DOCSLIB.ORG

Development of Rotation Electron Diffraction As a Fully Automated And

Total Page：16

File Type：pdf, Size：1020Kb

Download full-text PDF Read full-text
Development of Rotation Electron Diffraction As a Fully Automated And Bin Wang Development of rotation electron Development of rotation electron diffraction as a fully automated and accurate method for structure determination and accurate automated as a fully diffraction electron of rotation Development diffraction as a fully automated and accurate method for structure determination Bin Wang Bin Wang was born in Shanghai, China. He received his B.Sc in chemistry from Fudan University in China in 2013, and M.Sc in material chemistry from Cornell University in the US in 2015. His research mainly focused on method development for TEM. ISBN 978-91-7797-646-2 Department of Materials and Environmental Chemistry Doctoral Thesis in Inorganic Chemistry at Stockholm University, Sweden 2019 Development of rotation electron diffraction as a fully automated and accurate method for structure determination Bin Wang Academic dissertation for the Degree of Doctor of Philosophy in Inorganic Chemistry at Stockholm University to be publicly defended on Monday 10 June 2019 at 13.00 in Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B. Abstract Over the past decade, electron diffraction methods have aroused more and more interest for micro-crystal structure determination. Compared to traditional X-ray diffraction, electron diffraction breaks the size limitation of the crystals studied, but at the same time it also suffers from much stronger dynamical effects. While X-ray crystallography has been almost thoroughly developed, electron crystallography is still under active development. To be able to perform electron diffraction experiments, adequate skills for using a TEM are usually required, which makes ED experiments less accessible to average users than X-ray diffraction. Moreover, the relatively poor data statistics from ED data prevented electron crystallography from being widely accepted in the crystallography community. The thesis focused on both application and method development of continuous rotation electron diffraction (cRED) technique. The cRED method was first applied to a beam sensitive metal-organic framework sample, Co-CAU-36, and the structure was determined and refined within one working day. More importantly, the guest molecules in the pores were also located using only electron diffraction data. To facilitate general users to perform cRED data collection for useful data, software was developed to automate the overall data collection procedure. Through combination of hierarchical cluster analysis tools, the automatically collected data showed comparable quality to those from recent publications, and thus were useful for structure determination and even phase identification. To deal with dynamical refinement for ED data, a frame orientation refinement algorithm was designed to calculate accurate frame orientations for rotation data. Accuracy for the method was validated and compared to an existing software, and the behavior of TEM goniometer was studied by applying the method to an experimental data set. Keywords: electron crystallography, structure determination, structure refinement, metal-organic framework, guest molecules, software development, automation, hierarchical cluster analyses, high-throughput data processing, data merging, frame orientations, least-squares optimization, data processing, TEM goniometer. Stockholm 2019 http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-168157 ISBN 978-91-7797-646-2 ISBN 978-91-7797-647-9 Department of Materials and Environmental Chemistry (MMK) Stockholm University, 106 91 Stockholm DEVELOPMENT OF ROTATION ELECTRON DIFFRACTION AS A FULLY AUTOMATED AND ACCURATE METHOD FOR STRUCTURE DETERMINATION Bin Wang Development of rotation electron diffraction as a fully automated and accurate method for structure determination Bin Wang ©Bin Wang, Stockholm University 2019 ISBN print 978-91-7797-646-2 ISBN PDF 978-91-7797-647-9 Printed in Sweden by Universitetsservice US-AB, Stockholm 2019 To those who are interested in my study Doctoral Thesis 2019 Department of Materials and Environmental Chemistry Arrhenius Laboratory, Stockholm University SE-106 91 Stockholm, Sweden Faculty opponent: Docent Andy Stewart Department of Physics and the Bernal Institute, University of Limerick, Ireland Evaluation committee: Docent Gulaim Seisenbaeva Department of Molecular Sciences, Swedish University of Agricultural Sciences (SLU), Sweden Docent Cesar Pay Gómez Department of Chemistry, Uppsala University, Sweden Docent Jonas Weissenrieder Department of Materials and Nanophysics, Royal Institute of Technology (KTH), Sweden Substitute: Docent Lars Eriksson Department of Materials and Environmental Chemistry, Stockholm University, Sweden Abstract Over the past decade, electron diffraction methods have aroused more and more interest for micro-crystal structure determination. Compared to tradi- tional X-ray diffraction, electron diffraction breaks the size limitation of the crystals studied, but at the same time it also suffers from much stronger dy- namical effects. While X-ray crystallography has been almost thoroughly developed, electron crystallography is still under active development. To be able to perform electron diffraction experiments, adequate skills for using a TEM are usually required, which makes ED experiments less accessible to average users than X-ray diffraction. Moreover, the relatively poor data sta- tistics from ED data prevented electron crystallography from being