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Relevant bibliographies by topics / Crystal structure geometry

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Academic literature on the topic 'Crystal structure geometry'

Author: Grafiati

Published: 4 June 2021

Last updated: 6 February 2022

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Journal articles on the topic "Crystal structure geometry"

1

Eberhart, Mark. "From topology to geometry." Canadian Journal of Chemistry 74, no. 6 (1996): 1229–35. http://dx.doi.org/10.1139/v96-138.

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A systematic study of the charge density topologies corresponding to a number of transition metal aluminides with the B2 structure indicates that unstable crystal structures are sometimes associated with uncharacteristic topologies. This observation invites the speculation that the "distance" to a topological instability might relate to a metals phase behavior. Following this speculation, a metric is imposed on the topological theory of Bader, producing a geometrical theory, where it is now possible to assign a distance from a calculated charge density topology to a topological instability. Fo

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Fan, Xiao Hong, Bin Xu, Yong Xu, et al. "Application of Materials Studio Modeling in Crystal Structure." Advanced Materials Research 706-708 (June 2013): 7–10. http://dx.doi.org/10.4028/www.scientific.net/amr.706-708.7.

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Modeling of crystal structure in material science curriculum was practiced and applied to keep it simple and understandable by using MS. The unit cells and atomic configurations are produced to show the theory system of geometry description of crystal structure. Many examples, as diamond, graphite, nanomaterial and advanced carbon materials, are employed to describe the main application of MS in material science teaching. According to these atomic modeling configurations, crystal structures exhibit a clearly and understandable appearance for us. So, the meaning of learning and understanding th

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Carter, Kay L., Tasneem A. Siddiquee, Kristen L. Murphy, and Dennis W. Bennett. "The surprisingly elusive crystal structure of sodium metabisulfite." Acta Crystallographica Section B Structural Science 60, no. 2 (2004): 155–62. http://dx.doi.org/10.1107/s0108768104003325.

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The crystal structure of Na2S2O5, a simple and common ionic compound, is reported here for the first time. The crystals form non-merohedral twins, with the twin domains related by a twofold axis which bisects the angle between the a and c axes of each unit cell. The structure was determined from a single-crystal fragment of a twinned crystal that had undergone cleavage along the twin boundary. In addition to the problems associated with twinning, space-group determination proved difficult as well, with the structure initially determined in the P21 space group appearing to be disordered with tw

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McColm, Greg. "Crystal structure prediction: from topology to geometry." Acta Crystallographica Section A Foundations and Advances 74, a1 (2018): a73. http://dx.doi.org/10.1107/s0108767318099269.

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Tannous, C. "Crystal structure, x-ray diffraction and oblique geometry." European Journal of Physics 41, no. 1 (2019): 015501. http://dx.doi.org/10.1088/1361-6404/ab4d65.

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Montgomery, Craig D., Steven J. Rettig, and Bryn Shurmer. "Crystal structure of the spirophosphorane (OCMe2C(O)O)2PH." Canadian Journal of Chemistry 76, no. 7 (1998): 1060–63. http://dx.doi.org/10.1139/v98-108.

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The crystal structure of the spirobicyclic phosphorane (OCMe2C(O)O)2PH, 1, has been determined. Crystals of C8H13O6P, 1, are orthorhombic, a = 10.515(2), b = 10.623(2), c = 20.552(2) Å, Z = 8, space group Pca21. The structure was solved by direct methods and refined by full-matrix least-squares procedures to R = 0.037 (Rw = 0.033) for 1616 reflections with I > 3sigma(I). The structure consists of two independent molecules each displaying a distorted trigonal bipyramidal geometry; the distortion follows closely the Berry pseudorotation coordinate.Key words: crystal structure, phosphorane, Be

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Atria, Ana María, Maria Teresa Garland, and Ricardo Baggio. "Crystal structure of 4,4′-(disulfanediyl)dibutanoic acid–4,4′-bipyridine (1/1)." Acta Crystallographica Section E Structure Reports Online 70, no. 9 (2014): 157–60. http://dx.doi.org/10.1107/s1600536814018558.

