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Dissertations / Theses on the topic 'Simulation shapes of crystals'

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Published: 28 May 2022
Last updated: 31 July 2025

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1

Спесивий, А. С., Viacheslav Ivanovych Perekrestov, Вячеслав Иванович Перекрестов та Вячеслав Іванович Перекрестов. "Моделирование равновесных форм кристаллов". Thesis, Видавництво СумДУ, 2010. http://essuir.sumdu.edu.ua/handle/123456789/4208.

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Поставлена задача получить методами компьютерного моделирования равновесную форму кристалла. Для наработки метода получения равновесных форм различных кристаллических структур производится моделирование кристалла примитивной кубической сингонии. При цитировании документа, используйте ссылку http://essuir.sumdu.edu.ua/handle/123456789/4208
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2

Rigby, Adam. "The computer simulation of discotic and rod-like phase transitions for a range of molecular shapes and sizes." Thesis, University of Manchester, 2015. https://www.research.manchester.ac.uk/portal/en/theses/the-computer-simulation-ofdiscotic-and-rodlike-phasetransitions-for-a-range-ofmolecular-shapes-and-sizes(9c5b9645-e4c2-440a-b0ec-3533636dd1e9).html.

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In 1970, Freiser made the theoretical prediction that a biaxial nematic phase could exist. In auniaxial nematic, only one particle axis is aligned but with a biaxial nematic, all three molecular axes are aligned. This phase is expected to occur for particle whose shape is intermediate between that of a disc and a rod. Board and bent-core particles are examples of such structures. Despite extensive experimental investigation, however, very few biaxial nematic systems have been found. Yu and Saupe [21] have shown the occurrence of a biaxial nematic phase generated for a lyotropic system. Similar
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3

Gérard, Hervé. "Simulation de spectres de résonance magnétique nucléaire de cristaux liquides, polymères cristaux liquides et polymères conventionnels." Grenoble 1, 1993. http://www.theses.fr/1993GRE10144.

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Le but de cette etude est la simulation et l'exploitation de spectres de rmn de cristaux liquides nematiques et de polymeres. Les formes de raie rmn sont analysees grace a deux modeles complementaires, le premier (modele a conformation unique) decrivant la contribution purement moleculaire (geometrie et mouvements internes a la molecule), le second la contribution des mouvements collectifs (modes visco-elastiques). Des rappels sur la methode rmn et la notion d'ordre orientationnel au sein de la phase nematique sont fournis dans la premiere partie ou sont egalement decrits ces deux modeles. Dan
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4

McBride, Carl. "Computer simulation of liquid crystals." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/4588/.

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Molecular dynamics simulation performed on modern computer workstations provides a powerful tool for the investigation of the static and dynamic characteristics of liquid crystal phases. In this thesis molecular dynamics computer simulations have been performed for two model systems. Simulations of 4,4'-di-n-pentyl-bibicyclo[2.2.2]octane demonstrate the growth of a structurally ordered phase directly from an isotropic fluid. This is the first time that this has been achieved for an atomistic model. The results demonstrate a strong coupling between orientational ordering and molecular shape, bu
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5

Bates, Martin Alexander. "Computer simulation of liquid crystals." Thesis, University of Southampton, 1996. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.243183.

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6

McDonald, Andrew John. "Computer simulation of liquid crystals." Thesis, University of Bristol, 2002. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.247893.

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7

Pelaez, Laguno Jorge. "Atomistic simulation of biaxial liquid crystals and mixtures of liquid crystals." Thesis, Durham University, 2007. http://etheses.dur.ac.uk/2498/.

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In this thesis molecular dynamics (MD) simulations at a fully-atomistic level have been undertaken to study the biaxiality and the structure of the liquid crystalline phase formed by the para-heptylbenxoate diester of 2.5-bis-(p-hydroxyphenyl)-1,3,4-oxadiazole (ODBP-Ph-C(_7)), which is a bent-core mesogen. This has been the first time the transition between isotropic and liquid crystalline phases has been achieved using a fully atomistic (all-atom) potential. Simulations at five different temperatures covering the nematic range of ODBP-Ph-C(_7) have been undertaken to study the temperature dep
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8

O'Brien, Paul A. "Simulation and theory of liquid crystals." Thesis, University of Warwick, 2010. http://wrap.warwick.ac.uk/3776/.