widely accepted in the crystallography community. The thesis focused on both application and method development of continu- ous rotation electron diffraction (cRED) technique. The cRED method was first applied to a beam sensitive metal-organic framework sample, Co-CAU- 36, and the structure was determined and refined within one working day. More importantly, the guest molecules in the pores were also located using only electron diffraction data. To facilitate general users to perform cRED data collection for useful data, software was developed to automate the over- all data collection procedure. Through combination of hierarchical cluster analysis tools, the automatically collected data showed comparable quality to those from recent publications, and thus were useful for structure determina- tion and even phase identification. To deal with dynamical refinement for ED data, a frame orientation refinement algorithm was designed to calculate accurate frame orientations for rotation data. Accuracy for the method was validated and compared to an existing software, and the behavior of TEM goniometer was studied by applying the method to an experimental data set. Keywords: electron crystallography; structure determination; structure re- finement; metal-organic framework; guest molecules; software development; automation; hierarchical cluster analyses; high-throughput data processing; data merging; frame orientations; least-squares optimization; data pro- cessing; TEM goniometer. List of papers Paper I: A porous cobalt tetraphosphonate metal-organic framework: accurate struc- ture and guest molecule location determined by continuous-rotation electron diffraction Bin Wang#, Timo Rhauderwiek#, A. Ken Inge, Hongyi Xu, Taimin Yang, Zhehao Huang, Norbert Stock, Xiaodong Zou. Chem. Eur. J., 2018, 24, 17429-17433. (# Equal contribution) Scientific contributions: I determined the structure using the cRED data and compared numerically the refinement results from different data sets. I wrote the manuscript. Paper II: Automated serial rotation electron diffraction combined with cluster analy- sis: an efficient multi-crystal workflow for structure determination Bin Wang, Xiaodong Zou, Stef Smeets. IUCrJ., 2019. Under review. Scientific contributions: I designed and scripted the automated experiment workflow in Python, and conducted the experiments for the test samples. I processed the automatically collected data using the hierarchical cluster analysis scripts and performed structure determination and refinement. I wrote the manuscript. Paper III: High-throughput continuous rotation electron diffraction data acquisition via software automation Magdalena Ola Cichocka, Jonas Ångström, Bin Wang, Xiaodong Zou, Stef Smeets. J. Appl. Cryst., 2018, 51, 1652-1661. Scientific contributions: I did early work of scripting the cRED method in Python as well as image format conversions. I assisted in manuscript writing. Paper IV: A method for accurate orientation determination for rotation electron diffrac- tion patterns Bin Wang, Wei Wan, David Waterman, Sven Hovmöller, Xiaodong Zou. In manuscript. Scientific contributions: I designed and implemented the algorithm in MATLAB, and conducted all the accuracy validation and test on the experi- mental data sets. I wrote the manuscript. Paper V: A method for determination of angular accuracy of the goniometer on a transmission electron microscope Bin Wang, Xiaodong Zou, Sven Hovmöller. In manuscript. Scientific contributions: I applied the method described in Paper IV on an experimental data set, and studied the goniometer and beam tilt accuracy in our microscope. I wrote the manuscript. Software I: Instamatic Stef Smeets, Bin Wang, Magdalena Ola Cichocka, Jonas Ångström, Wei Wan. Zenodo. 2018. DOI: 10.5281/zenodo.2026774. Scientific contributions: I implemented the cRED workflow in the software project, designed and implemented the SerialRED workflow, and some other minor contributions. I also mapped the interface for the Thermo Fisher Themis Z microscope and did some initial test. Contents Abbreviations .................................................................................................
Load more

Recommended publications
  • The Reciprocal Lattice
    Appendix A THE RECIPROCAL LATTICE When the translations of a primitive space lattice are denoted by a, b and c, the vector p to any lattice point is given p = ua + vb + we. The definition of the reciprocal lattice is that the translations a*, b* and c*, which define the reciprocal lattice fulfil the following relationships: (A. I) a*.b = b*.c = c*.a = a.b* = b.c* =c. a*= 0 (A.2) It can then be easily shown that: (1) Ic* I = 1/c-spacing of primitive lattice and similarly forb* and a*. (2) a*= (b 1\ c)ja.(b 1\ c) b* = (c 1\ a)jb.(c 1\ a) c* =(a 1\ b)/c-(a 1\ b) These last three relations are often used as a definition of the reciprocal lattice. Two properties of the reciprocal lattice are particularly important: (a) The vector g* defined by g* = ha* + kb* + lc* (where h, k and I are integers to the point hkl in the reciprocal lattice) is normal to the plane of Miller indices (hkl) in the primary lattice. (b) The magnitude Ig* I of this vector is the reciprocal of the spacing of (hkl) in the primary lattice. AI ALLOWED REFLECTIONS The kinematical structure factor for reflections is given by Fhkl = I;J;exp[- 2ni(hu; + kv; + lw)] (A.3) where ui' v; and W; are the coordinates of the atoms and hkl the Miller indices of the reflection g. If there is only one atom at 0, 0, 0 in the unit cell then the structure factor will be independent of hkl since for all values of h, k and I we have Fhkl =f.