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4,4′-(Disulfanediyl)dibutanoic acid (dtba) and 4,4′-bipyridine (4,4′-bpy) crystallize in an 1:1 ratio, leading to the title co-crystal with composition C8H14O4S2·C10H8N2. A distinctive feature of the crystal structure is the geometry of the dtba moiety, which appears to be stretched [with a 9.98 (1) Å span between outermost carbons] and acts as an hydrogen-bonding connector, forming linear chains along [-211] with the 4,4′-bpy moiety by way of O—H...N hydrogen bonds and C—H...O interactions. The influence of the molecular shape on the hydrogen-bonding pattern is analysed by comparing the title

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Knauer, Lena, Christopher Golz, Ulrike Kroesen, Stephan G. Koller, and Carsten Strohmann. "Crystal structure of dibenzyldimethylsilane." Acta Crystallographica Section E Crystallographic Communications 71, no. 6 (2015): o391—o392. http://dx.doi.org/10.1107/s2056989015008713.

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In the title compound, C16H20Si, a geometry different from an ideal tetrahedron can be observed at the Si atom. The bonds from Si to the benzylic C atoms [Si—C = 1.884 (1) and 1.883 (1) Å] are slightly elongated compared to the Si—Cmethylbonds [Si—C = 1.856 (1) and 1.853 (1) Å]. The Cbenzyl—Si—Cbenzylbond angle [C—Si—C = 107.60 (6)°] is decreased from the ideal tetrahedral angle by 1.9°. These distortions can be explained easily by Bent's rule. In the crystal, molecules interact only by van der Waals forces.

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Agbeworvi, George, Zerihun Assefa, Richard E. Sykora, and Jared D. Taylor. "Crystal structure oftert-butyldiphenylphosphine oxide." Acta Crystallographica Section E Crystallographic Communications 71, no. 6 (2015): o400. http://dx.doi.org/10.1107/s2056989015008919.

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In the structure of the title triorganophosphine oxide, C16H19OP, the P—O bond is 1.490 (1) Å. The P atom has a distorted tetrahedral geometry. The O atom interacts with both phenyl groups of a neighboring molecule [C...O = 2.930 (3) and 2.928 (4) Å]. The C—O interaction directs an extended supramolecular arrangement along thea-axis.

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Willner, H., S. J. Rettig, J. Trotter, and F. Aubke. "The crystal and molecular structure of gold tris(fluorosulfate)." Canadian Journal of Chemistry 69, no. 3 (1991): 391–96. http://dx.doi.org/10.1139/v91-060.

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Single crystals of gold(III) tris(fluorosulfate) are obtained by recrystallization from bis(fluorosulfuryl) peroxide, S2O6F2, under O2 pressure. The crystals of [Au(SO3F)3]2 are monoclinic, a = 9.700(4), b = 9.222(2), c = 10.810(4)Å, β = 94.43(3)°, Z = 2, space group P21/a. The structure was solved by heavy atom methods and was refined by full-matrix least-squares procedures, R(F) = 0.038 and Rw(F) = 0.050 for 1491 reflections with I ≥ 3σ(I). The structure consists of centrosymmetric [Au(SO3F)3]2 dimers containing two bidentate, symmetrically bridging and four monodentate, terminal SO3F ligand

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Dissertations / Theses on the topic "Crystal structure geometry"

1

Dunne, Barry John. "Structural deformations in phosphorus and nitrogen complexes." Thesis, University of Bristol, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.346442.

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Nobeli, Irene. "Characterising organic hydrogen bonds." Thesis, University College London (University of London), 1999. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.314204.

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Crnkic, Edin. "Geometry guided phase transition pathway and stable structure search for crystals." Thesis, Georgia Institute of Technology, 2012. http://hdl.handle.net/1853/44760.

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Recently a periodic surface model was developed to assist geometric construction in computer-aided nano-design. This implicit surface model helps create super-porous nano structures parametrically and support crystal packing. In this thesis, a new approach for pathway search in phase transition simulation of crystal structures is proposed. The approach relies on the interpolation of periodic loci surface models. Respective periodic plane models are reconstructed from the positions of individual atoms at the initial and final states, and surface correspondence is found using a Simulated Anneali

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Lyytik�inen, Katja Johanna. "Control of complex structural geometry in optical fibre drawing." University of Sydney. School of Physics and the Optical Fibre Technology Centre, 2004. http://hdl.handle.net/2123/597.

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Drawing of standard telecommunication-type optical fibres has been optimised in terms of optical and physical properties. Specialty fibres, however, typically have more complex dopant profiles. Designs with high dopant concentrations and multidoping are common, making control of the fabrication process particularly important. In photonic crystal fibres (PCF) the inclusion of air-structures imposes a new challenge for the drawing process. The aim of this study is to gain profound insight into the behaviour of complex optical fibre structures during the final fabrication step, fibre drawing.

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Corkery, Robert, and robert corkery@anu edu au. "Artificial biomineralisation and metallic soaps." The Australian National University. Research School of Physical Sciences and Engineering, 1998. http://thesis.anu.edu.au./public/adt-ANU20080124.190014.

