing amorphous organic or inorganic layers. This structure allows to combine disparate materials like hard but brittle nanocrystals with a soft and ductile amorphous material, enabling a mechanically optimized structural design as realized in the sea urchin spicule. Furthermore, mesocrystals can combine the properties of individual nanocrystals like the optical quantum size effect, surface plasmon resonance, and size dependent magnetic properties with a mesostructure and morphology tailored for specific applications. Indeed, mesocrystals composed of crystallographically aligned polyhedral or rodlike nanocrystals with anisotropic properties can be materials with strongly directional properties and novel collective emergent properties. An additional advantage of mesocrystals is that they can combine the properties of nanoparticles with a structure on the micro- or macroscale allowing for much easier handling.

Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data?

PubMed

Ramírez, David; Caballero, Julio

2018-04-28

Molecular docking is the most frequently used computational method for studying the interactions between organic molecules and biological macromolecules. In this context, docking allows predicting the preferred pose of a ligand inside a receptor binding site. However, the selection of the “best” solution is not a trivial task, despite the widely accepted selection criterion that the best pose corresponds to the best energy score. Here, several rigid-target docking methods were evaluated on the same dataset with respect to their ability to reproduce crystallographic binding orientations, to test if the best energy score is a reliable criterion for selecting the best solution. For this, two experiments were performed: (A) to reconstruct the ligand-receptor complex by performing docking of the ligand in its own crystal structure receptor (defined as self-docking), and (B) to reconstruct the ligand-receptor complex by performing docking of the ligand in a crystal structure receptor that contains other ligand (defined as cross-docking). Root-mean square deviation (RMSD) was used to evaluate how different the obtained docking orientation is from the corresponding co-crystallized pose of the same ligand molecule. We found that docking score function is capable of predicting crystallographic binding orientations, but the best ranked solution according to the docking energy is not always the pose that reproduces the experimental binding orientation. This happened when self-docking was achieved, but it was critical in cross-docking. Taking into account that docking is typically used with predictive purposes, during cross-docking experiments, our results indicate that the best energy score is not a reliable criterion to select the best solution in common docking applications. It is strongly recommended to choose the best docking solution according to the scoring function along with additional structural criteria described for analogue ligands to assure the selection of a correct docking solution.

The effect of oriented microcracks and crystallographic and shape preferred orientation on bulk elastic anisotropy of a foliated biotite gneiss from Outokumpu

NASA Astrophysics Data System (ADS)

Kern, H.; Ivankina, T. I.; Nikitin, A. N.; Lokajíček, T.; Pros, Z.

2008-10-01

Elastic anisotropy is an important property of crustal and mantle rocks. This study investigates the contribution of oriented microcracks and crystallographic (LPO) and shape preferred orientation (SPO) to the bulk elastic anisotropy of a strongly foliated biotite gneiss, using different methodologies. The rock is felsic in composition (about 70 vol.% SiO 2) and made up by about 40 vol.% quartz, 37 vol.% plagioclase and 23 vol.% biotite. Measurements of compressional (Vp) and shear wave (Vs) velocities on a sample cube in the three foliation-related structural directions (up to 600 MPa) and of the 3D P-wave velocity distribution on a sample sphere (up to 200 MPa) revealed a strong pressure sensitivity of Vp, Vs and P-wave anisotropy in the low pressure range. A major contribution to bulk anisotropy is from biotite. Importantly, intercrystalline and intracrystalline cracks are closely linked to the morphologic sheet plane (001) of the biotite minerals, leading to very high anisotropy at low pressure. Above about 150 MPa the effect of cracks is almost eliminated, due to progressive closure of microcracks. The residual (pressure-independent) part of velocity anisotropy is mainly caused by the strong alignment of the platy biotite minerals, displaying a strong SPO and LPO. Calculation of the 3D velocity distribution based on neutron diffraction texture measurements of biotite, quartz, and plagioclase and their single-crystal properties give evidence for an important contribution of the biotite LPO to the intrinsic velocity anisotropy, confirming the experimental findings that maximum and minimum velocities and shear wave splitting are closely related to foliation. Comparison of the LPO-based calculated anisotropy (about 8%) with measured intrinsic anisotropy (about 15% at 600 MPa) give hints for a major contribution of SPO to the bulk anisotropy of the rock.

The relevance of grain dissection for grain size reduction in polar ice: insights from numerical models and ice core microstructure analysis

NASA Astrophysics Data System (ADS)

Steinbach, Florian; Kuiper, Ernst-Jan N.; Eichler, Jan; Bons, Paul D.; Drury, Martyn R.; Griera, Albert; Pennock, Gill M.; Weikusat, Ilka

2017-09-01

The flow of ice depends on the properties of the aggregate of individual ice crystals, such as grain size or lattice orientation distributions. Therefore, an understanding of the processes controlling ice micro-dynamics is needed to ultimately develop a physically based macroscopic ice flow law. We investigated the relevance of the process of grain dissection as a grain-size-modifying process in natural ice. For that purpose, we performed numerical multi-process microstructure modelling and analysed microstructure and crystallographic orientation maps from natural deep ice-core samples from the North Greenland Eemian Ice Drilling (NEEM) project. Full crystallographic orientations measured by electron backscatter diffraction (EBSD) have been used together with c-axis orientations using an optical technique (Fabric Analyser). Grain dissection is a feature of strain-induced grain boundary migration. During grain dissection, grain boundaries bulge into a neighbouring grain in an area of high dislocation energy and merge with the opposite grain boundary. This splits the high dislocation-energy grain into two parts, effectively decreasing the local grain size. Currently, grain size reduction in ice is thought to be achieved by either the progressive transformation from dislocation walls into new high-angle grain boundaries, called subgrain rotation or polygonisation, or bulging nucleation that is assisted by subgrain rotation. Both our time-resolved numerical modelling and NEEM ice core samples show that grain dissection is a common mechanism during ice deformation and can provide an efficient process to reduce grain sizes and counter-act dynamic grain-growth in addition to polygonisation or bulging nucleation. Thus, our results show that solely strain-induced boundary migration, in absence of subgrain rotation, can reduce grain sizes in polar ice, in particular if strain energy gradients are high. We describe the microstructural characteristics that can be used to identify grain dissection in natural microstructures.

Elastic wave velocities, chemistry and modal mineralogy of crustal rocks sampled by the Outokumpu scientific drill hole: Evidence from lab measurements and modeling

NASA Astrophysics Data System (ADS)

Kern, H.; Mengel, K.; Strauss, K. W.; Ivankina, T. I.; Nikitin, A. N.; Kukkonen, I. T.

2009-07-01

The Outokumpu scientific deep drill hole intersects a 2500 m deep Precambrian crustal section comprising a 1300 m thick biotite-gneiss series (mica schists) at top, followed by a 200 m thick meta-ophiolite sequence, underlain again by biotite gneisses (mica schists) (500 m thick) with intercalations of amphibolite and meta-pegmatoids (pegmatitic granite). From 2000 m downward the dominating rock types are meta-pegmatoids (pegmatitic granite). Average isotropic intrinsic P- and S-wave velocities and densities of rocks were calculated on the basis of the volume fraction of the constituent minerals and their single crystal properties for 29 core samples covering the depth range 198-2491 m. The modal composition of the rocks is obtained from bulk rock (XRF) and mineral chemistry (microprobe), using least squares fitting. Laboratory seismic measurements on 13 selected samples representing the main lithologies revealed strong anisotropy of P- and S-wave velocities and shear wave splitting. Seismic anisotropy is strongly related to foliation and is, in particular, an important property of the biotite gneisses, which dominate the upper and lower gneiss series. At in situ conditions, velocity anisotropy is largely caused by oriented microcracks, which are not completely closed at the pressures corresponding to the relatively shallow depth drilled by the borehole, in addition to crystallographic preferred orientation (CPO) of the phyllosilicates. The contribution of CPO to bulk anisotropy is confirmed by 3D velocity calculations based on neutron diffraction texture measurements. For vertical incidence of the wave train, the in situ velocities derived from the lab measurements are significantly lower than the measured and calculated intrinsic velocities. The experimental results give evidence that the strong reflective nature of the ophiolite-derived rock assemblages is largely affected by oriented microcracks and preferred crystallographic orientation of major minerals, in addition to the lithologic control.

Deformation-related microstructures in magmatic zircon and implications for diffusion

NASA Astrophysics Data System (ADS)

Reddy, Steven Michael; Timms, Nicholas E.; Hamilton, Patrick Joseph; Smyth, Helen R.

2009-02-01

An undeformed glomeroporphyritic andesite from the Sunda Arc of Java, Indonesia, contains zoned plagioclase and amphibole glomerocrysts in a fine-grained groundmass and records a complex history of adcumulate formation and subsequent magmatic disaggregation. A suite of xenocrystic zircon records Proterozoic and Archaean dates whilst a discrete population of zoned, euhedral, igneous zircon yields a SHRIMP U-Pb crystallisation age of 9.3 ± 0.2 Ma. Quantitative microstructural analysis of zircon by electron backscatter diffraction (EBSD) shows no deformation in the inherited xenocrysts, but intragrain orientation variations of up to 30° in 80% of the young zircon population. These variations are typically accommodated by both progressive crystallographic bending and discrete low angle boundaries that overprint compositional growth zoning. Dispersion of crystallographic orientations are dominantly by rotation about an axis parallel to the zircon c-axis [001], which is coincident with the dominant orientation of misorientation axes of adjacent analysis points in EBSD maps. Less common <100> misorientation axes account for minor components of crystallographic dispersion. These observations are consistent with zircon deformation by dislocation creep and the formation of tilt and twist boundaries associated with the operation of <001>{100} and <100>{010} slip systems. The restriction of deformation microstructures to large glomerocrysts and the young magmatic zircon population, and the absence of deformation within the host igneous rock and inherited zircon grains, indicate that zircon deformation took place within a low-melt fraction (<5% melt), mid-lower crustal cumulate prior to fragmentation during magmatic disaggregation and entrainment of xenocrystic zircons during magmatic decompression. Tectonic stresses within the compressional Sunda Arc at the time of magmatism are considered to be the probable driver for low-strain deformation of the cumulate in the late stages of initial crystallisation. These results provide the first evidence of crystal plastic dislocation creep in zircon associated with magmatic crystallisation and indicate that the development of crystal-plastic microstructures in zircon is not restricted to high-strain rocks. Such microstructures have previously been shown to enhance bulk diffusion of trace elements (U, Th and REE) in zircon. The development of deformation microstructures, and therefore multiple diffusion pathways in zircon in the magmatic environment, has significant implications for the interpretation of geochemical data from igneous zircon and the trace element budgets of melts due to the potential enhancement of bulk diffusion and dissolution rates.

Fusion boundary microstructure evolution in aluminum alloys

NASA Astrophysics Data System (ADS)

Kostrivas, Anastasios Dimitrios

2000-10-01

A melting technique was developed to simulate the fusion boundary of aluminum alloys using the GleebleRTM thermal simulator. Using a steel sleeve to contain the aluminum, samples were heated to incremental temperatures above the solidus temperature of a number of alloys. In alloy 2195, a 4wt%Cu-1wt%Li alloy, an equiaxed non-dendritic zone (EQZ) could be formed by heating in the temperature range from approximately 630 to 640°C. At temperatures above 640°C, solidification occurred by the normal epitaxial nucleation and growth mechanism. Fusion boundary behavior was also studied in alloys 5454-H34, 6061-T6, and 2219-T8. Additionally, experimental alloy compositions were produced by making bead on plate welds using an alloy 5454-H32 base metal and 5025 or 5087 filler metals. These filler metals contain zirconium and scandium additions, respectively, and were expected to influence nucleation and growth behavior. Both as-welded and welded/heat treated (540°C and 300°C) substrates were tested by melting simulation, resulting in dendritic and EQZ structures depending on composition and substrate condition. Orientation imaging microscopy (OIM(TM)) was employed to study the crystallographic character of the microstructures produced and to verify the mechanism responsible for EQZ formation. OIM(TM) proved that grains within the EQZ have random orientation. In all other cases, where the simulated microstructures were dendritic in nature, it was shown that epitaxy was the dominant mode of nucleation. The lack of any preferred crystallographic orientation relationship in the EQZ supports a theory proposed by Lippold et al that the EQZ is the result of heterogeneous nucleation within the weld unmixed zone. EDS analysis of the 2195 on STEM revealed particles with ternary composition consisted of Zr, Cu and Al and a tetragonal type crystallographic lattice. Microdiffraction line scans on EQZ grains in the alloy 2195 showed very good agreement between the measured Cu composition within the interior of the non-dendritic grains and the corresponding value the Scheil equation predicts for the first solid to form upon solidification for a binary Al-Cu alloy with identical Cu composition. In the context of the alloys, compositions and substrate conditions examined a mechanistic model for EQZ zone formation is proposed, helpful in adjusting base metal compositions and/or substrate conditions to control fusion boundary microstructure.