    [Show full text]
  • The 4 Reciprocal Lattice
    4 The Reciprocal Lattice by Andr~ Authier This electronic edition may be freely copied and redistributed for educational or research purposes only. It may not be sold for profit nor incorporated in any product sold for profit without the express pernfission of The Executive Secretary, International Union of Crystallography, 2 Abbey Square, Chester CIII 211[;, [;K Copyright in this electronic ectition (<.)2001 International l.Jnion of Crystallography Published for the International Union of Crystallography by University College Cardiff Press Cardiff, Wales © 1981 by the International Union of Crystallography. All rights reserved. Published by the University College Cardiff Press for the International Union of Crystallography with the financial assistance of Unesco Contract No. SC/RP 250.271 This pamphlet is one of a series prepared by the Commission on Crystallographic Teaching of the International Union of Crystallography, under the General Editorship of Professor C. A. Taylor. Copies of this pamphlet and other pamphlets in the series may be ordered direct from the University College Cardiff Press, P.O. Box 78, Cardiff CF1 1XL, U.K. ISBN 0 906449 08 I Printed in Wales by University College, Cardiff. Series Preface The long term aim of the Commission on Crystallographic Teaching in establishing this pamphlet programme is to produce a large collection of short statements each dealing with a specific topic at a specific level. The emphasis is on a particular teaching approach and there may well, in time, be pamphlets giving alternative teaching approaches to the same topic. It is not the function of the Commission to decide on the 'best' approach but to make all available so that teachers can make their own selection.
    [Show full text]
  • Appendix F. Glossary
    Appendix F. Glossary 2DEG 2-dimensional electron gas A/D Analog to digital AAAR American Association for Aerosol Research ADC Analog-digital converter AEM Analytical electron microscopy AFM Atomic force microscope/microscopy AFOSR Air Force Office of Scientific Research AIST (Japan) Agency of Industrial Science and Technology AIST (Japan, MITI) Agency of Industrial Science and Technology AMLCD Active matrix liquid crystal display AMM Amorphous microporous mixed (oxides) AMO Atomic, molecular, and optical AMR Anisotropic magnetoresistance ARO (U.S.) Army Research Office ARPES Angle-resolved photoelectron spectroscopy ASET (Japan) Association of Super-Advanced Electronics Technologies ASTC Australia Science and Technology Council ATP (Japan) Angstrom Technology Partnership ATP Adenosine triphosphate B Magnetic flux density B/H loop Closed figure showing B (magnetic flux density) compared to H (magnetic field strength) in a magnetizable material—also called hysteresis loop bcc Body-centered cubic BMBF (Germany) Ministry of Education, Science, Research, and Technology (formerly called BMFT) BOD-FF Bond-order-dependent force field BRITE/EURAM Basic Research of Industrial Technologies for Europe, European Research on Advanced Materials program CAD Computer-assisted design CAIBE Chemically assisted ion beam etching CBE Chemical beam epitaxy 327 328 Appendix F. Glossary CBED Convergent beam electron diffraction cermet Ceramic/metal composite CIP Cold isostatic press CMOS Complementary metal-oxide semiconductor CMP Chemical mechanical polishing
    [Show full text]
  • Chapter 2 X-Ray Diffraction and Reciprocal Lattice
    Chapter 2 X-ray diffraction and reciprocal lattice I. Waves 1. A plane wave is described as Ψ(x,t) = A ei(k⋅x-ωt) A is the amplitude, k is the wave vector, and ω=2πf is the angular frequency. 2. The wave is traveling along the k direction with a velocity c given by ω=c|k|. Wavelength along the traveling direction is given by |k|=2π/λ. 3. When a wave interacts with the crystal, the plane wave will be scattered by the atoms in a crystal and each atom will act like a point source (Huygens’ principle). 4. This formulation can be applied to any waves, like electromagnetic waves and crystal vibration waves; this also includes particles like electrons, photons, and neutrons. A particular case is X-ray. For this reason, what we learn in X-ray diffraction can be applied in a similar manner to other cases. II. X-ray diffraction in real space – Bragg’s Law 1. A crystal structure has lattice and a basis. X-ray diffraction is a convolution of two: diffraction by the lattice points and diffraction by the basis. We will consider diffraction by the lattice points first. The basis serves as a modification to the fact that the lattice point is not a perfect point source (because of the basis). 2. If each lattice point acts like a coherent point source, each lattice plane will act like a mirror. θ θ θ d d sin θ (hkl) -1- 2. The diffraction is elastic. In other words, the X-rays have the same frequency (hence wavelength and |k|) before and after the reflection.