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In this thesis, geometry is used as a basis for conducting experiments aimed at growing and arranging inorganic minerals on curved interfaces. Mineralisation is directed using crystalline and liquid-crystalline metallic soaps and surfactant/water systems as templates.¶ A review of the history, syntheses, structure and liquid crystallinity of metallic soaps and other amphiphiles is presented as a foundation to understanding the interfacial architectures in mesostructured template systems in general.¶ In this study, a range of metallic soaps of varying chain length and cation type are synthesise

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Ferreira, Roberto de Carvalho. "Ferramenta computacional para a definição e geração de estruturas cristalinas." Universidade Federal de Juiz de Fora, 2012. https://repositorio.ufjf.br/jspui/handle/ufjf/1796.

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Sadjad, Bashir. "Robust Search Methods for Rational Drug Design Applications." Thesis, 2009. http://hdl.handle.net/10012/4863.

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The main topic of this thesis is the development of computational search methods that are useful in drug design applications. The emphasis is on exhaustiveness of the search method such that it can guarantee a certain level of geometric accuracy. In particular, the following two problems are addressed: (i) Prediction of binding mode of a drug molecule to a receptor and (ii) prediction of crystal structures of drug molecules. Predicting the binding mode(s) of a drug molecule to a target receptor is pivotal in structure-based rational drug design. In contrast to most approaches to solve this pr

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8

Ndi, Francis C. "Optical and geometric control of light propagation in planar silicon photonic crystal structures /." Diss., 2006. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3215850.

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Books on the topic "Crystal structure geometry"

1

NATO, Advanced Research Workshop on From Geometry to Thermodynamics (1989 Preveza Greece). Geometry and thermodynamics: Common problems of quasi-crystals, liquid crystals, and incommensurate systems. Plenum Press, 1990.

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2

Computational Crystal Growers Workshop (1992 National Science and Technology Center for Computation and Visualization of Geometric Structures). Computational Crystal Growers Workshop: Proceedings of a Geometry Center workshop held on February 22-28, 1992, at the National Science and Technology Center for Computation and Visualization of Geometric Structures, Minneapolis, Minnesota : with accompanying videotape. American Mathematical Society, 1992.

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3

Assessing childhood psychopathology and developmental disabilities. Springer, 2009.

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4

A theoretical analysis of steady-state photocurrents in simple silicon diodes. National Aeronautics and Space Administration, Jet Propulsion Laboratory, California Institute of Technology, 1995.

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5

Li, Wai-Kee, Hung Kay Lee, Dennis Kee Pui Ng, Yu-San Cheung, Kendrew Kin Wah Mak, and Thomas Chung Wai Mak. Problems in Structural Inorganic Chemistry. Oxford University Press, 2018. http://dx.doi.org/10.1093/oso/9780198823902.001.0001.

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The First Edition of this book, which appeared in 2013, serves as a problem text for Part I (Fundamentals of Chemical Bonding) and Part II (Symmetry in Chemistry) of the book Advanced Structural Inorganic Chemistry published by Oxford University Press in 2008. A Chinese edition was published by Peking University Press in August in the same year. Since then the authors have received much feedback from users and reviewers, which prompted them to prepare a Second Edition for students ranging from freshmen to senior undergraduates who aspire to attend graduate school after finishing their first de

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6

Tolédano, J. C. Geometry and Thermodynamics: Common Problems of Quasi-Crystals, Liquid Crystals, and Incommensurate Systems. Springer, 2012.

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Geometry and Thermodynamics: Common Problems of Quasi-Crystals, Liquid Crystals, and Incommensurate Systems. Springer, 1991.

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8

Jai-nhuknan, Jaran. The geometry of the three-centered H-bonds involving a (C-)F atom in organic crystals from crystal structures and from a Cambridge Structural Database survey. 1995.

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9

Johnson, Owen. Crystal structures of organic compounds relevant to chemotherapy and chemical carcinogenesis: Determination of molecular geometry of anthracyclinone precursors, phosphorinanes and polycyclic hydrocarbons by single-crystal x-ray diffraction analysis. 1985.

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Shaw, Julian David. Molecular geometry of methyl-substituted benz [A] anthracenes and nucleosides relevant to chemical carcinogenesis: Single crystal X-ray diffraction analyses and refinements of crystal structures of substitated benz (a) anthracenes and imidazole nucleosides, and high-resolution N.M.R. spectroscopy of solutions of hydrocarbons. 1986.