Orientation Control of Interfacial Magnetism at La 0.67Sr 0.33MnO 3/SrTiO 3 Interfaces

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

Guo, Er-Jia; Charlton, Timothy; Ambaye, Haile

Understanding the magnetism at the interface between a ferromagnet and an insulator is essential because the commonly posited magnetic “dead” layer close to an interface can be problematic in magnetic tunnel junctions. Previously, degradation of the magnetic interface was attributed to charge discontinuity across the interface. In this paper, the interfacial magnetism was investigated using three identically prepared La 0.67Sr 0.33MnO 3 (LSMO) thin films grown on different oriented SrTiO 3 (STO) substrates by polarized neutron reflectometry. In all cases the magnetization at the LSMO/STO interface is larger than the film bulk. We show that the interfacial magnetization is largestmore » across the LSMO/STO interfaces with (001) and (111) orientations, which have the largest net charge discontinuities across the interfaces. In contrast, the magnetization of LSMO/STO across the (110) interface, the orientation with no net charge discontinuity, is the smallest of the three orientations. We show that a magnetically degraded interface is not intrinsic to LSMO/STO heterostructures. Finally, the approach to use different crystallographic orientations provides a means to investigate the influence of charge discontinuity on the interfacial magnetization.« less

Orientation Control of Interfacial Magnetism at La 0.67Sr 0.33MnO 3/SrTiO 3 Interfaces

DOE PAGES

Guo, Er-Jia; Charlton, Timothy; Ambaye, Haile; ...

2017-05-16

Understanding the magnetism at the interface between a ferromagnet and an insulator is essential because the commonly posited magnetic “dead” layer close to an interface can be problematic in magnetic tunnel junctions. Previously, degradation of the magnetic interface was attributed to charge discontinuity across the interface. In this paper, the interfacial magnetism was investigated using three identically prepared La 0.67Sr 0.33MnO 3 (LSMO) thin films grown on different oriented SrTiO 3 (STO) substrates by polarized neutron reflectometry. In all cases the magnetization at the LSMO/STO interface is larger than the film bulk. We show that the interfacial magnetization is largestmore » across the LSMO/STO interfaces with (001) and (111) orientations, which have the largest net charge discontinuities across the interfaces. In contrast, the magnetization of LSMO/STO across the (110) interface, the orientation with no net charge discontinuity, is the smallest of the three orientations. We show that a magnetically degraded interface is not intrinsic to LSMO/STO heterostructures. Finally, the approach to use different crystallographic orientations provides a means to investigate the influence of charge discontinuity on the interfacial magnetization.« less

Twin related domains in 3D microstructures of conventionally processed and grain boundary engineered materials

DOE PAGES

Lind, Jonathan; Li, Shiu Fai; Kumar, Mukul

2016-05-20

The concept of twin-limited microstructures has been explored in the literature as a crystallographically constrained grain boundary network connected via only coincident site lattice (CSL) boundaries. The advent of orientation imaging has made classification of twin-related domains (TRD) or any other orientation cluster experimentally accessible in 2D using EBSD. With the emergence of 3D orientation mapping, a comparison of TRDs in measured 3D microstructures is performed in this paper and compared against their 2D counterparts. The TRD analysis is performed on a conventionally processed (CP) and a grain boundary engineered (EM) high purity copper sample that have been subjected tomore » successive anneal procedures to promote grain growth. Finally, the EM sample shows extremely large TRDs which begin to approach that of a twin-limited microstructure, while the TRDs in the CP sample remain relatively small and remote.« less

Spall behaviour of single crystal aluminium at three principal orientations

NASA Astrophysics Data System (ADS)

Owen, G. D.; Chapman, D. J.; Whiteman, G.; Stirk, S. M.; Millett, J. C. F.; Johnson, S.

2017-10-01

A series of plate impact experiments have been conducted to study the spall strength of the three principal crystallographic orientations of single crystal aluminium ([100], [110] and, [111]) and ultra-pure polycrystalline aluminium. The samples have been shock loaded at two impact stresses (4 GPa and 10 GPa). Significant differences have been observed in the elastic behaviour, the pullback velocities, and the general shape of the wave profiles, which can be accounted for by considerations of the microscale homogeneity, the dislocation density, and the absence of grain boundaries in the single crystal materials. The data have shown that there is a consistent order of spall strength measured for the four sample materials. The [111] orientation has the largest spall strength and elastic limit, followed closely by [110], [100], and then the polycrystalline material. This order is consistent with both quasi-static data and geometrical consideration of Schmid factors.

Evaluation of the optical characteristics of c-axis oriented zinc oxide thin films grown by sol gel spin coating technique

NASA Astrophysics Data System (ADS)

Baisakh, K.; Behera, S.; Pati, S.

2018-03-01

In this work we have systematically studied the optical characteristics of synthesized wurzite zinc oxide thin films exhibiting (002) orientation. Using sol gel spin coating technique zinc oxide thin films are grown on pre cleaned fused quartz substrates. Structural properties of the films are studied using X-ray diffraction analysis. Micro structural analysis and thickness of the grown samples are analyzed using field emission scanning electron microscopy. With an aim to investigate the optical characteristics of the grown zinc oxide thin films the transmission and reflection spectra are evaluated in the ultraviolet-visible (UV-VIS) range. Using envelope method, the refractive index, extinction coefficient, absorption coefficient, band gap energy and the thickness of the synthesized films are estimated from the recorded UV-VIS spectra. An attempt has also been made to study the influence of crystallographic orientation on the optical characteristics of the grown films.

The Evolution of In-Grain Misorientation Axes (IGMA) During Deformation of Wrought Magnesium Alloy AZ31

NASA Astrophysics Data System (ADS)

Chun, Y. B.; Davies, C. H. J.

Understanding deformation mechanisms is a prerequisite for the development of more formable magnesium alloys. We have developed a novel approach based on analysis of in-grain misorientation axes which allows identification of the dominant slip system for a large number of grains. We investigated the effects of orientations and temperatures on active deformation mechanisms during the rolling of AZ31, including slip, deformation twinning and deformation banding. The IGMA analysis suggests that increasing rolling temperature promotes activation of prism slip which enhances the rollability of the plate favorably oriented for this slip mode. The approach also reveals an orientation-dependent occurrence of deformation banding and its crystallographic relationship with parent grain. It is concluded that IGMA analysis can be effectively used to study deformation mechanism in hcp metals, and can be used as a criterion for validating some crystal plasticity models.

Modelling multi-protein complexes using PELDOR distance measurements for rigid body minimisation experiments using XPLOR-NIH

PubMed Central

Hammond, Colin M.; Owen-Hughes, Tom; Norman, David G.

2014-01-01

Crystallographic and NMR approaches have provided a wealth of structural information about protein domains. However, often these domains are found as components of larger multi domain polypeptides or complexes. Orienting domains within such contexts can provide powerful new insight into their function. The combination of site specific spin labelling and Pulsed Electron Double Resonance (PELDOR) provide a means of obtaining structural measurements that can be used to generate models describing how such domains are oriented. Here we describe a pipeline for modelling the location of thio-reactive nitroxyl spin locations to engineered sties on the histone chaperone Vps75. We then use a combination of experimentally determined measurements and symmetry constraints to model the orientation in which homodimers of Vps75 associate to form homotetramers using the XPLOR-NIH platform. This provides a working example of how PELDOR measurements can be used to generate a structural model. PMID:25448300

Relationship between crystallographic structure of the Ti{sub 2}O{sub 3}/MnS complex inclusion and microstructure in the heat-affected zone (HAZ) in steel processed by oxide metallurgy route and impact toughness

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

Xiong, Zhihui; Liu, Shilong; Wang, Xuemin, E-mail: wxm@mater.ustb.edu.cn

2015-08-15

A new method based on electron back scattered diffraction (EBSD) is proposed to determine the structure of titanium oxide/MnS complex inclusion which induced the formation of intragranular acicular ferrite (IAF) in heat-affected zone (HAZ) in steel processed by oxide metallurgy route. It was found that the complex inclusion was Ti{sub 2}O{sub 3}/MnS, the orientation relationship between Ti{sub 2}O{sub 3} and MnS was also examined, and the crystallographic orientation relationship among IAF, Ti{sub 2}O{sub 3}/MnS complex inclusion, austenite, bainite formed at lower temperature is researched systematically. It was observed that MnS precipitated on Ti{sub 2}O{sub 3} at specific habit plane andmore » direction and MnS had a specific orientation relationship ((0001) Ti{sub 2}O{sub 3}//(111) MnS), <10–10> Ti{sub 2}O{sub 3}//<110> MnS) with respect to Ti{sub 2}O{sub 3}. Intragranular acicular ferrite (IAF) nucleated on MnS part of the Ti{sub 2}O{sub 3}/MnS complex inclusion had no specific orientation relationship with MnS. IAF and the surrounding bainite had different Bain groups, so that there was an increase in high angle boundaries, which was beneficial for the toughness of HAZ. - Highlights: • The inclusion of TiO{sub x}/MnS that induced IAF formation is identified to be Ti{sub 2}O{sub 3}/MnS. • The inclusion is identified based on electron back scattered diffraction (EBSD). • MnS and Ti{sub 2}O{sub 3} had specific orientation relationship of Ti{sub 2}O{sub 3}/MnS complex inclusion. • The IAFs formed on the same inclusion tend to be in one Bain group. • IAF and the surrounding bainite tend to be in different Bain groups.« less

Spin structure of electron subbands in (110)-grown quantum wells

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

Nestoklon, M. O.; Tarasenko, S. A.; Jancu, J.-M.

We present the theory of fine structure of electron states in symmetric and asymmetric zinc-blende-type quantum wells with the (110) crystallographic orientation. By combining the symmetry analysis, sp{sup 3}d{sup 5}s* tight-binding method, and envelope-function approach we obtain quantitative description of in-plane wave vector, well width and applied electric field dependencies of the zero-magnetic-field spin splitting of electron subbands and extract spin-orbit-coupling parameters.

Aromatic dipeptides and their salts—Solid-state linear-dichroic infrared (IR-LD) spectral analysis and ab initio calculations

NASA Astrophysics Data System (ADS)

Ivanova, Bojidarka B.

2008-07-01

Stereo-structural analysis and IR-bands assignment of the aromatic dipeptides L-tryrosyl- L-phenylalanine ( Tyr-Phe), L-phenylalanyl- L-tyrosine ( Phe-Tyr) and their hydrochloride salts have been carried out by means of IR-LD spectroscopy of oriented as nematic liquid crystal suspension solid samples. The experimental data are compared with known crystallographic ones and theoretical predicted geometries at RHF/ and UHF/6-31G**.

Magnetic anisotropy and magnetite textures from experimental shear deformation

NASA Astrophysics Data System (ADS)

Till, Jessica; Moskowitz, Bruce

2015-04-01

Magnetite is a common accessory mineral in crustal rocks and exerts a dominant influence on the magnetic anisotropy of rocks when present. Therefore the deformation behavior of magnetite strongly determines how magnetic fabric develops with increasing strain in a deforming rock. Here we show results from experimental deformation of magnetite-silicate aggregates in high-temperature transpressional shear experiments (1000-1200°C) under moderate shear stresses (10-130 MPa) using a gas-medium deformation apparatus. Anisotropy of magnetic susceptibility, shape preferred orientation (SPO) of magnetite, and electron backscatter diffraction (EBSD) were each used to characterize the magnetite deformation fabrics and intragrain microstructures. Magnetic anisotropy and SPO each increase strongly with increasing strain, which ranged between 100-300%. An interesting feature of the deformation fabrics is that both magnetite SPO and magnetic fabric intensity are stronger at higher temperatures, indicating that strain partitioning between magnetite and the plagioclase matrix decreases at higher temperatures. Although flow laws for magnetite predict it to be weaker than dry plagioclase at the experimental conditions, the temperature-dependence of the fabric strength indicates that magnetite is more viscous than the "wet" plagioclase used in the experiments. In contrast to the magnetic and shape fabrics, crystallographic preferred orientation (CPO) of magnetite is very weak in all deformed samples. In EBSD orientation mapping of individual particles, incipient subgrain boundary formation is evident in magnetite grains, indicating that dislocation creep processes were active in magnetite despite the lack of a well-developed CPO. The weak magnetite CPOs are primarily attributed to multiple slip systems acting in parallel. These findings support the observations of previous studies that crystallographic textures in cubic minerals such as magnetite may be inherently weak or slow to develop and that CPO alone is not always a reliable indicator of deformation mechanisms.

Transmission Kikuchi diffraction and transmission electron forescatter imaging of electropolished and FIB manufactured TEM specimens

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

Zieliński, W., E-mail: wiziel@inmat.pw.edu.pl; Płociński, T.; Kurzydłowski, K.J.

2015-06-15

We present a study of the efficiency of the utility of scanning electron microscope (SEM)-based transmission methods for characterizing grain structure in thinned bulk metals. Foils of type 316 stainless steel were prepared by two methods commonly used for transmission electron microscopy — double-jet electropolishing and focused ion beam milling. A customized holder allowed positioning of the foils in a configuration appropriate for both transmission electron forward scatter diffraction, and for transmission imaging by the use of a forescatter detector with two diodes. We found that both crystallographic orientation maps and dark-field transmitted images could be obtained for specimens preparedmore » by either method. However, for both methods, preparation-induced artifacts may affect the quality or accuracy of transmission SEM data, especially those acquired by the use of transmission Kikuchi diffraction. Generally, the quality of orientation data was better for specimens prepared by electropolishing, due to the absence of ion-induced damage. - Highlights: • The transmission imaging and diffraction techniques are emerging in scanning electron microscopy (SEM) as promising new field of materials characterization. • The manuscript titled: “Transmission Kikuchi Diffraction and Transmission Electron Forescatter Imaging of Electropolished and FIB Manufactured TEM Specimens” documents how different specimen thinning procedures can effect efficiency of transmission Kikuchi diffraction and transmission electron forescatter imaging. • The abilities to make precision crystallographic orientation maps and dark-field images in transmission was studied on electropolished versus focus ion beam manufactured TEM specimens. • Depending on the need, electropolished and focused ion beam technique may produce suitable specimens for transmission imaging and diffraction in SEM.« less

Preliminary crystallographic analysis of the major capsid protein P2 of the lipid-containing bacteriophage PM2

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

Abrescia, Nicola G. A.; Kivelä, Hanna M.; Grimes, Jonathan M.