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We present a study of the theory and simulation of Liquid Crystals. A general introduction to the field is given, then the essential features of the Monte Carlo (MC) sampling algorithm are described and explained, along with some of the practical considerations in the implementation of MC. Several quantitative measures used to describe liquid crystalline systems are outlined, including the second rank order tensor, in addition to some of those from elastic theory and density functional theory. Monte Carlo Simulations were performed in bulk geometry in the canonical ensemble in order to calcula
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9

Zewdie, H. "The computer simulation of liquid crystals." Thesis, University of Southampton, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.373936.

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10

Whatling, Shaun Gary. "Computer simulation studies of liquid crystals." Thesis, University of Southampton, 1997. https://eprints.soton.ac.uk/421720/.

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11

Warren, Mark Alistair. "The computer simulation of liquid crystals." Thesis, University of Bristol, 1997. http://hdl.handle.net/1983/57728402-9ded-466a-a1ca-13f6e02a5446.

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12

Brown, Julian Tom. "The computer simulation of liquid crystals." Thesis, University of Bristol, 1996. http://hdl.handle.net/1983/74e4a053-c95e-480b-bc3b-fccb93280c3f.

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13

Jiang, Maoyuan. "Investigation of grain size and shape effects on crystal plasticity by dislocation dynamics simulations." Thesis, Université Paris-Saclay (ComUE), 2019. http://www.theses.fr/2019SACLC035/document.

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Des simulations de dynamique de dislocation (DD) sont utilisées pour l’étude de l'effet Hall-Petch (HP) et des contraintes internes à long-portée induites par les hétérogénéités de déformation dans les matériaux polycristallins.L'effet HP est reproduit avec succès grâce à des simulations de DD réalisées sur de simples agrégats polycristallins périodiques composés de 1 ou de 4 grains. De plus, l'influence de la forme des grains a été explorée en simulant des grains avec différents rapports d'aspect. Une loi généralisée de HP est proposée pour quantifier l'influence de la morphologie du grain en
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14

Qin, Ning. "Towards numerical simulation of hypersonic flow around space-plane shapes." Thesis, University of Glasgow, 1987. http://theses.gla.ac.uk/4412/.

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This thesis reports research carried out towards numerical simulation of hypersonic flows around space-plane shapes. For high speed flows around conical geometries, a locally conical approximation was introduced, which resulted in locally conical Navier-Stokes equations. In order to achieve accuracy and efficiency for steady state solutions, various methods were investigated. Based on the MacCormack implicit scheme and the Beam-Warming implicit scheme, two implicit procedures were developed to solve the locally conical Navier-Stokes equations (LCNSE). A new implicit boundary treatment was intr
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15

Downton, Matthew. "Simulation of liquid crystals : disclinations and surface modification." Thesis, University of Bristol, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.391186.

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16

Antypov, Dmytro. "Computer simulation of rod-sphere mixtures." Thesis, Sheffield Hallam University, 2003. http://shura.shu.ac.uk/19281/.

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Results are presented from a series of simulations undertaken to investigate the effect of adding small spherical particles to a fluid of rods which would otherwise represent a liquid crystalline (LC) substance. Firstly, a bulk mixture of Hard Gaussian Overlap particles with an aspect ratio of 3:1 and hard spheres with diameters equal to the breadth of the rods is simulated at various sphere concentrations. Both mixing-demixing and isotropic-nematic transition are studied using Monte Carlo techniques. Secondly, the effect of adding Lennard-Jones particles to an LC system modelled using the wel
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17

Andrienko, Denis. "On the theory and simulation of confined liquid crystals." Thesis, University of Bristol, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.390956.

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18

Bagheri-Hamaneh, Mehdi. "Theory, Modeling, and Simulation of Liquid Crystals and Polymers." Case Western Reserve University School of Graduate Studies / OhioLINK, 2006. http://rave.ohiolink.edu/etdc/view?acc_num=case1143821571.

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19

Dai, Yushuang. "Large eddy simulation of labyrinth seals and rib shapes for internal cooling passges." Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/271753.

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The turbine is one of the key components in gas turbine engines. To prevent the turbine blades from being badly damaged by their harsh working environment, it is necessary to keep them cool. This can be achieved by enhancement of the heat transfer performance through internal cooling passages. However, the large quantity of flow within this internal cycle inevitably results in mass flow loss, which is a major source of loss in turbomachinery. Therefore labyrinth seals are also investigated in this study, attempting to reduce the flow leakage and further increase the turbine efficiency. Large E
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20

Al-Barwani, Muataz S. "Computer modeling of liquid crystals." Thesis, University of Bristol, 2000. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.302163.

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21

Hughes, Zak Elliot. "New methods for the computer simulation of macromolecular liquid crystals." Thesis, Durham University, 2006. http://etheses.dur.ac.uk/2339/.