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Book chapters on the topic "Crystal structure geometry"

1

Ladd, M. F. C., and R. A. Palmer. "Crystal Geometry. I." In Structure Determination by X-Ray Crystallography. Springer US, 1985. http://dx.doi.org/10.1007/978-1-4615-7936-6_1.

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Ladd, M. F. C., and R. A. Palmer. "Crystal Geometry. II." In Structure Determination by X-Ray Crystallography. Springer US, 1985. http://dx.doi.org/10.1007/978-1-4615-7936-6_2.

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Ladd, M. F. C., and R. A. Palmer. "Crystal Geometry. I." In Structure Determination by X-Ray Crystallography. Springer US, 1985. http://dx.doi.org/10.1007/978-1-4615-7939-7_1.

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Ladd, M. F. C., and R. A. Palmer. "Crystal Geometry. II." In Structure Determination by X-Ray Crystallography. Springer US, 1985. http://dx.doi.org/10.1007/978-1-4615-7939-7_2.

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Ladd, M. F. C., and R. A. Palmer. "Crystal Geometry. I." In Structure Determination by X-ray Crystallography. Springer US, 1993. http://dx.doi.org/10.1007/978-1-4615-1793-1_1.

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Ladd, M. F. C., and R. A. Palmer. "Crystal Geometry. II." In Structure Determination by X-ray Crystallography. Springer US, 1993. http://dx.doi.org/10.1007/978-1-4615-1793-1_2.

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Massa, Werner. "The Geometry of X-Ray Diffraction." In Crystal Structure Determination. Springer Berlin Heidelberg, 2004. http://dx.doi.org/10.1007/978-3-662-06431-3_3.

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Massa, Werner. "The Geometry of X-Ray Diffraction." In Crystal Structure Determination. Springer Berlin Heidelberg, 2000. http://dx.doi.org/10.1007/978-3-662-04248-9_3.

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Mackay, Alan L. "Landau Theory and Direct Methods for Crystal Structure Analysis." In Geometry and Thermodynamics. Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-3816-5_6.

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Rodopoulos, C. A., and G. Chliveros. "Meso/Micro Fatigue Crack Growth Involving Crystal Structure and Crack Geometry: The Effect of Crystal Structure, Crack Geometry, Stress Ratio and Component Scale." In Particle and Continuum Aspects of Mesomechanics. ISTE, 2010. http://dx.doi.org/10.1002/9780470610794.ch8.

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Conference papers on the topic "Crystal structure geometry"

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Guo, Yunbo, Jing Yong Ye, Charles Divin, et al. "Label-free biosensing using a photonic crystal structure in a total-internal-reflection geometry." In SPIE BiOS: Biomedical Optics, edited by Alexander N. Cartwright and Dan V. Nicolau. SPIE, 2009. http://dx.doi.org/10.1117/12.808369.

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Vasseur, Je´roˆme, Pierre A. Deymier, Bahram Djafari-Rouhani, and Yan Pennec. "Absolute Band Gaps in Two-Dimensional Phononic Crystal Plates." In ASME 2006 International Mechanical Engineering Congress and Exposition. ASMEDC, 2006. http://dx.doi.org/10.1115/imece2006-13353.

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The elastic band structures of two-dimensional phononic crystal plates are computed with the help of a super-cell plane wave expansion (PWE) method. These band structures strongly differ from the infinite 2D phononic crystal dispersion curves. In particular, these band structures exhibit surface modes and guided modes. The influence of the constituent materials, of the plate thickness and of the geometry of the array on the band structure is investigated. We focus more specifically on determining the thicknesses of the plate for which absolute forbidden bands exist. Namely, we show that absolu

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Sullivan, Anthony, Anil Saigal, and Michael A. Zimmerman. "Structure-Property Relationships Between Morphological Anisotropy and Mechanical, Thermal, and Dielectric Behavior in Liquid Crystal Polymers." In ASME 2019 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2019. http://dx.doi.org/10.1115/imece2019-11608.

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Abstract Liquid crystal polymers (LCPs) form a class of high-performance plastics that exhibit comparable mechanical, chemical, and electrical characteristics to engineering metals and ceramics arising from their mesoscopic ordering. The unique hierarchal LCP microstructure leads to anisotropic bulk behavior and an understanding of the development of this morphology during manufacturing, as well as the subsequent effect on polymer properties, is essential to the design of isotropic material manufacturing processes. In this investigation, the preferred orientation in injection molded LCP plaque

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Wang, Weijie, Ceji Fu, and Wenchang Tan. "Thermal Radiative Properties of a 2-D Silicon Carbide Grating Mediated With a Photonic Crystal." In ASME 2013 4th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2013. http://dx.doi.org/10.1115/mnhmt2013-22107.