2005-08-01

The viral capsid protein P2 of bacteriophage PM2 has been crystallized. Preliminary X-ray analysis demonstrates the position and orientation of the two trimers in the asymmetric unit. PM2 (Corticoviridae) is a dsDNA bacteriophage which contains a lipid membrane beneath its icosahedral capsid. In this respect it resembles bacteriophage PRD1 (Tectiviridae), although it is not known whether the similarity extends to the detailed molecular architecture of the virus, for instance the fold of the major coat protein P2. Structural analysis of PM2 has been initiated and virus-derived P2 has been crystallized by sitting-nanodrop vapour diffusion. Crystals of P2 have been obtainedmore » in space group P2{sub 1}2{sub 1}2, with two trimers in the asymmetric unit and unit-cell parameters a = 171.1, b = 78.7, c = 130.1 Å. The crystals diffract to 4 Å resolution at the ESRF BM14 beamline (Grenoble, France) and the orientation of the non-crystallographic threefold axes, the spatial relationship between the two trimers and the packing of the trimers within the unit cell have been determined. The trimers form tightly packed layers consistent with the crystal morphology, possibly recapitulating aspects of the arrangement of subunits in the virus.« less

Combined near- and far-field high-energy diffraction microscopy dataset for Ti-7Al tensile specimen elastically loaded in situ

DOE PAGES

Turner, Todd J.; Shade, Paul A.; Bernier, Joel V.; ...

2016-03-18

High-energy diffraction microscopy (HEDM) constitutes a suite of combined X-ray characterization methods, which hold the unique advantage of illuminating the microstructure and micromechanical state of a material during concurrent in situ mechanical deformation. The data generated from HEDM experiments provides a heretofore unrealized opportunity to validate meso-scale modeling techniques, such as crystal plasticity finite element modeling (CPFEM), by explicitly testing the accuracy of these models at the length scales where the models predict their response. Combining HEDM methods with in situ loading under known and controlled boundary conditions represents a significant challenge, inspiring the recent development of a new high-precisionmore » rotation and axial motion system for simultaneously rotating and axially loading a sample. In this paper, we describe the initial HEDM dataset collected using this hardware on an alpha-titanium alloy (Ti-7Al) under in situ tensile deformation at the Advanced Photon Source, Argonne National Laboratory. We present both near-field HEDM data that maps out the grain morphology and intragranular crystallographic orientations and far-field HEDM data that provides the grain centroid, grain average crystallographic orientation, and grain average elastic strain tensor for each grain. Finally, we provide a finite element mesh that can be utilized to simulate deformation in the volume of this Ti-7Al specimen.« less

The competition between magnetocrystalline and shape anisotropy on the magnetic and magneto-transport properties of crystallographically aligned CuCr2Se4 thin films

NASA Astrophysics Data System (ADS)

Edelman, I.; Esters, M.; Johnson, D. C.; Yurkin, G.; Tarasov, A.; Rautsky, M.; Volochaev, M.; Lyashchenko, S.; Ivantsov, R.; Petrov, D.; Solovyov, L. A.

2017-12-01

Crystallographically aligned nanocrystalline films of the ferromagnetic spinel CuCr2Se4 were successfully synthesized and their structure and alignment were confirmed by X-ray diffraction and high-resolution transmission electron microscopy. The average size of the crystallites is about 200-250 nm, and their (1 1 1) crystal planes are parallel to the film plane. A good match of the film's electronic structure to that of bulk CuCr2Se4 is confirmed by transverse Kerr effect measurements. Four easy 〈1 1 1〉 axes are present in the films. One of these axes is oriented perpendicular and three others are oriented at an angle of 19.5° relative to the film plane. The magnetic properties of the films are determined by a competition between the out-of-plane magnetocrystalline anisotropy and the in-plane shape anisotropy. Magnetic measurements show that the dominating type of anisotropy switches from shape to magnetocrystalline anisotropy near 160 K, which leads to a switch of the effective easy axis from inside the film plane at room temperature to perpendicular to the film plane as the temperature decreases. At last, a moderately large, negative value of the low-temperature magnetoresistance was observed for the first time in CuCr2Se4 films.

A numerical and experimental investigation on seismic anisotropy of Finero Peridotite, Ivrea-Verbano Zone, northern Italy

NASA Astrophysics Data System (ADS)

Zhong, Xin; Frehner, Marcel; Zappone, Alba; Kunze, Karsten

2014-05-01

We present a combined experimental and numerical study on Finero Peridotite to investigate the major factors creating its seismic anisotropy. We extrapolate the ultrasonic seismic wave velocity measured in a hydrostatic pressure vessel to 0 MPa and 250 MPa confining pressure to compare with numerical simulations at atmospheric pressure and to restore the velocity at in-situ lower crustal conditions, respectively. A linear relation between confining pressure and seismic velocity above 80 MPa reveals the intrinsic mechanical property of the bulk rock without the interference of cracks. To visualize the crystallographic preferred orientation (CPO) we use the electron backscatter diffraction (EBSD) method and create crystallographic orientation maps and pole figures. The first also reveals the shape preferred orientation (SPO). We found that very weak CPO but significant SPO exist in most of the peridotite. The Voigt and Reuss bounds as well as the Hill average (VRH) are calculated from EBSD data to visualize seismic velocity and to calculate anisotropy in the form of velocity pole figures. We perform finite element (FE) simulations of wave propagation on the EBSD crystallographic orientation maps to calculate the effective wave velocity at different propagation angles, hence estimate the anisotropy numerically. In fracture-free models the FE simulation results agree well with the Hill average. In one case of a sample containing fractures the FE simulation yields similar minimal velocity as the laboratory measurement, which lies outside the VR bounds. This is a warning that care has to be taken when using VRH averages in fractured rocks. All three velocity estimates (hydrostatic pressure vessel, VRH average, and FE simulation) result in equally weak seismic anisotropy. This is mainly the consequence of weak CPO. Although SPO is significantly stronger it has minor influence on anisotropy. Hydrous minerals influence the seismic anisotropy only when their modal composition is large enough to allow waves to propagate preferentially through them. Unlike hornblende, phlogopite is not proven to be a major source for the seismic anisotropy due to its small modal composition. Seismic velocity is also influenced by the source frequency distribution. A lower-frequency source in the FE simulations results in lower effective velocity regardless of sample orientation. The frequency spectrum of the propagating wave is modified from source to receiver due to scattering at the mineral grains, thus leading to effective negative attenuation factors peaked at around 1-3 MHz depending on the source spectrum. However, compared with other factors, such as CPO, SPO, fractures, or hydrous mineral phases, the effect of the source frequency distribution is minor, but may be influential when extrapolated to seismic frequencies (Hz-kHz). This study provides a comprehensive method combining laboratory measurements, EBSD data, and numerical simulations to estimate seismic anisotropy. Future work may focus on modeling the influence of different pore fluids or more complex fracture geometries on seismic velocity and anisotropy. Acknowledgements This work was supported by the Swiss National Science Foundation (project UPseis, 200021_143319).

Fabrication and properties of radially <001>C textured PMN-PT cylinders for transducer applications

NASA Astrophysics Data System (ADS)

Poterala, Stephen F.; Meyer, Richard J.; Messing, Gary L.

2012-07-01

<001>C Textured PMN-PT ceramics have electromechanical properties (d33 = 850-1050 pm/V, k33 = 0.79-0.83) between those of conventional PZT ceramics and relaxor PMN-PT crystals. In this work, we tailor crystallographic orientation in textured PMN-PT ceramics for transducer designs with non-planar poling surfaces. Specifically, omni-directional cylindrical transducer elements were fabricated using monolithic, radially <001>C textured and poled PMN-PT ceramic. Texture was produced by templated grain growth using NBT-PT templates, which were oriented radially by wrapping green ceramic tapes around a cylindrical mandrel. Finished transducer elements measure ˜5 cm in diameter by ˜2.5 cm in height and demonstrate scalability of textured ceramic fabrication techniques. The fabricated cylinders are ˜50 vol. % textured and show high 31-mode electromechanical properties compared to PZT ceramics (d31 = -259 pm/V, k31 = 0.43, ɛT33 = 3000, and Qm = 350). Frequency bandwidth is related to the square of the hoop mode coupling coefficient kh2, which is ˜60% higher in textured PMN-PT cylinders compared to PZT 5H. Finite element simulations show that this parameter may be further increased by improving texture quality to ≥90 vol. %. Radially textured PMN-PT may thus improve performance in omni-directional cylindrical transducers while avoiding the need for segmented single crystal designs.

Anisotropic charge transport in large single crystals of π-conjugated organic molecules.

PubMed

Hourani, Wael; Rahimi, Khosrow; Botiz, Ioan; Koch, Felix Peter Vinzenz; Reiter, Günter; Lienerth, Peter; Heiser, Thomas; Bubendorff, Jean-Luc; Simon, Laurent

2014-05-07

The electronic properties of organic semiconductors depend strongly on the nature of the molecules, their conjugation and conformation, their mutual distance and the orientation between adjacent molecules. Variations of intramolecular distances and conformation disturb the conjugation and perturb the delocalization of charges. As a result, the mobility considerably decreases compared to that of a covalently well-organized crystal. Here, we present electrical characterization of large single crystals made of the regioregular octamer of 3-hexyl-thiophene (3HT)8 using a conductive-atomic force microscope (C-AFM) in air. We find a large anisotropy in the conduction with charge mobility values depending on the crystallographic orientation of the single crystal. The smaller conduction is in the direction of π-π stacking (along the long axis of the single crystal) with a mobility value in the order of 10(-3) cm(2) V(-1) s(-1), and the larger one is along the molecular axis (in the direction normal to the single crystal surface) with a mobility value in the order of 0.5 cm(2) V(-1) s(-1). The measured current-voltage (I-V) curves showed that along the molecular axis, the current followed an exponential dependence corresponding to an injection mode. In the π-π stacking direction, the current exhibits a space charge limited current (SCLC) behavior, which allows us to estimate the charge carrier mobility.

Effect of Isothermal Temperature on Growth Behavior of Nanostructured Bainite in Laser Cladded Coatings

PubMed Central

Guo, Yanbing; Yao, Chengwu; Feng, Kai; Li, Zhuguo; Chu, Paul K.; Wu, Yixiong

2017-01-01

The growth and propagation behavior of austenite-to-bainite isothermal transformation in laser-cladded, Si-rich, and Fe-based coatings is investigated. The crystallographic features, orientation relationship at different isothermal temperatures, and the morphology of the nanostructured bainite are determined. The Nishiyama-Wassermann type orientation relationship is observed at a high temperature and at a low temperature, and mixed Nishiyama-Wassermann and Kurdjumov-Sach mechanisms are seen. The growth direction is investigated by the partial dislocation theory and an extrapolated model based on the repeated formation of lenticular-shaped subunits and pile-up along the close-packed directions of the close-packed planes. The variants of the bainite growth directions would be more selective at the high transformation temperature. PMID:28773161

Significance of Dauphiné twins in crystallographic fabrics of quartz tectonites

NASA Astrophysics Data System (ADS)

Eske Sørensen, Bjørn

2014-05-01

Dauphine twins are commonly found in quartz tectonites, however their role in deformation processes are not completely understood. This study represents a new attempt to understand the interaction between slip systems and Dauphine twins in deforming quartz-rich rocks at different temperatures. There is no doubt that Dauphine twins are mobilized under stress as this has been shown by experiments for single crystals and in polycrystalline aggregates where distinct crystallographic fabrics develop in previously randomly oriented aggregates related to minimization of elastic energy (Tullis 1972). However in quartz tectonites the Dauphine twin process is a part of interplay between plastic deformation and recovery processes which depends on PT, strain-rate and fluid composition and availability. In quartz tectonites with Y-girdle C-axis (GBM-regime) fabrics Dauphiné twins are abundant, relating different parts of r- and z rhomb "comet" distributions. This is interpreted as completion between prism slip and Dauphiné twinning. Slip rotates grains such that CRSS is low on the prism planes, but then Dauphiné twin boundaries sweeps through the grain back to the orientation giving lower stored elastic energy. The faster recovery at higher temperatures gives subgrain walls slowing down twin movement across the mm-sized grain of the GBM regime. At lower temperatures in the SGR-regime grain-size is reduced and different rotations of the grains are happening due to the domination of rhomb and basal slip. Because recrystallization is effective relative to grain-size the grains are commonly free of internal strain and subgrain walls, allowing the favorably oriented Dauphiné twin member to sweep across the whole grain overwhelming the unfavorably oriented Dauphiné twin member. As a consequence high strain reduces the number of Dauphiné twins and quartz rhomb fabrics appear trigonal, missing the "comet" shape of the GBM regime rhomb fabrics. Since Dauphiné twinning is also efficient at low temperatures rocks deformed in the brittle regime may also display stress-induced movement of Dauphiné twins. Though still highly debated Dauphiné twins and quartz rhombs fabrics may evolve as critical tools for determining paleostress orientation. Tullis, J. and Tullis, T. E., 1972, Preferred orientation of quartz produced by mechanical Dauphine twinning: thermodynamics and axial experiments in H. Heard et al., eds., Flow and Fracture of Rocks, Am. Geophys. Union Monograph 16, 67-82.