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Molecular simulation of macromolecular liquid crystal (LC) systems has so far been limited by a number of factors: the large size of the molecules themselves and the fact that mesophase formation takes place on length and timescales that are not reasonable to simulate. The work in this thesis develops three methods that can be used to assist in the computer simulation of macromolecular LC systems. Coarse-graining is a technique where instead of representing every atom within a molecule as a single site, a number of atoms are grouped into interaction centres. This coarse-graining procedure has
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22

Siddick, Muhammad Murshed. "Some new applications in first-principles simulation of molecular crystals." Thesis, University of Edinburgh, 2005. http://hdl.handle.net/1842/14422.

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Work presented in this thesis details the development of new applications for molecular crystalline systems using first-principles simulation. In particular work has focused on the most important type of intermediate interactions-the hydrogen bond. A new computational procedure to more accurately mimic the crystalline environment has been developed and applied to two systems: the test system ammonia and the more unusual dihydrogen bonded system BH<sub>3</sub>NH<sub>3</sub>. Both generated surprising results, which challenged the conventional view of bonding in the solid state. Work has also fo
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23

Zeiger, Paul Michel. "Simulation of High-Angle Annular Dark Field Images of Crystals." Thesis, Uppsala universitet, Materialteori, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-350525.

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Multislice HAADF - STEM image simulations of SrTiO 3 are performed at 300 K.The procedure of these simulations and the used techniques are briefly ex-plained and reasoned. The results are presented and discussed in a conciseway and in an attached paper a comparison to experimental images is made.The paper proofs that the electron optical setup developed in Dresden is indeed capable of producing atomic-sized EVBs, a precondition for measuring EMCD with atomic resolution.
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24

Ó, Conbhuí Pádraig. "Micromagnetic modelling of imperfect crystals." Thesis, University of Edinburgh, 2018. http://hdl.handle.net/1842/33133.

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In paleomagnetism, practical measurements are rarely made using perfect, isolated, single-phase, ferromagnetic crystals. Experimental observations are typically made using magnetic materials formed by a variety of natural processes. In this thesis, we will look at bridging the gap between current numerical modelling capability and experimental observations. First, we work towards micromagnetic modelling of multi-phase magnetic materials, including magnetostriction, embedded in a rocky matrix, along with crystal defects. We present a derivation of the Boundary Element Method formulation used by
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25

Islam, Noor Ul. "Alignment structures in ferroelectric liquid crystals." Thesis, University of Oxford, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.299465.

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26

Mason, Carl Peter. "The computer simulation of the hard ellipsoid fluid." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.259472.

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27

Suzuki, Takehiro. "Simulation of inorganic crystals in aqueous solutions by first principles calculations." 京都大学 (Kyoto University), 2012. http://hdl.handle.net/2433/157585.

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28

Kassem, Wassim. "Direct molecular dynamics simulation of piezoelectric and piezothermal couplings in crystals." Thesis, Châtenay-Malabry, Ecole centrale de Paris, 2015. http://www.theses.fr/2015ECAP0043/document.

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La thèse est axée sur l'examen de l'effet de la contrainte sur la conductivité thermique des matériaux piézoélectriques. Les matériaux piézoélectriques sont des cristaux qui présentent une déformation mécanique lors de l'application d'un champ électrique. Des exemples de tels systèmes sont ZnO, AlN, et SiO2. En utilisant des simulations de dynamique moléculaire, nous avons calculé la conductivité thermique de cristaux de ZnO et AlN sous contrainte. Nous avons aussi calculé la résistance thermique des interfaces SiO/C et ZnO/C soumis à un champ électrique.Nous commençons par le calcul des propr
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29

Gwizadła, Wojciech. "The dynamics of nCB liquid crystals in confined space : computer simulation." Doctoral thesis, Katowice : Uniwersytet Śląski, 2013. http://hdl.handle.net/20.500.12128/5458.

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In my thesis I have focused on examining the structural and dynamic properties of (5CB)„ clusters. Under normal circumstances, it appears that a bulk sample of 4-n-pentyl-4'- cyanobiphenyl changes dramatically its properties at the temperature about 310 K. Above this temperature pure 5CB sample occurs in isotropic phase and loses liquid crystalline properties. In this study I was able to show that placing 5CB molecules near the carbon nanostructures such as nanotube, graphite, or graphene increases the level of molecular order. Moreover, the second rank order parameter P2 decreases slowly wit
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30

Roth, Johannes Werner. "Atomistic simulation of shock waves from simple crystals to complex quasicrystals /." [S.l. : s.n.], 2005. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB12103655.