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We present in this paper numerical results of the thermal radiative properties of a two-dimensional rectangular SiC grating atop a photonic crystal, which is capable of exciting different resonant modes within a specified spectral band. We demonstrate that diffraction of waves in both extended directions of the two-dimensional grating, even for s-polarized waves, could efficiently give rise to excitation of surface phonon polaritons, which is responsible for large enhancement of thermal emission from the structure. However, the emission curves reveal different angle and geometry dependence for

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Koyama, Masamichi, Hiroshi Fujiwara, Laurent Zimmer, and Shigeru Tachibana. "Effects of Swirl Combination and Mixing Tube Geometry on Combustion Instabilities in a Premixed Combustor." In ASME Turbo Expo 2006: Power for Land, Sea, and Air. ASMEDC, 2006. http://dx.doi.org/10.1115/gt2006-90891.

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In this paper, flow fields inside a premixed combustor have been investigated by CFD analysis and PIV measurement in a preheating, non-reacting condition. Four types of premixer are examined. The design of the premixer is determined by the combination of swirlers and mixing tubes. There are two variations of triple-concentric swirlers and three variations of mixing tubes. Comparisons are made among mean velocity distributions derived from CFD and PIV. PDF analysis is performed on the data from PIV to discuss the possibility of the occurrence of flashback. Combustion rig tests have been carried

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Crnkic, Edin, Lijuan He, and Yan Wang. "Loci Surface Guided Crystal Phase Transition Pathway Search." In ASME 2011 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. ASMEDC, 2011. http://dx.doi.org/10.1115/detc2011-47750.

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Recently a periodic surface model was developed to assist geometric construction in computer-aided nano-design. This implicit surface model helps create super-porous nano structures parametrically and support crystal packing. In this paper, we propose a new approach for pathway search in phase transition simulation of crystal structures. The approach relies on the interpolation of periodic loci surface models. Respective periodic plane models are reconstructed from the positions of individual atoms at the initial and final states, and surface correspondence are found. With geometric constraint

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Bouniaev, Mikhail M., Oleg R. Musin, Nikolai P. Dolbilin, and Alexey S. Tarasov. "Geometrical Problems Related to Crystals, Fullerenes and Nanoparticles Structure." In Annual International Conference on Computational Mathematics, Computational Geometry & Statistics (CMCGS 2014). GSTF, 2014. http://dx.doi.org/10.5176/2251-1911_cmcgs14.06.

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Martinez-Miranda, Luz J., Elisabeth Smela, and Hang Liu. "Structure of liquid crystals in a confined geometry." In IS&T/SPIE 1994 International Symposium on Electronic Imaging: Science and Technology, edited by Ranganathan Shashidhar. SPIE, 1994. http://dx.doi.org/10.1117/12.172122.

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Maroo, Shalabh C., Tom Humplik, Tahar Laoui, and Evelyn N. Wang. "Water Infiltration in ZSM-5 Zeolites: Effect of Pore Volume and Water Structure." In ASME 2012 Third International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2012. http://dx.doi.org/10.1115/mnhmt2012-75322.

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This study investigates the infiltration of water in ZSM-5 zeolite crystals via molecular dynamics simulations and experiments. A zeolite nano-crystal is constructed in the simulations and is surrounded by water molecules which enter and saturate the pores. The average number of water molecules per unit cell of the zeolite is determined along with the radial distribution function of water inside the zeolites. A geometric approximation of the zeolite pores and intersections is proposed and verified. Partial charge on the zeolite atoms is found to be a crucial parameter which governs the water i

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Leung, Alan C., Peter Matic, Pier Paolo Delsanto, and Martin Hirsekorn. "A Parametric Sonic Crystal Modal Analysis Using Finite Element Modeling." In ASME 2004 International Mechanical Engineering Congress and Exposition. ASMEDC, 2004. http://dx.doi.org/10.1115/imece2004-59816.

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Sonic crystals are typically materials with millimeter scale arrays of acoustic resonators embedded in a matrix material. They provide sound attenuation in acoustic band gaps at frequencies approximately two orders of magnitude lower than those predicted by Bragg’s theory of reflection. There are many potential applications of sonic crystals as filters and frequency selective acoustic damping devices. Performance characteristics of single-cell and double cell based sonic crystal structures were computationally evaluated using finite element methods. In this work, the sonic crystal consisted of

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