Structural, mechanical, electrical and wetting properties of ZrNx films deposited by Ar/N2 vacuum arc discharge: Effect of nitrogen partial pressure

NASA Astrophysics Data System (ADS)

Abdallah, B.; Naddaf, M.; A-Kharroub, M.

2013-03-01

Non-stiochiometric zirconium nitride (ZrNx) thin films have been deposited on silicon substrates by vacuum arc discharge of (N2 + Ar) gas mixtures at different N2 partial pressure ratio. The microstructure, mechanical, electrical and wetting properties of these films are studied by means of X-ray diffraction (XRD), micro-Raman spectroscopy, Rutherford back scattering (RBS) technique, conventional micro-hardness testing, electrical resistivity, atomic force microscopy (AFM) and contact angle (CA) measurements. RBS results and analysis show that the (N/Zr) ratio in the film increases with increasing the N2 partial pressure. A ZrNx film with (Zr/N) ratio in the vicinity of stoichiometric ZrN is obtained at N2 partial pressure of 10%. XRD and Raman results indicate that all deposited films have strained cubic crystal phase of ZrN, regardless of the N2 partial pressure. On increasing the N2 partial pressure, the relative intensity of (1 1 1) orientation with respect to (2 0 0) orientation is seen to decrease. The effect of N2 partial pressure on micro-hardness and the resistivity of the deposited film is revealed and correlated to the alteration of grain size, crystallographic texture, stoichiometry and residual stress developed in the film. In particular, it is found that residual stress and nitrogen incorporation in the film play crucial role in the alteration of micro-hardness and resistivity respectively. In addition, CA and AFM results demonstrate that as N2 partial pressure increases, both the surface hydrophobicity and roughness of the deposited film increase, leading to a significant decrease in the film surface free energy (SFE).

Investigations of nanodimensional Al{sup 2}O{sup 3} films deposited by ion-plasma sputtering onto porous silicon

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

Seredin, P. V., E-mail: paul@phys.vsu.ru; Lenshin, A. S.; Goloshchapov, D. L.

2015-07-15

The purpose of this study is the deposition of nanodimensional Al{sup 2}O{sup 3} films on the surface of nanoporous silicon and also fundamental investigations of the structural, optical, and morphological properties of these materials. Analyzing the results obtained here, it is possible to state that ultrathin nanostructured Al{sup 2}O{sup 3} films can be obtained in the form of threads oriented in one direction and located at a distance of 300–500 nm from each other using ion-plasma sputtering on a layer of porous silicon. Such a mechanism of aluminum-oxide growth is conditioned by the crystallographic orientation of the initial single-crystalline siliconmore » wafer used to fabricate the porous layer. The results of optical spectroscopy show that the Al{sup 2}O{sup 3}/por-Si/Si(111) heterophase structure perfectly transmits electromagnetic radiation in the range of 190–900 nm. The maximum in the dispersion of the refractive index obtained for the Al{sup 2}O{sup 3} film grown on por-Si coincides with the optical-absorption edge for aluminum oxide and is located in the region of ∼5.60 eV. This fact is confirmed by the results of calculations of the optical-absorption spectrum of the Al{sup 2}O{sup 3}/por-Si/Si(lll) heterophase structure. The Al{sup 2}O{sup 3} films formed on the heterophase-structure surface in the form of nanodimensional structured threads can serve as channels of optical conduction and can be rather efficiently introduced into conventional technologies, which are of great importance in microelectronics and optoelectronics.« less

Improvement of adhesion and barrier properties of biomedical stainless steel by deposition of YSZ coatings using RF magnetron sputtering

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

Sánchez-Hernández, Z.E.; CICATA—Altamira, IPN. Grupo CIAMS, Km 14.5, Carretera Tampico-Puerto Industrial Altamira, C. P. 89600, Altamira, Tamps, México; Domínguez-Crespo, M.A., E-mail: mdominguezc@ipn.mx

The AISI 316L stainless steel (SS) has been widely used in both artificial knee and hip joints in biomedical applications. In the present study, yttria stabilized zirconia (YSZ, ZrO{sub 2} + 8% Y{sub 2}O{sub 3}) films were deposited on AISI 316L SS by radio-frequency magnetron sputtering using different power densities (50–250 W) and deposition times (30–120 min) from a YSZ target. The crystallographic orientation and surface morphology were studied using X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The effects of the surface modification on the corrosion performance of AISI 316L SS were evaluated in phosphatemore » buffered saline (PBS) solution using an electrochemical test on both the virgin and coated samples. The YSZ coatings have a (111) preferred orientation during crystal growth along the c-axis for short deposition times (30–60 min), whereas a polycrystalline structure forms during deposition times from 90 to 120 min. The corrosion protective character of the YSZ coatings depends on the crystal size and film thickness. A significant increase in adhesion and corrosion resistance by at least a factor of 46 and a higher breakdown potential were obtained for the deposited coatings at 200 W (120 min). - Highlights: • Well-formed and protective YSZ coatings were achieved on AISI 316L SS substrates. • Films grown at high power and long deposition time have polycrystalline structures. • The crystal size varies from ∼ 5 to 30 nm as both power and deposition time increased. • The differences of corrosion resistance are attributed to internal film structure.« less

Diamond Smoothing Tools

NASA Technical Reports Server (NTRS)

Voronov, Oleg

2007-01-01

Diamond smoothing tools have been proposed for use in conjunction with diamond cutting tools that are used in many finish-machining operations. Diamond machining (including finishing) is often used, for example, in fabrication of precise metal mirrors. A diamond smoothing tool according to the proposal would have a smooth spherical surface. For a given finish machining operation, the smoothing tool would be mounted next to the cutting tool. The smoothing tool would slide on the machined surface left behind by the cutting tool, plastically deforming the surface material and thereby reducing the roughness of the surface, closing microcracks and otherwise generally reducing or eliminating microscopic surface and subsurface defects, and increasing the microhardness of the surface layer. It has been estimated that if smoothing tools of this type were used in conjunction with cutting tools on sufficiently precise lathes, it would be possible to reduce the roughness of machined surfaces to as little as 3 nm. A tool according to the proposal would consist of a smoothing insert in a metal holder. The smoothing insert would be made from a diamond/metal functionally graded composite rod preform, which, in turn, would be made by sintering together a bulk single-crystal or polycrystalline diamond, a diamond powder, and a metallic alloy at high pressure. To form the spherical smoothing tip, the diamond end of the preform would be subjected to flat grinding, conical grinding, spherical grinding using diamond wheels, and finally spherical polishing and/or buffing using diamond powders. If the diamond were a single crystal, then it would be crystallographically oriented, relative to the machining motion, to minimize its wear and maximize its hardness. Spherically polished diamonds could also be useful for purposes other than smoothing in finish machining: They would likely also be suitable for use as heat-resistant, wear-resistant, unlubricated sliding-fit bearing inserts.

Influences of the third and fourth nearest neighbouring interactions on the surface anisotropy of face-centred-cubic metals

NASA Astrophysics Data System (ADS)

Luo, Yongkun; Qin, Rongshan

2014-06-01

The structure and the anisotropic properties of the surfaces of face-centred-cubic (FCC) metals have been studied using the broken-bond model while considering the third and fourth nearest neighbouring (3rd and 4th NN) interactions. The pair potential expressions are obtained using the Rose-Vinet universal potential equation. The model is suitable for calculation of the property of a surface with arbitrary crystallographic orientations and can provide absolute unrelaxed surface energy values using three input parameters, namely the lattice constant, bulk modulus and cohesive energy. These parameters are available for the majority of FCC metals. The numerical results for 7 FCC metals have been obtained and compared with these obtained from ab initio calculations and experimental measurements. Good agreement is observed between the two. Taking into account up to the 4th NN interactions, the overall surface energy anisotropy for FCC metals was found to be between 12% to 16%, and the ratio between the surface energies at (100) and (111) planes was found to be 1.05. These values are less than those reported by conventional calculations but more similar to experimental measurements. It is found that the strength of 3rd and 4th NN interactions differs from one element to another, the Ni and Cu interactions being the most significant while the Au, Pt and Pb interactions are the least significant. This suggests that the polar diagrams of the surface energy of Ni and Cu are different from those of Au, Pt and Pb by showing cusps of the unconventional {110} and high-index {210}, {311} and possibly {135} poles. This provides explanations to the recent experimental observations of the {110}, {210}, {311} and {135} facets in equilibrated Ni and Cu crystallines.

Visible photoassisted room-temperature oxidizing gas-sensing behavior of Sn2S3 semiconductor sheets through facile thermal annealing.

PubMed

Liang, Yuan-Chang; Lung, Tsai-Wen; Wang, Chein-Chung

2016-12-01

Well-crystallized Sn 2 S 3 semiconductor thin films with a highly (111)-crystallographic orientation were grown using RF sputtering. The surface morphology of the Sn 2 S 3 thin films exhibited a sheet-like feature. The Sn 2 S 3 crystallites with a sheet-like surface had a sharp periphery with a thickness in a nanoscale size, and the crystallite size ranged from approximately 150 to 300 nm. Postannealing the as-synthesized Sn 2 S 3 thin films further in ambient air at 400 °C engendered roughened and oxidized surfaces on the Sn 2 S 3 thin films. Transmission electron microscopy analysis revealed that the surfaces of the Sn 2 S 3 thin films transformed into a SnO 2 phase, and well-layered Sn 2 S 3 -SnO 2 heterostructure thin films were thus formed. The Sn 2 S 3 -SnO 2 heterostructure thin film exhibited a visible photoassisted room-temperature gas-sensing behavior toward low concentrations of NO 2 gases (0.2-2.5 ppm). By contrast, the pure Sn 2 S 3 thin film exhibited an unapparent room-temperature NO 2 gas-sensing behavior under illumination. The suitable band alignment at the interface of the Sn 2 S 3 -SnO 2 heterostructure thin film and rough surface features might explain the visible photoassisted room-temperature NO 2 gas-sensing responses of the heterostructure thin film on exposure to NO 2 gas at low concentrations in this work.

Two-Scale Modelling of Effects of Microstructure and Thermomechanical Properties on Dynamic Performance of an Aluminium Alloy

DTIC Science & Technology

2010-09-01

effects of crystallographic texture on the high-rate shear response of a Ti - 6Al - 4V alloy. Schoenfeld and Kad (2002) found that lattice orientations affect...shear response in Ti - 6Al - 4V plates’, Int. J. Plasticity, Vol. 18, pp.461–486. Starink, M.J., Wang, P., Sinclair, I. and Gregson, P.J. (1999... porosity and ceramic inclusions. Rezvanian et al. (2006) studied evolution of dislocation cells in aluminium undergoing severe plastic deformation using

Validation of a Crystal Plasticity Model Using High Energy Diffraction Microscopy

NASA Technical Reports Server (NTRS)

Beaudoin, A. J.; Obstalecki, M.; Storer, R.; Tayon, W.; Mach, J.; Kenesei, P.; Lienert, U.

2012-01-01

High energy diffraction microscopy is used to measure the crystallographic orientation and evolution of lattice strain in an Al Li alloy. The relative spatial arrangement of the several pancake-shaped grains in a tensile sample is determined through in situ and ex situ techniques. A model for crystal plasticity with continuity of lattice spin is posed, where grains are represented by layers in a finite element mesh following the arrangement indicated by experiment. Comparison is drawn between experiment and simulation.

Optical characterization of a low solubility organic compound.

PubMed

Huber, H E

1981-10-01

The X, Y, and Z principal vibration directions along with the principal refractive indexes, optic angle, optical sign, birefringence, optical orientation, and crystal system for the low solubility compound 5-(tetradecyloxy)-2-furancarboxylic acid were determined with a polarizing microscope and spindle stage. The X and Z principal vibration directions are not coincident with the a and c crystallographic axes; however, the Y direction is considered to be coincident with the b axis. Therefore, the crystal is assigned to the monoclinic crystal system. The bladed/lath-shaped crystals rest on one of the two large orthopinacoid (100) faces and present the microscopist with a single plane of optical symmetry. A beta refractive index of 1.555 is observed with the crystal axis of elongation parallel to the polarizer, and a gamma of 1.600-1.660 is observed in the contiguous extinction position. Determination of the optic angle principal vibration directions, and principal refractive indexes was facilitated by mounting the crystals on a spindle stage for rotation about the b crystallographic axis (optic normal).