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31

Kochman, Michal. "Ab initio simulations of reactions occurring in molecular crystals." Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/8906.

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Although the solid state may not usually be thought of as an environment suitable for chemical reactions under mild conditions, a growing number of organic compounds are known to undergo interesting and, in many cases, practically useful chemistry in the molecular crystal phase. Of particular interest are photochemical reactions occurring in molecular crystals, which possess a number of characteristic features that make them attractive to study using the methods of theoretical chemistry. Firstly, molecular packing and steric effects strongly influence the mechanistic course of reactions in the
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32

Epure, Simona. "Analytical and numerical studies of the dewetted bridgman process : capillarity, heat transfer and stability." Phd thesis, Université de Grenoble, 2011. http://tel.archives-ouvertes.fr/tel-00680738.

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Le phénomène de démouillage est caractérisé par la croissance d'un cristal sans contact avec la paroi du creuset due à l'existence d'un ménisque liquide au niveau de l'interface solide-liquide. Ceci crée un espace de quelques dizaines de micromètres entre le cristal et le creuset dans lequel il est élaboré et une des conséquences immédiates de ce phénomène est la nette amélioration de la qualité du cristal. Dans le cas du démouillage, la forme du ménisque est décrite par l'équation de Young-Laplace à partir de laquelle on a pu établir le système des équations différentielles non-linéaires qui
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33

Pellenq, Roland Jean-Marc Gabriel. "Theory and computer simulation of absorption of simple molecules in silicalite-1." Thesis, Imperial College London, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.339443.

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34

Cheung, David Lai Gwai. "Structures and properties of liquid crystals and related molecules from computer simulation." Thesis, Durham University, 2002. http://etheses.dur.ac.uk/3882/.

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Computer simulations provide a powerful tool for the investigation of liquid crystalline phases. In this thesis the ability of simulations to calculate accurately the values of material parameters of liquid crystal molecules is investigated. An all-atom force field for liquid crystal molecules is developed using first principles density functional theory calculations on small organic molecules, which encompass key structural features of a range of common liquid crystalline molecules. Molecular dynamics simulations of these 'fragment' molecules are carried out in the liquid phase to test the fo
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35

Yoosefi, Oraman. "Simulation and design of all-optical logic gates based on photonic crystals." Doctoral thesis, Universitat Politècnica de Catalunya, 2021. http://hdl.handle.net/10803/672369.

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In this thesis, design and simulation of optical logic gases based on different photonics crystals presented to used in the electronics and telecommunication industries. Optical devices perform faster with higher efficiencies compare to the electrical device.The photonic crystal applications to achieve higher transmission power and contrast ratio focus on the design criteria. Results proved promising insights toward the development of gas sensors. The proposed structures have small dimensions as well as a wide functional interval.In Chapter 1,before employing the wavelength-division multiplexi
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36

Gao, Kun. "OPTICAL SIMULATION AND FABRICATION OF PANCHARATNAM (GEOMETRIC) PHASE DEVICES FROM LIQUID CRYSTALS." Kent State University / OhioLINK, 2017. http://rave.ohiolink.edu/etdc/view?acc_num=kent1490805847205484.

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37

Hartmaier, Alexander. "Modeling of crack-tip plasticity in Tungsten single crystals." [S.l. : s.n.], 2000. http://www.bsz-bw.de/cgi-bin/xvms.cgi?SWB9444852.

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38

Park, Jaejong. "Topology Optimization to Design Bone Replacement Shapes in Craniofacial Reconstructive Surgery: Design, Simulation and Experimental Validation." The Ohio State University, 2013. http://rave.ohiolink.edu/etdc/view?acc_num=osu1366366937.

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39

Guo, Tianyi. "Using Light to Study Liquid Crystals and Using Liquid Crystals to Control Light." Kent State University / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=kent1595210881250992.

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40

Blonski, Slawomir. "Computer Simulations of Mechanical Behavior of Polymer Liquid Crystals." Thesis, University of North Texas, 1991. https://digital.library.unt.edu/ark:/67531/metadc332725/.

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In this dissertation molecular dynamics simulations of behavior of polymer liquid crystals (PLC's) under tensile deformation have been performed. PLC's composed of random or block copolymers of rigid and flexible segments have been studies. Systems of fully flexible chains have been simulated for comparison. Stress-strain relations and fracture mechanics have been investigated.
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41

Cheng, Bingqing, and 程冰清. "Computer simulations of crystal plasticity at different length scales." Thesis, The University of Hong Kong (Pokfulam, Hong Kong), 2014. http://hdl.handle.net/10722/206446.