Piezo-Hall effect and fundamental piezo-Hall coefficients of single crystal n-type 3C-SiC(100) with low carrier concentration

NASA Astrophysics Data System (ADS)

Qamar, Afzaal; Dao, Dzung Viet; Dinh, Toan; Iacopi, Alan; Walker, Glenn; Phan, Hoang-Phuong; Hold, Leonie; Dimitrijev, Sima

2017-04-01

This article reports the results on the piezo-Hall effect in single crystal n-type 3C-SiC(100) having a low carrier concentration. The effect of the crystallographic orientation on the piezo-Hall effect has been investigated by applying stress to the Hall devices fabricated in different crystallographic directions. Single crystal n-type 3C-SiC(100) and 3C-SiC(111) were grown by low pressure chemical vapor deposition at 1250 °C. Fundamental piezo-Hall coefficients were obtained using the piezo-Hall effect measurements as P11 = (-29 ± 1.3) × 10-11 Pa-1, P12 = (11.06 ± 0.5)× 10-11 Pa-1, and P44 = (-3.4 ± 0.7) × 10-11 Pa-1. It has been observed that the piezo-Hall coefficients of n-type 3C-SiC(100) show a completely different behavior as compared to that of p-type 3C-SiC.

Texture and Elastic Anisotropy of Mantle Olivine

NASA Astrophysics Data System (ADS)

Nikitin, A. N.; Ivankina, T. I.; Bourilitchev, D. E.; Klima, K.; Locajicek, T.; Pros, Z.

Eight olivine rock samples from different European regions were collected for neu- tron texture analyses and for P-wave velocity measurements by means of ultrasonic sounding at various confining pressures. The orientation distribution functions (ODFs) of olivine were determined and pole figures of the main crystallographic planes were calculated. The spatial P-wave velocity distributions were determined at confining pressures from 0.1 to 400 MPa and modelled from the olivine textures. In dependence upon the type of rock (xenolith or dunite) different behavior of both the P-wave veloc- ity distributions and the anisotropy coefficients with various confining pressures was observed. In order to explain the interdependence of elastic anisotropy and hydrostatic pressure, a model for polycrystalline olivine rocks was suggested, which considers the influence of the crystallographic and the mechanical textures on the elastic behaviour of the polycrystal. Since the olivine texture depends upon the active slip systems and the deformation temperature, neutron texture analyses enable us to estimate depth and thermodynamical conditions during texture formation.

Maximum likelihood density modification by pattern recognition of structural motifs

DOEpatents

Terwilliger, Thomas C.

2004-04-13

An electron density for a crystallographic structure having protein regions and solvent regions is improved by maximizing the log likelihood of a set of structures factors {F.sub.h } using a local log-likelihood function: (x)+p(.rho.(x).vertline.SOLV)p.sub.SOLV (x)+p(.rho.(x).vertline.H)p.sub.H (x)], where p.sub.PROT (x) is the probability that x is in the protein region, p(.rho.(x).vertline.PROT) is the conditional probability for .rho.(x) given that x is in the protein region, and p.sub.SOLV (x) and p(.rho.(x).vertline.SOLV) are the corresponding quantities for the solvent region, p.sub.H (x) refers to the probability that there is a structural motif at a known location, with a known orientation, in the vicinity of the point x; and p(.rho.(x).vertline.H) is the probability distribution for electron density at this point given that the structural motif actually is present. One appropriate structural motif is a helical structure within the crystallographic structure.

Control of fault shearing on the fabric of a syn-tectonic granite : magnetic fabric and crystallographic preferred orientation (CPO) of quartz input

NASA Astrophysics Data System (ADS)

Walter, Bastien; Géraud, Yves; Diraison, Marc; Oliot, Emilien

2013-04-01

The late-Miocene monzogranitic pluton of Porto Azzurro (PA) on Elba Island (Italy), was emplaced in the footwall of the N-S striking Zuccale Fault (ZF), a Low-Angle Normal Fault (LANF). In the Barbarossa outcrop, this poorly exposed pluton shows few NNE-SSW and WNW-ESE striking shear bands, respectively moderately dipping eastward and steeply dipping northward, which appear to be associated to the brittle fracturation, and no clear relationship between all these structures and the ZF is described. In order to get information about possible relationship between these shear bands, brittle structures and prior fabric of this igneous stock, and about the timing of formation of these ductile deformations relative to the pluton emplacement, rock fabrics were studied on samples taken both inside and outside of one of these shear bands. The magnetic fabric was analyzed with anisotropy of magnetic susceptibility measurements (AMS), and the crystallographic preferred orientations of dynamically recrystallized quartz were measured with the electron back-scattered diffraction (EBSD) method. Quartz CPOs are directly compared, after EBSD data processing, with the macroscopic ductile structures orientation, according to the geographical North. The pooling of data of these two methods reveals two distinct petrofabrics within the Barbarossa monzogranite. The first fabric, with a low dip angle, is identified only on samples taken outside of the influence of the shear bands. Orientation of paramagnetic minerals, with biotite as the main magnetic mineral carrier, and quartz CPOs are consistent, pervasive within the whole outcrop and are linked to the eastward extension produced by the LANF Zuccale Fault. This fabric suggests that the dynamic of the magmatic supplies during emplacement of the pluton of PA was controlled by the LANF's extension, and confirms this magmatic intrusion to be likely syn-tectonic. The second fabric is identified close or within the studied shear bands with a similar orientation to them. Our data show that these ductile structures impose a local new tectonic fabric overprinting the pre-existing one. The common re-orientation of the magnetic minerals, of the recrystallized quartz and of the brittle structures suggest a strain localization and a continuous strain process localized along stain bands from late-magmatic flowing, highlighted by biotite orientation, then during shear bands activation, at temperature around 350-400° C. Finally, these structures would have remained active through the ductile-brittle transition, leading to the localized intense fracturation of the Barbarossa outcrop.

Structure cristalline et analyses thermique et de surface Hirshfeld du diperchlorate de 4-aza­niumyl-2,2,6,6-tétraméthylpipéridin-1-ium

PubMed Central

Boumakhla, Abdessalem; Zid, Mohamed Faouzi; Guesmi, Abderrahmen

2017-01-01

The synthesis of 4-aza­niumyl-2,2,6,6-tetra­methyl­piperidin-1-ium diperchlorate, C9H22N2 2+·2ClO4 −, was carried out from an aqueous reaction of perchloric acid with 4-amino-2,2,6,6-tetra­methyl­piperidine. This compound was characterized by TGA–DSC analysis and single-crystal X-ray diffraction. The piperidine ring of the dication adopts a chair conformation and the orientation of the C—NH3 bond is equatorial. One of the two crystallographically independent perchlorate anions exhibits disorder [occupancies 0.625 (7) and 0.375 (7)]. The crystal packing is constituted by a succession of mixed layers parallel to the (-102) plane, made up of C9H22N2 2+ dications and ClO4 − anions. These ions are linked by normal and bifurcated N—H⋯O hydrogen bonds with R 4 4(12) graph-set motifs, generating a two-dimensional network. The inter­molecular inter­actions in the crystal structure were qu­anti­fied and analysed using Hirshfeld surface analysis. PMID:29250357

Dislocation-induced nanoparticle decoration on a GaN nanowire.

PubMed

Yang, Bing; Yuan, Fang; Liu, Qingyun; Huang, Nan; Qiu, Jianhang; Staedler, Thorsten; Liu, Baodan; Jiang, Xin

2015-02-04

GaN nanowires with homoepitaxial decorated GaN nanoparticles on their surface along the radial direction have been synthesized by means of a chemical vapor deposition method. The growth of GaN nanowires is catalyzed by Au particles via the vapor-liquid-solid (VLS) mechanism. Screw dislocations are generated along the radial direction of the nanowires under slight Zn doping. In contrast to the metal-catalyst-assisted VLS growth, GaN nanoparticles are found to prefer to nucleate and grow at these dislocation sites. High-resolution transmission electron microscopy (HRTEM) analysis demonstrates that the GaN nanoparticles possess two types of epitaxial orientation with respect to the corresponding GaN nanowire: (I) [1̅21̅0]np//[1̅21̅0]nw, (0001)np//(0001)nw; (II) [1̅21̅3]np//[12̅10]nw, (101̅0)np//(101̅0)nw. An increased Ga signal in the energy-dispersive spectroscopy (EDS) profile lines of the nanowires suggests GaN nanoparticle growth at the edge surface of the wires. All the crystallographic results confirm the importance of the dislocations with respect to the homoepitaxial growth of the GaN nanoparticles. Here, screw dislocations situated on the (0001) plane provide the self-step source to enable nucleation of the GaN nanoparticles.

Metal-insulator transition properties of sputtered silicon-doped and un-doped vanadium dioxide films at terahertz range

NASA Astrophysics Data System (ADS)

Zhang, Huafu; Wu, Zhiming; Niu, Ruihua; Wu, Xuefei; he, Qiong; Jiang, Yadong

2015-03-01

Silicon-doped and un-doped vanadium dioxide (VO2) films were synthesized on high-purity single-crystal silicon substrates by means of reactive direct current magnetron sputtering followed by thermal annealing. The structure, morphology and metal-insulator transition properties of silicon-doped VO2 films at terahertz range were measured and compared to those of un-doped VO2 films. X-ray diffraction and scanning electron microscopy indicated that doping the films with silicon significantly affects the preferred crystallographic orientation and surface morphologies (grain size, pores and characteristics of grain boundaries). The temperature dependence of terahertz transmission shows that the transition temperature, hysteresis width and transition sharpness greatly depend on the silicon contents while the transition amplitude was relatively insensitive to the silicon contents. Interestingly, the VO2 film doped with a silicon content of 4.6 at.% shows excellent terahertz switching characteristics, namely a small hysteresis width of 4.5 °C, a giant transmission modulation ratio of about 82% and a relatively low transition temperature of 56.1 °C upon heating. This work experimentally indicates that silicon doping can effectively control not only the surface morphology but also the metal-insulator transition characteristics of VO2 films at terahertz range.

The relationship between anisotropic magnetoresistance and topology of Fermi surface in Td-MoTe2 crystal

NASA Astrophysics Data System (ADS)

Lv, Yang-Yang; Li, Xiao; Pang, Bin; Cao, Lin; Lin, Dajun; Zhang, Bin-Bin; Yao, Shu-Hua; Chen, Y. B.; Zhou, Jian; Dong, Song-Tao; Zhang, Shan-Tao; Lu, Ming-Hui; Chen, Yan-Feng

2017-07-01

Layered transition-metal dichalcogenides have been recently attracted a lot of attention because of their unique physical properties, such as extremely large and anisotropic magnetoresistance (MR) in WTe2. In this work, we observed the abnormally anisotropic MR on Td-MoTe2 crystal that is strongly dependent on the temperature, as well as the orientations of both magnetic field B and electric field E with respect to crystallographic axes of Td-MoTe2. When E//a-axis and B//c-axis, MR is parabolically dependent on B and is as high as 520% under 9 T and 2 K conditions; the MR is quasi-linearly dependent on B when E//a-axis and B//b-axis (E//b-axis and B//c-axis), and the corresponding MR is only 130% (220%); MR is initially parabolically dependent on B, then linearly on B, and finally shows a saturate trend under E//B//a-axis (or E//B//b-axis) conditions, and the MR is about 16% (30%). These anisotropic MR behaviors can be qualitatively explained by the features of the Fermi surface of Td-MoTe2. This work may demonstrate the rich anisotropic physical behavior in layered transition-metal dichalcognides.

Photocatalysis of Modified Transition Metal Oxide Surfaces

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

Batzill, Matthias

The goal of this project has been to establish a cause-effect relationship for photocatalytic activity variations of different structures of the same material; and furthermore gain fundamental understanding on modification of photocatalysts by compositional or surface modifications. The reasoning is that gaining atomic scale understanding of how surface and bulk modifications alter the photo reactivity will lead to design principles for next generation photocatalysts. As a prototypical photocatalyst the research focused on TiO 2 synthesized in well-defined single crystalline form to enable fundamental characterizations.We have obtained results in the following areas: (a) Preparation of epitaxial anatase TiO 2 samples bymore » pulsed laser deposition. (b) Comparison of hydrogen diffusion on different crystallographic surface. (c) Determining the stability of the TiO 2(011)-2x1 reconstruction upon interactions with adsorbates. (d) Characterization of adsorption and (thermal and photo) reaction of molecules with nitro-endgroups, (e) Exploring the possibility of modifying planar model photocatalyst surfaces with graphene to enable fundamental studies on reported enhanced photocatalytic activities of graphene modified transition metal oxides, (f) gained fundamental understanding on the role of crystallographic polymorphs of the same material for their photocatalytic activities.« less

Removal of the Magnetic Dead Layer by Geometric Design

DOE PAGES

Guo, Er-jia; Roldan, Manuel; Charlton, Timothy R.; ...

2018-05-28

The proximity effect is used to engineer interface effects such as magnetoelectric coupling, exchange bias, and emergent interfacial magnetism. However, the presence of a magnetic “dead layer” adversely affects the functionality of a heterostructure. Here in this paper, it is shown that by utilizing (111) polar planes, the magnetization of a manganite ultrathin layer can be maintained throughout its thickness. Combining structural characterization, magnetometry measurements, and magnetization depth profiling with polarized neutron reflectometry, it is found that the magnetic dead layer is absent in the (111)-oriented manganite layers, however, it occurs in the films with other orientations. Quantitative analysis ofmore » local structural and elemental spatial evolutions using scanning transmission electron microscopy and electron energy loss spectroscopy reveals that atomically sharp interfaces with minimal chemical intermixing in the (111)-oriented superlattices. The polar discontinuity across the (111) interfaces inducing charge redistribution within the SrTiO 3 layers is suggested, which promotes ferromagnetism throughout the (111)-oriented ultrathin manganite layers. The approach of eliminating problematic magnetic dead layers by changing the crystallographic orientation suggests a conceptually useful recipe to engineer the intriguing physical properties of oxide interfaces, especially in low dimensionality.« less

Removal of the Magnetic Dead Layer by Geometric Design

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

Guo, Er-jia; Roldan, Manuel; Charlton, Timothy R.

The proximity effect is used to engineer interface effects such as magnetoelectric coupling, exchange bias, and emergent interfacial magnetism. However, the presence of a magnetic “dead layer” adversely affects the functionality of a heterostructure. Here in this paper, it is shown that by utilizing (111) polar planes, the magnetization of a manganite ultrathin layer can be maintained throughout its thickness. Combining structural characterization, magnetometry measurements, and magnetization depth profiling with polarized neutron reflectometry, it is found that the magnetic dead layer is absent in the (111)-oriented manganite layers, however, it occurs in the films with other orientations. Quantitative analysis ofmore » local structural and elemental spatial evolutions using scanning transmission electron microscopy and electron energy loss spectroscopy reveals that atomically sharp interfaces with minimal chemical intermixing in the (111)-oriented superlattices. The polar discontinuity across the (111) interfaces inducing charge redistribution within the SrTiO 3 layers is suggested, which promotes ferromagnetism throughout the (111)-oriented ultrathin manganite layers. The approach of eliminating problematic magnetic dead layers by changing the crystallographic orientation suggests a conceptually useful recipe to engineer the intriguing physical properties of oxide interfaces, especially in low dimensionality.« less

Grain Orientation Dependence of the Residual Lattice Strain in a Cold Rolled Interstitial-Free Steel

DOE PAGES

Xie, Qingge; Gorti, Sarma B.; Sidor, Jurij; ...

2018-01-10

The experimentally measured grain-orientation-dependent residual lattice strains, evolved in an interstitia-free steel after 70% cold rolling reduction, are studied by means of crystal elastic visco-plastic finite element simulations, which provides a very satisfactory prediction of deformation texture. The calculated residual lattice strain pole figure matches well with the experimentally measured counterpart within the highest density regions of major texture components observed. Both experimental evidence and results of modeling clearly indicate that the residual lattice strain is orientation dependent, based on comprehensive information on the evolution of residual lattice strain in various crystallographic orientations during plastic deformation. It appears that inmore » a cold rolled material, there is a general correlation between the stresses developed just prior to unloading and the residual lattice strains in particular directions. Here, it is also shown that the cumulative plastic shear does not reveal a clear correlation with the components of residual lattice strain while presented in the normal correlation plot, however, this relationship can be better understood by means of the orientation distribution function of residual lattice strain, which can be derived from the neutron or X-ray diffraction experiments.« less

Grain Orientation Dependence of the Residual Lattice Strain in a Cold Rolled Interstitial-Free Steel

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

Xie, Qingge; Gorti, Sarma B.; Sidor, Jurij

The experimentally measured grain-orientation-dependent residual lattice strains, evolved in an interstitia-free steel after 70% cold rolling reduction, are studied by means of crystal elastic visco-plastic finite element simulations, which provides a very satisfactory prediction of deformation texture. The calculated residual lattice strain pole figure matches well with the experimentally measured counterpart within the highest density regions of major texture components observed. Both experimental evidence and results of modeling clearly indicate that the residual lattice strain is orientation dependent, based on comprehensive information on the evolution of residual lattice strain in various crystallographic orientations during plastic deformation. It appears that inmore » a cold rolled material, there is a general correlation between the stresses developed just prior to unloading and the residual lattice strains in particular directions. Here, it is also shown that the cumulative plastic shear does not reveal a clear correlation with the components of residual lattice strain while presented in the normal correlation plot, however, this relationship can be better understood by means of the orientation distribution function of residual lattice strain, which can be derived from the neutron or X-ray diffraction experiments.« less

Boosting Photon Harvesting in Organic Solar Cells with Highly Oriented Molecular Crystals via Graphene-Organic Heterointerface.

PubMed

Jo, Sae Byeok; Kim, Hyun Ho; Lee, Hansol; Kang, Boseok; Lee, Seongkyu; Sim, Myungsun; Kim, Min; Lee, Wi Hyoung; Cho, Kilwon

2015-08-25

Photon harvesting in organic solar cells is highly dependent on the anisotropic nature of the optoelectronic properties of photoactive materials. Here, we demonstrate an efficient approach to dramatically enhance photon harvesting in planar heterojunction solar cells by using a graphene-organic heterointerface. A large area, residue-free monolayer graphene is inserted at anode interface to serve as an atomically thin epitaxial template for growing highly orientated pentacene crystals with lying-down orientation. This anisotropic orientation enhances the overall optoelectronic properties, including light absorption, charge carrier lifetime, interfacial energetics, and especially the exciton diffusion length. Spectroscopic and crystallographic analysis reveal that the lying-down orientation persists until a thickness of 110 nm, which, along with increased exciton diffusion length up to nearly 100 nm, allows the device optimum thickness to be doubled to yield significantly enhanced light absorption within the photoactive layers. The resultant photovoltaic performance shows simultaneous increment in Voc, Jsc, and FF, and consequently a 5 times increment in the maximum power conversion efficiency than the equivalent devices without a graphene layer. The present findings indicate that controlling organic-graphene heterointerface could provide a design strategy of organic solar cell architecture for boosting photon harvesting.

The grain size(s) of Black Hills Quartzite deformed in the dislocation creep regime

NASA Astrophysics Data System (ADS)

Heilbronner, Renée; Kilian, Rüdiger

2017-10-01

General shear experiments on Black Hills Quartzite (BHQ) deformed in the dislocation creep regimes 1 to 3 have been previously analyzed using the CIP method (Heilbronner and Tullis, 2002, 2006). They are reexamined using the higher spatial and orientational resolution of EBSD. Criteria for coherent segmentations based on c-axis orientation and on full crystallographic orientations are determined. Texture domains of preferred c-axis orientation (Y and B domains) are extracted and analyzed separately. Subdomains are recognized, and their shape and size are related to the kinematic framework and the original grains in the BHQ. Grain size analysis is carried out for all samples, high- and low-strain samples, and separately for a number of texture domains. When comparing the results to the recrystallized quartz piezometer of Stipp and Tullis (2003), it is found that grain sizes are consistently larger for a given flow stress. It is therefore suggested that the recrystallized grain size also depends on texture, grain-scale deformation intensity, and the kinematic framework (of axial vs. general shear experiments).

3D DDD modelling of dislocation-precipitate interaction in a nickel-based single crystal superalloy under cyclic deformation

NASA Astrophysics Data System (ADS)

Lin, Bing; Huang, Minsheng; Zhao, Liguo; Roy, Anish; Silberschmidt, Vadim; Barnard, Nick; Whittaker, Mark; McColvin, Gordon

2018-06-01

Strain-controlled cyclic deformation of a nickel-based single crystal superalloy has been modelled using three-dimensional (3D) discrete dislocation dynamics (DDD) for both [0 0 1] and [1 1 1] orientations. The work focused on the interaction between dislocations and precipitates during cyclic plastic deformation at elevated temperature, which has not been well studied yet. A representative volume element with cubic γ‧-precipitates was chosen to represent the material, with enforced periodical boundary conditions. In particular, cutting of superdislocations into precipitates was simulated by a back-force method. The global cyclic stress-strain responses were captured well by the DDD model when compared to experimental data, particularly the effects of crystallographic orientation. Dislocation evolution showed that considerably high density of dislocations was produced for [1 1 1] orientation when compared to [0 0 1] orientation. Cutting of dislocations into the precipitates had a significant effect on the plastic deformation, leading to material softening. Contour plots of in-plane shear strain proved the development of heterogeneous strain field, resulting in the formation of shear-band embryos.

Texture and hydride orientation relationship of Zircaloy-4 fuel clad tube during its fabrication for pressurized heavy water reactors

NASA Astrophysics Data System (ADS)

Vaibhaw, Kumar; Rao, S. V. R.; Jha, S. K.; Saibaba, N.; Jayaraj, R. N.

2008-12-01

Zircaloy-4 material is used for cladding tube in pressurized heavy water reactors (PHWRs) of 220 MWe and 540 MWe capacity in India. These tubes are fabricated by using various combinations of thermo-mechanical processes to achieve desired mechanical and corrosion properties. Cladding tube develops crystallographic texture during its fabrication, which has significant influence on its in-reactor performance. Due to radiolytic decomposition of water Zircaloy-4 picks-up hydrogen. This hydrogen in excess of its maximum solubility in reactor operating condition (˜300 °C), precipitates as zirconium hydrides causing embrittlement of cladding tube. Hydride orientation in the radial direction of the tube limits the service life and lowers the fuel burn-up in reactor. The orientation of the hydride primarily depends on texture developed during fabrication. A correlation between hydride orientation ( F n) with the texture in the tube during its fabrication has been developed using a second order polynomial. The present work is aimed at quantification and correlation of texture evolved in Zircaloy-4 cladding tube using Kearn's f-parameter during its fabrication process.

Pulsed-Laser-Induced Melting and Solidification of Thin Metallic Films

NASA Astrophysics Data System (ADS)

Choi, Min Hwan

This thesis focused on investigating excimer-laser induced melting and solidification of thin metallic films on SiO2. Two distinct topics were pursued: (1) microstructural manipulation and optimization of Cu films via SLS of as-deposited Cu films on SiO2, and (2) investigation of oriented heterogeneous nucleation via complete melting and subsequent nucleation-initated solidification of Ni films on SiO2. Close examination of laterally grown grains, which quickly develop rolling direction crystallographic orientation texture due to occlusion of differently oriented grains, reveal, furthermore, that low-angle grain boundaries as well as twins can be generated during the growth. These intra-grain defects are found to appear in a systematic manner (as they are located at specific regions and observed under specific incident energy densities). Significantly longer lateral growth distances observed in Cu films (compared to that of Si films) was attributed to the fact that substantially higher growth rates are expected with simple metallic films at a given interfacial undercooling. The implementation of SLS using Cu films was accomplished quite effectively, as can be expected from the above lateral-growth-related results involving single-shot expeirments. We were able to achieve a variety of large-grained, grain-boundary location and grain-orientation controlled Cu films via various SLS techniques. When performed optimally in accordance with the findings made in chapter 2, the resulting microstructure exhibits large grains, which are primarily devoid of intra-grain defects. For example, 2-shot SLS processed Cu films led to strong rolling direction orientation, while avoiding the formation of low-angle grain boundaries and twin-boundaries. The highlight of SLS on Cu films correspond to a version of SLS (referred to as "2-Shot plus 2-Shot" SLS) in which the second 2-shot SLS is performed in the direction perpendicular to the first one. Through this approach, we were able to achieve grain-boundary-location controlled microstructure with a strong orientation texture in all three dimensions (forming, effectively, an ultra-large quasi-single crystal material). Nucleation of solids in laser-quenched Ni films was investigated using EBSD analysis. The surface orientation analysis of nucleated grains obtained within the complete melting regime reveal a clear sign of texture. From these and additional findings from previous work involving Al films, we were able to conclude that systematic heterogeneous nucleation has taken place, and, furthermore, that oriented nucleation of the solids must have taken place. Although always suspected to be the case, it is typically extremely challenging to prove with certainty, in conventional nucleation experiments, that the mechanism of nucleation corresponds to that of a heterogeneous one. Furthermore, although it has been suspected theoretically for over 50 years, experimental results that clearly show that oriented nucleation actually transpires have not been obtained until our work involving Al films; the present findings involving Ni films further strengthen this conclusion as the Ni system removes some of the experimental uncertainties that are associated with Al films, and, furthermore, suggests that the process of oriented nucleation is a general and rather pervasive phenomenon. Additionally, it was observed that the selected orientation changed as a function of incident energy density; in the low energy density regime (above the completed melting threshold) {110}-surface texture was observed, while {111}-surface texture became more dominent at higher densities. Motivated by our experimental work involving Al and Ni that clearly indicates that oriented heterogeneous nucleation is a major path through which heterogeneous nucleation of solids occurs, we have also carried out a 2-dimensional Winterbottom-type thermodynamic analysis that can be used to obtain a better understanding of the phenomenon. In contrast to the previous work on the subject, we consider in our modelling the anisotropic nature of both the solid-liquid and solid-substrate interfacial energy; we advocate that this is the only physically consistent combination. The results show that oriented nucleation can be systematically accounted for as stemming from the expected anisotropic nature of the involved interfacial energies. Furthermore, the analysis also suggests possible reasons for observing a transition in surface texture from one orientation to another. (Abstract shortened by UMI.).