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Crystal plasticity has been an active research field for several decades. The crystal plasticity of the bulk materials has its key relevance in the industrial process. Besides, the plasticity of nano-sized materials becomes a topic attracting a lot of interest recently. In the Part I of the thesis, molecular dynamics (MD) simulations were used to study the plasticity of small nanoparticles. Firstly, the coalescence process of Cu nanoparticles was explored. It was found that a peculiar type of five-fold twins in the sintered products were formed via an unseen before dislocation-free process
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42

Foffano, Giulia. "Colloidal dispersions in active and passive liquid crystalline fluids : a simulation study." Thesis, University of Edinburgh, 2014. http://hdl.handle.net/1842/11756.

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In this thesis we study the physics of colloidal dispersions in active and passive liquid crystals by computer simulations. Liquid crystals are materials that exhibit long-range orientational order, with characteristics intermediate between the ones of simple, isotropic fluids and the ones of crystalline solids. Active fluids are suspensions of particles that continuously stir their ambient fluid. Like liquid crystals, active fluids undergo phase transitions to orientationally ordered phases. The framework that we apply here to describe them extends hydrodynamic equations for liquid crystals t
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43

Reinke, Charles M. "Design, simulation, and characterization toolset for nano-scale photonic crystal devices." Diss., Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/33932.

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The objective of this research is to present a set of powerful simulation, design, and characterization tools suitable for studying novel nanophotonic devices. The simulation tools include a three-dimensional finite-difference time-domain code adapted for parallel computing that allows for a wide range of simulation conditions and material properties to be studied, as well as a semi-analytical Green's function-based complex mode technique for studying loss in photonic crystal waveguides. The design tools consist of multifunctional photonic crystal-based template that has been simulated with no
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44

Tuble, Sigrid Chuatoco. "Simulation of polymorphic phase transitions in molecular crystals of resorcinol and D,L-norleucine." Thesis, King's College London (University of London), 2003. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.405835.

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45

Chen, Parry. "Group velocity analysis of metamaterial photonic crystals and multipole simulation of photonic crystal slabs." Thesis, The University of Sydney, 2013. http://hdl.handle.net/2123/10525.

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Group velocity analysis of metamaterial photonic crystals and multipole simulation of photonic crystal slabs Periodicity is a feature of two topical areas of optics, photonic crystals and metamaterials. Photonic crystals scatter passing light coherently, introducing structural dispersion and creating band gaps where light cannot propagate. Metamaterials use resonant structures much smaller than the wavelength to produce negative effective refractive indexes. When metamaterials are constituents of photonic crystals, new phenomena arise. Firstly, new band gaps appear whenever the average refrac
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46

Reinke, Charles M. "Simulation of Nonlinear Optical Effects in Photonic Crystals Using the Finite-Difference Time-Domain Method." Thesis, Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/16270.

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The phenomenon of polarization interaction in certain nonlinear materials is presented, and the design of an all-optical logic device based on this concept is described. An efficient two-dimensional finite-difference time-domain code for studying third-order nonlinear optical phenomena is discussed, in which both the slowly varying and the rapidly varying components of the electromagnetic fields are considered. The algorithm solves the vector form Maxwell s equations for all field components and uses the nonlinear constitutive relation in matrix form as the equations required to describe the
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47

Winston, Erick B. "Dielectric spectroscopy and simulation of cryptophane and metal-organic framework crystals containing internal molecular rotors." Connect to online resource, 2007. 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:3303831.

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48

Huang, Yue. "Interactions between grain boundary faceting, migration, and grain rotation : color group and molecular dynamics simulation approaches /." Thesis, Connect to this title online; UW restricted, 2006. http://hdl.handle.net/1773/10597.

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49

Kulkarni, Aditya. "Simulation of three dimensional current spreading in photonic crystal VCSEL structures." Thesis, Atlanta, Ga. : Georgia Institute of Technology, 2008. http://hdl.handle.net/1853/28254.

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50

Patwardhan, Parag Vilas. "Modeling the elastic and plastic response of single crystals and polycrystalline aggregates." Texas A&M University, 2003. http://hdl.handle.net/1969.1/1616.

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Understanding the elastic-plastic response of polycrystalline materials is an extremely difficult task. A polycrystalline material consists of a large number of crystals having different orientations. On its own, each crystal would deform in a specific manner. However, when it is part of a polycrystalline aggregate, the crystal has to ensure compatibility with the aggregate, which causes the response of the crystal to change. Knowing the response of a crystal enables us to view the change in orientation of the crystal when subjected to external macroscopic forces. This ability is useful in pre
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