I Situ Surface X-Ray Diffraction Studies of Electrochemically Deposited Monolayers

NASA Astrophysics Data System (ADS)

Yee, Dennis

1995-01-01

In situ x-ray diffraction has been used to determine the detailed atomic structure of electrochemically deposited lead, thallium, and bismuth monolayers on the silver (111) electrode surface. A review of our previously published lead and thallium monolayer results and the first in situ surface x-ray crystallographic study of the bismuth monolayer structure is presented. The crystallographic analysis of the bismuth Bragg rod intensities and the interference between the bismuth Bragg rod and silver crystal truncation rod scattering were used to determine the detailed atomic structure of the bismuth on silver (111) system at the liquid-solid interface. Our previous in situ x-ray diffraction studies showed that the bismuth monolayer lattice is rectangular and uniaxially incommensurate with the underlying hexagonal silver surface. A crystallographic analysis of the measured structure factor magnitudes reveals that the monolayer forms chains of atoms on the silver surface, similar to the bulk Bi(110)_{rh} plane, with a near neighbor distance of 3.12 +/- 0.01 A and a bond angle of 93 +/- 1^circ, consistent with the bulk Bi(110) _{rh} plane values. The crystallographic refinement also shows that the bismuth monolayer atoms are anisotropically disordered with a rms disorder of 0.25 +/- 0.03 A in the incommensurate direction and 0.09 +/- 0.03 A rms in the commnensurate direction. The interference between the Bi(20) Bragg rod and the Ag(10L)_ {h} crystal truncation rod scattering reveals that one set of bismuth atoms is registered near the bridge sites of the silver (111) surface while another set is registered near the 3-fold hollow sites. In addition, the Bi-Ag d-spacing (3.1 +/- 0.1 A) is found to be consistent with the bulk bismuth near neighbor distance. The bismuth z-direction rms disorder (1.01 +/- 0.08 A) is found to be dominated by the roughness of the underlying silver (sigma_{Ag} = 0.9 +/- 0.1 A rms). Using the estimated bismuth-bismuth spring constant of 1.41 +/- 0.07 eV/A^2 from our measured bismuth two-dimensional compressibility, two simple models are used to try and understand the origin of the anisotropic disorder. A simple two-dimensional isotropic thermal fluctuation model shows that thermal fluctuations are not large enough to account for all of the measured excess disorder in the incommensurate direction. A simple one-dimensional Frenkel-Kontorova model shows that the substrate-induced disorder can account for the anisotropic disorder, assuming a substrate sinusoidal potential strength of 0.35 +/- 0.02 eV.

Deformation, static recrystallization, and reactive melt transport in shallow subcontinental mantle xenoliths (Tok Cenozoic volcanic field, SE Siberia)

NASA Astrophysics Data System (ADS)

Tommasi, Andréa; Vauchez, Alain; Ionov, Dmitri A.

2008-07-01

Partial melting and reactive melt transport may change the composition, microstructures, and physical properties of mantle rocks. Here we explore the relations between deformation and reactive melt transport through detailed microstructural analysis and crystallographic orientation measurements in spinel peridotite xenoliths that sample the shallow lithospheric mantle beneath the southeastern rim of the Siberian craton. These xenoliths have coarse-grained, annealed microstructures and show petrographic and chemical evidence for variable degrees of reaction with silicate melts and fluids, notably Fe-enrichment and crystallization of metasomatic clinopyroxene (cpx). Olivine crystal preferred orientations (CPO) range from strong to weak. [010]-fiber patterns, characterized by a point concentration of [010] normal to the foliation and by dispersion of [100] in the foliation plane with a weak maximum parallel to the lineation, predominate relative to the [100]-fiber patterns usually observed in lithospheric mantle xenoliths and peridotite massifs. Variations in olivine CPO patterns or intensity are not correlated with modal and chemical compositions. This, together with the analysis of microstructures, suggests that reactive melt percolation postdated both deformation and static recrystallization. Preferential crystallization of metasomatic cpx along (010) olivine grain boundaries points to an influence of the preexisting deformation fabrics on melt transport, with higher permeability along the foliation. Similarity between orthopyroxene (opx) and cpx CPO suggests that cpx orientations may be inherited from those of opx during melt-rock reaction. As observed in previous studies, reactive melt transport does not weaken olivine CPO and seismic anisotropy in the upper mantle, except in melt accumulation domains. In contrast, recovery and selective grain growth during static recrystallization may lead to development of [010]-fiber olivine CPO and, if foliations are horizontal, result in apparent isotropy for vertically propagating SKS waves, but strong anisotropy for horizontally propagating surface waves.

Dynamics of altered surface layer formation on dissolving silicates

NASA Astrophysics Data System (ADS)

Daval, Damien; Bernard, Sylvain; Rémusat, Laurent; Wild, Bastien; Guyot, François; Micha, Jean Sébastien; Rieutord, François; Magnin, Valérie; Fernandez-Martinez, Alejandro

2017-07-01

The extrapolation of mineral dissolution kinetics experiments to geological timescales has frequently been challenged by the observation that mineral dissolution rates decrease with time. In the present study, we report a detailed investigation of the early stages of wollastonite dissolution kinetics, linking time-resolved measurements of wollastonite dissolution rate as a function of crystallographic orientation to the evolution of physicochemical properties (i.e., diffusivity, density, and thickness) of amorphous silica-rich layers (ASSLs) that developed on each surface. Batch dissolution experiments conducted at room temperature and at far-from-equilibrium conditions revealed that the initial (i.e., ASSL-free) dissolution rate of wollastonite (R(hkl)) based on Ca release observe the following trend: R(010) ≈R(100) >R(101) >R(001) . A gradual decrease of the dissolution rate of some faces by up to one order of magnitude resulted in a modification of this trend after two days: R(010) ≫R(100) ⩾R(101) ≈R(001) . In parallel, the diffusivity of ASSLs developed on each face was estimated based on the measurement of the concentration profile of a conservative tracer (methylene blue) across the ASSL using nanoSIMS. The apparent diffusion coefficients of methylene blue as a function of the crystallographic orientation (Dapp(hkl)) observe the following trend: Dapp(010) ⩾Dapp(100) >Dapp(101) ≫Dapp(001) , and decreases as a function of time for the (1 0 0) and (1 0 1) faces. Finally, the density of ASSL was estimated based on the modeling of X-ray reflectivity patterns acquired as a function of time. The density of ASSLs developed on the (0 1 0) faces remains low and constant, whereas it increases for the ASSLs developed on the (0 0 1) faces. On the whole, our results suggest that the impact of the formation of ASSLs on the wollastonite dissolution rate is anisotropic: while some crystal faces are weakly affected by the formation of non-passivating ASSLs (e.g., the (0 1 0) face), the dissolution of other faces is hampered by passivating ASSLs within a few hours. The observed passivation is suggested to originate from the progressive densification of the ASSL, which limits the transport of reactive species from and to the dissolving wollastonite surface, as evidenced by the estimated diffusivity of the ASSLs. Because the apparent face-specific diffusivity of the ASSLs is correlated with the face-specific initial (i.e., ASSL-free) dissolution rate of wollastonite, we propose that the extent of ASSL densification (and the resulting impact on ion transport) is (at least partly) controlled by the absolute mineral dissolution rate. Overall, this study argues that the formation and microstructural evolution of ASSLs are likely candidates for mineral ageing, highlighting the need for determining the parameters controlling the spontaneous changes of ASSL diffusivity as a function of the reaction progress.

{001} Oriented piezoelectric films prepared by chemical solution deposition on Ni foils

NASA Astrophysics Data System (ADS)

Yeo, Hong Goo; Trolier-McKinstry, Susan

2014-07-01

Flexible metal foil substrates are useful in some microelectromechanical systems applications including wearable piezoelectric sensors or energy harvesters based on Pb(Zr,Ti)O3 (PZT) thin films. Full utilization of the potential of piezoelectrics on metal foils requires control of the film crystallographic texture. In this study, {001} oriented PZT thin films were grown by chemical solution deposition (CSD) on Ni foil and Si substrates. Ni foils were passivated using HfO2 grown by atomic layer deposition in order to suppress substrate oxidation during subsequent thermal treatment. To obtain the desired orientation of PZT film, strongly (100) oriented LaNiO3 films were integrated by CSD on the HfO2 coated substrates. A high level of {001} LaNiO3 and PZT film orientation were confirmed by X-ray diffraction patterns. Before poling, the low field dielectric permittivity and loss tangents of (001) oriented PZT films on Ni are near 780 and 0.04 at 1 kHz; the permittivity drops significantly on poling due to in-plane to out-of-plane domain switching. (001) oriented PZT film on Ni displayed a well-saturated hysteresis loop with a large remanent polarization ˜36 μC/cm2, while (100) oriented PZT on Si showed slanted P-E hysteresis loops with much lower remanent polarizations. The |e31,f| piezoelectric coefficient was around 10.6 C/m2 for hot-poled (001) oriented PZT film on Ni.

Compressive auto-indexing in femtosecond nanocrystallography

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

Maia, Filipe; Yang, Chao; Marchesini, Stefano

2010-09-20

Ultrafast nanocrystallography has the potential to revolutionize biology by enabling structural elucidation of proteins for which it is possible to grow crystals with 10 or fewer unit cells. The success of nanocrystallography depends on robust orientation-determination procedures that allow us to average diffraction data from multiple nanocrystals to produce a 3D diffraction data volume with a high signal-to-noise ratio. Such a 3D diffraction volume can then be phased using standard crystallographic techniques."Indexing" algorithms used in crystallography enable orientation determination of a diffraction data from a single crystal when a relatively large number of reflections are recorded. Here we show thatmore » it is possible to obtain the exact lattice geometry from a smaller number of measurements than standard approaches using a basis pursuit solver.« less

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

Meng, Yifei; Zuo, Jian -Min

A diffraction-based technique is developed for the determination of three-dimensional nanostructures. The technique employs high-resolution and low-dose scanning electron nanodiffraction (SEND) to acquire three-dimensional diffraction patterns, with the help of a special sample holder for large-angle rotation. Grains are identified in three-dimensional space based on crystal orientation and on reconstructed dark-field images from the recorded diffraction patterns. Application to a nanocrystalline TiN thin film shows that the three-dimensional morphology of columnar TiN grains of tens of nanometres in diameter can be reconstructed using an algebraic iterative algorithm under specified prior conditions, together with their crystallographic orientations. The principles can bemore » extended to multiphase nanocrystalline materials as well. Furthermore, the tomographic SEND technique provides an effective and adaptive way of determining three-dimensional nanostructures.« less

Quantitative analysis of domain texture in polycrystalline barium titanate by polarized Raman microprobe spectroscopy

NASA Astrophysics Data System (ADS)

Sakashita, Tatsuo; Chazono, Hirokazu; Pezzotti, Giuseppe

2007-12-01

A quantitative determination of domain distribution in polycrystalline barium titanate (BaTiO3, henceforth BT) ceramics has been pursued with the aid of a microprobe polarized Raman spectrometer. The crystallographic texture and domain orientation distribution of BT ceramics, which switched upon applying stress according to ferroelasticity principles, were determined from the relative intensity of selected phonon modes, taking into consideration a theoretical analysis of the angular dependence of phonon mode intensity for the tetragonal BT phase. Furthermore, the angular dependence of Raman intensity measured in polycrystalline BT depended on the statistical distribution of domain angles in the laser microprobe, which was explicitly taken into account in this work for obtaining a quantitative analysis of domain orientation for in-plane textured BT polycrystalline materials.

The rotational order-disorder structure of the reversibly photoswitchable red fluorescent protein rsTagRFP.

PubMed

Pletnev, Sergei; Subach, Fedor V; Verkhusha, Vladislav V; Dauter, Zbigniew

2014-01-01

The rotational order-disorder (OD) structure of the reversibly photoswitchable fluorescent protein rsTagRFP is discussed in detail. The structure is composed of tetramers of 222 symmetry incorporated into the lattice in two different orientations rotated 90° with respect to each other around the crystal c axis and with tetramer axes coinciding with the crystallographic twofold axes. The random distribution of alternatively oriented tetramers in the crystal creates the rotational OD structure with statistically averaged I422 symmetry. Despite order-disorder pathology, the structure of rsTagRFP has electron-density maps of good quality for both non-overlapping and overlapping parts of the model. The crystal contacts, crystal internal architecture and a possible mechanism of rotational OD crystal formation are discussed.

Highly luminescent colloidal nanoplates of perovskite cesium lead halide and their oriented assemblies

DOE PAGES

Bekenstein, Yehonadav; Koscher, Brent A.; Eaton, Samuel W.; ...

2015-12-15

Anisotropic colloidal quasi-two-dimensional nanoplates (NPLs) hold great promise as functional materials due to their combination of low dimensional optoelectronic properties and versatility through colloidal synthesis. Recently, lead-halide perovskites have emerged as important optoelectronic materials with excellent efficiencies in photovoltaic and light-emitting applications. Here we report the synthesis of quantum confined all inorganic cesium lead halide nanoplates in the perovskite crystal structure that are also highly luminescent (PLQY 84%). The controllable self-assembly of nanoplates either into stacked columnar phases or crystallographic-oriented thin-sheet structures is demonstrated. Furthermore, the broad accessible emission range, high native quantum yields, and ease of self-assembly make perovskitemore » NPLs an ideal platform for fundamental optoelectronic studies and the investigation of future devices.« less

Advanced sample environments for in situ neutron diffraction studies of nuclear materials

NASA Astrophysics Data System (ADS)

Reiche, Helmut Matthias

Generation IV nuclear reactor concepts, such as the supercritical-water-cooled nuclear reactor (SCWR), are actively researched internationally. Operating conditions above the critical point of water (374°C, 22.1 MPa) and fuel core temperature that potentially exceed 1850°C put a high demand on the surrounding materials. For their safe application, it is essential to characterize and understand the material properties on an atomic scale such as crystal structure and grain orientation (texture) changes as a function of temperature and stress. This permits the refinement of models predicting the macroscopic behavior of the material. Neutron diffraction is a powerful tool in characterizing such crystallographic properties due to their deep penetration depth into condensed matter. This leads to the ability to study bulk material properties, as opposed to surface effects, and allows for complex sample environments to study e.g. the individual contributions of thermo-mechanical processing steps during manufacturing, operating or accident scenarios. I present three sample environments for in situ neutron diffraction studies that provide such crystallographic information and have been successfully commissioned and integrated into the user program of the High Pressure -- Preferred Orientation (HIPPO) diffractometer at the Los Alamos Neutron Science Center (LANSCE) user facility. I adapted a sample changer for reliable and fast automated texture measurements of multiple specimens. I built a creep furnace combining a 2700 N load frame with a resistive vanadium furnace, capable of temperatures up to 1000°C, and manipulated by a pair of synchronized rotation stages. This combination allows following deformation and temperature dependent texture and strain evolutions in situ. Utilizing the presented sample changer and creep furnace we studied pressure tubes made of Zr-2.5wt%Nb currently employed in CANDURTM nuclear reactors and proposed for future SCWRs, acting as the primary containment vessel of high temperature heavy water (D2O) inside the reactor core. The measured sample texture shows that upon traversing the phase transition, which proceeded according to the Burger orientation relationship, variant selection occurred during heating and cooling of the zirconium alloy. Experimental results of lattice strains depending on the crystallographic orientation can be used to calculate strain pole figures which grant insight into the three-dimensional mechanical response of a polycrystalline aggregate and represent an extremely powerful material model validation tool. Lastly, I developed a resistive graphite high-temperature furnace with sample motion for in situ crystal structure and texture measurements of nuclear materials at steady-state temperatures up to at least 2200°C. This permits in situ observation of e.g. phase transitions and coefficients of thermal expansion, as well as phase formation and texture development during solidification. Utilizing this apparatus, I investigated the carbothermic reduction of UO2 nanopowder forming uranium carbide, a promising Generation IV reactor fuel. The onset of the UO2 + 2C → UC + CO2 reaction was observed at 1440°C with the bulk portion being complete at 1500°C. I describe the novel synthesis for this nanoparticle UO2 powder, which closely imitates observed nano grains in partially burnt reactor fuels. Of the three opposing structure models reported for the non-quenchable cubic UC2 phase, stable between 1769°C and 2560°C, the NaCl-type structure according to Bowman is found to be correct. This is deemed major progress as the CaF2-type structure was used for recent thermal modeling of safety critical factors in nuclear reactors. A temperature dependent increase in density due to carbon diffusion has been observed and quantified. I provide first experimental data of an unspecified, reversible order-disorder transition in this delta-phase with its onset at ˜1800°C which is likely due to rotating C2 molecules in the sublattice.

Process metallurgy simulation for metal drawing process optimization by using two-scale finite element method

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

Nakamachi, Eiji; Yoshida, Takashi; Yamaguchi, Toshihiko

2014-10-06

We developed two-scale FE analysis procedure based on the crystallographic homogenization method by considering the hierarchical structure of poly-crystal aluminium alloy metal. It can be characterized as the combination of two-scale structure, such as the microscopic polycrystal structure and the macroscopic elastic plastic continuum. Micro polycrystal structure can be modeled as a three dimensional representative volume element (RVE). RVE is featured as by 3×3×3 eight-nodes solid finite elements, which has 216 crystal orientations. This FE analysis code can predict the deformation, strain and stress evolutions in the wire drawing processes in the macro- scales, and further the crystal texture andmore » hardening evolutions in the micro-scale. In this study, we analyzed the texture evolution in the wire drawing processes by our two-scale FE analysis code under conditions of various drawing angles of dice. We evaluates the texture evolution in the surface and center regions of the wire cross section, and to clarify the effects of processing conditions on the texture evolution.« less

Process metallurgy simulation for metal drawing process optimization by using two-scale finite element method

NASA Astrophysics Data System (ADS)

Nakamachi, Eiji; Yoshida, Takashi; Kuramae, Hiroyuki; Morimoto, Hideo; Yamaguchi, Toshihiko; Morita, Yusuke

2014-10-01

We developed two-scale FE analysis procedure based on the crystallographic homogenization method by considering the hierarchical structure of poly-crystal aluminium alloy metal. It can be characterized as the combination of two-scale structure, such as the microscopic polycrystal structure and the macroscopic elastic plastic continuum. Micro polycrystal structure can be modeled as a three dimensional representative volume element (RVE). RVE is featured as by 3×3×3 eight-nodes solid finite elements, which has 216 crystal orientations. This FE analysis code can predict the deformation, strain and stress evolutions in the wire drawing processes in the macro- scales, and further the crystal texture and hardening evolutions in the micro-scale. In this study, we analyzed the texture evolution in the wire drawing processes by our two-scale FE analysis code under conditions of various drawing angles of dice. We evaluates the texture evolution in the surface and center regions of the wire cross section, and to clarify the effects of processing conditions on the texture evolution.

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

Khafizov, M.; Pakarinen, J.; He, L.

We report on imaging subsurface grain microstructure using picosecond ultrasonics. This approach relies on elastic anisotropy of crystalline materials where ultrasonic velocity depends on propagation direction relative to the crystal axes. Picosecond duration ultrasonic pulses are generated and detected using ultrashort light pulses. In materials that are transparent or semitransparent to the probe wavelength, the probe monitors GHz Brillouin oscillations. The frequency of these oscillations is related to the ultrasonic velocity and the optical index of refraction. Ultrasonic waves propagating across a grain boundary experience a change in velocity due to a change in crystallographic orientation relative to the ultrasonicmore » propagation direction. This change in velocity is manifested as a change in the Brillouin oscillation frequency. Using the ultrasonic propagation velocity, the depth of the interface can be determined from the location in time of the transition in oscillation frequency. An image of the grain boundary is obtained by scanning the beam along the surface. We demonstrate this volumetric imaging capability using a polycrystalline UO 2 sample. As a result, cross section liftout analysis of the grain boundaries using electron microscopy were used to verify our imaging results.« less

Thermally evaporated methylammonium tin triiodide thin films for lead-free perovskite solar cell fabrication

DOE PAGES

Yu, Yue; Zhao, Dewei; Grice, Corey R.; ...

2016-09-16

Here, we report on the synthesis of methylammonium tin triiodide (MASnI 3) thin films at room temperature by a hybrid thermal evaporation method and their application in fabricating lead (Pb)-free perovskite solar cells. The as-deposited MASnI 3 thin films exhibit smooth surfaces, uniform coverage across the entire substrate, and strong crystallographic preferred orientation along the < 100 > direction. By incorporating this film with an inverted planar device architecture, our Pb-free perovskite solar cells are able to achieve an open-circuit voltage ( V oc) up to 494 mV. The relatively high V oc is mainly ascribed to the excellent surfacemore » coverage, the compact morphology, the good stoichiometry control of the MASnI 3 thin films, and the effective passivation of the electron-blocking and hole-blocking layers. Finally, our results demonstrate the potential capability of the hybrid evaporation method to prepare high-quality Pb-free MASnI 3 perovskite thin films which can be used to fabricate efficient Pb-free perovskite solar cells.« less

Combined near- and far-field high-energy diffraction microscopy dataset for Ti-7Al tensile specimen elastically loaded in situ

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

Turner, Todd J.; Shade, Paul A.; Bernier, Joel V.

2016-03-18

High-energy diffraction microscopy (HEDM) constitutes a suite of combined X-ray characterization methods, which hold the unique advantage of illuminating the microstructure and micromechanical state of a material during concurrent in situ mechanical deformation. The data generated from HEDM experiments provides a heretofore unrealized opportunity to validate meso-scale modeling techniques, such as crystal plasticity finite element modeling (CPFEM), by explicitly testing the accuracy of these models at the length scales where the models predict their response. Combining HEDM methods with in situ loading under known and controlled boundary conditions represents a significant challenge, inspiring the recent development of a new high-precisionmore » rotation and axial motion system for simultaneously rotating and axially loading a sample. In this paper, we describe the initial HEDM dataset collected using this hardware on an alpha-titanium alloy (Ti-7Al) under in situ tensile deformation at the Advanced Photon Source, Argonne National Laboratory. We present both near-field HEDM data that maps out the grain morphology and intragranular crystallographic orientations and far-field HEDM data that provides the grain centroid, grain average crystallographic orientation, and grain average elastic strain tensor for each grain. Finally, we provide a finite element mesh that can be utilized to simulate deformation in the volume of this Ti-7Al specimen. The dataset supporting this article is available in the National Institute of Standards and Technology (NIST) repository (http://hdl.handle.net/11256/599).« less

Graphene base heterojunction transistor: An explorative study on device potential, optimization, and base parasitics

NASA Astrophysics Data System (ADS)

Di Lecce, Valerio; Grassi, Roberto; Gnudi, Antonio; Gnani, Elena; Reggiani, Susanna; Baccarani, Giorgio

2015-12-01

The Graphene-Base Heterojunction Transistor (GBHT) is a novel device concept with a high potential for analog high-frequency RF operation, in which the current is due to both thermionic emission and tunneling. In this paper we study through numerical simulations the influence of previously uninvestigated aspects of Si- and Ge-based GBHTs-namely, crystallographic orientation and doping density values-on the device performance; a comparison with an aggressively scaled HBT structure is then reported. The simulations are carried out with an in-house developed code based on a 1-D quantum transport model within the effective mass approximation and the assumptions of ballistic transport with non-parabolic corrections and ideal semiconductor-graphene interface. We show that crystallographic orientation has a negligible effect on the GBHT performance. The doping density values in the GBHT emitter and collector regions can be tailored to maximize the device performance: the Si device shows better overall performance than the Ge one, yielding a peak cut-off frequency fT higher than 4 THz together with an intrinsic voltage gain above 10, or even higher fT at the cost of a lower gain. The Si-based GBHT can potentially outperform the SiGe HBT by a 2.8 higher fT . For a Si-based GBHT with a circular active region of diameter 50-100 nm, a theoretical balanced value for fT and fmax above 2 THz can be achieved, provided the base parasitics are carefully minimized.

Crystallographic orientation of epitaxial BaTiO3 films: The role of thermal-expansion mismatch with the substrate

NASA Astrophysics Data System (ADS)

Srikant, V.; Tarsa, E. J.; Clarke, D. R.; Speck, J. S.

1995-02-01

Expitaxial ferroelectric BaTiO3 thin films have been grown on (001) MgO and MgO-buffered (001) GaAs substrates by pulsed laser deposition to explore the effect of substrate lattice parameter. X-ray-diffraction studies showed that the BaTiO3 films on both MgO single-crystal substrates and MgO-buffered (001) GaAs substrates have a cube-on-cube epitaxy; however, for the BaTiO3 films grown on MgO the spacing of the planes parallel to the substrate was close to the c-axis dimension of the unconstrained tetragonal phase, whereas the BaTiO3 films on MgO/GaAs exhibited a spacing closer to the a-axis dimension of the unconstrained tetragonal phase. The cube-on-cube epitaxy was maintained through the heterostructures even when thin epitaxial intermediate buffer layers of SrTiO3 and La(0.5)Sr(0.5)CoO3 were used. The intermediate layers had no effect on the position of the BaTiO3 peak in theta - 2 theta scans. Together, these observations indicate that, for the materials combinations studied, it is the thermal-expansion mismatch between the film and the underlying substrate that determines the crystallographic orientation of the BaTiO3 film. Preliminary measurements indicate that the BaTiO3 films are 'weakly' ferroelectric.

Transport properties of olivine grain boundaries from electrical conductivity experiments

NASA Astrophysics Data System (ADS)

Pommier, Anne; Kohlstedt, David L.; Hansen, Lars N.; Mackwell, Stephen; Tasaka, Miki; Heidelbach, Florian; Leinenweber, Kurt

2018-05-01

Grain boundary processes contribute significantly to electronic and ionic transports in materials within Earth's interior. We report a novel experimental study of grain boundary conductivity in highly strained olivine aggregates that demonstrates the importance of misorientation angle between adjacent grains on aggregate transport properties. We performed electrical conductivity measurements of melt-free polycrystalline olivine (Fo90) samples that had been previously deformed at 1200 °C and 0.3 GPa to shear strains up to γ = 7.3. The electrical conductivity and anisotropy were measured at 2.8 GPa over the temperature range 700-1400 °C. We observed that (1) the electrical conductivity of samples with a small grain size (3-6 µm) and strong crystallographic preferred orientation produced by dynamic recrystallization during large-strain shear deformation is a factor of 10 or more larger than that measured on coarse-grained samples, (2) the sample deformed to the highest strain is the most conductive even though it does not have the smallest grain size, and (3) conductivity is up to a factor of 4 larger in the direction of shear than normal to the shear plane. Based on these results combined with electrical conductivity data for coarse-grained, polycrystalline olivine and for single crystals, we propose that the electrical conductivity of our fine-grained samples is dominated by grain boundary paths. In addition, the electrical anisotropy results from preferential alignment of higher-conductivity grain boundaries associated with the development of a strong crystallographic preferred orientation of the grains.