    [Show full text]
  • Lecture Notes
    Solid State Physics PHYS 40352 by Mike Godfrey Spring 2012 Last changed on May 22, 2017 ii Contents Preface v 1 Crystal structure 1 1.1 Lattice and basis . .1 1.1.1 Unit cells . .2 1.1.2 Crystal symmetry . .3 1.1.3 Two-dimensional lattices . .4 1.1.4 Three-dimensional lattices . .7 1.1.5 Some cubic crystal structures ................................ 10 1.2 X-ray crystallography . 11 1.2.1 Diffraction by a crystal . 11 1.2.2 The reciprocal lattice . 12 1.2.3 Reciprocal lattice vectors and lattice planes . 13 1.2.4 The Bragg construction . 14 1.2.5 Structure factor . 15 1.2.6 Further geometry of diffraction . 17 2 Electrons in crystals 19 2.1 Summary of free-electron theory, etc. 19 2.2 Electrons in a periodic potential . 19 2.2.1 Bloch’s theorem . 19 2.2.2 Brillouin zones . 21 2.2.3 Schrodinger’s¨ equation in k-space . 22 2.2.4 Weak periodic potential: Nearly-free electrons . 23 2.2.5 Metals and insulators . 25 2.2.6 Band overlap in a nearly-free-electron divalent metal . 26 2.2.7 Tight-binding method . 29 2.3 Semiclassical dynamics of Bloch electrons . 32 2.3.1 Electron velocities . 33 2.3.2 Motion in an applied field . 33 2.3.3 Effective mass of an electron . 34 2.4 Free-electron bands and crystal structure . 35 2.4.1 Construction of the reciprocal lattice for FCC . 35 2.4.2 Group IV elements: Jones theory . 36 2.4.3 Binding energy of metals .
    [Show full text]
  • A Review of Transmission Electron Microscopy of Quasicrystals—How Are Atoms Arranged?
    crystals Review A Review of Transmission Electron Microscopy of Quasicrystals—How Are Atoms Arranged? Ruitao Li 1, Zhong Li 1, Zhili Dong 2,* and Khiam Aik Khor 1,* 1 School of Mechanical & Aerospace Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore; [email protected] (R.L.); [email protected] (Z.L.) 2 School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798, Singapore * Correspondence: [email protected] (Z.D.); [email protected] (K.A.K.); Tel.: +65-6790-6727 (Z.D.); +65-6592-1816 (K.A.K.) Academic Editor: Enrique Maciá Barber Received: 30 June 2016; Accepted: 15 August 2016; Published: 26 August 2016 Abstract: Quasicrystals (QCs) possess rotational symmetries forbidden in the conventional crystallography and lack translational symmetries. Their atoms are arranged in an ordered but non-periodic way. Transmission electron microscopy (TEM) was the right tool to discover such exotic materials and has always been a main technique in their studies since then. It provides the morphological and crystallographic information and images of real atomic arrangements of QCs. In this review, we summarized the achievements of the study of QCs using TEM, providing intriguing structural details of QCs unveiled by TEM analyses. The main findings on the symmetry, local atomic arrangement and chemical order of QCs are illustrated. Keywords: quasicrystal; transmission electron microscopy; symmetry; atomic arrangement 1. Introduction The revolutionary discovery of an Al–Mn compound with 5-fold symmetry by Shechtman et al. [1] in 1982 unveiled a new family of materials—quasicrystals (QCs), which exhibit the forbidden rotational symmetries in the conventional crystallography.
    [Show full text]
  • Introduction to Higher Dimensional Description of Quasicrystal Structures
    ISQCS, June 23-27, 2019, Sendai, Tohoku University Introduction to higher dimensional description of quasicrystal structures Hiroyuki Takakura Division of Applied Physics, Faculty of Engineering, Hokkaido University ISQCS, June 23-27, 2019, Sendai, Tohoku University Outline • Diffraction symmetries & Space groups of iQCs • Section method • Fibonacci structure • Icosahedral lattices • Simple models of iQCs • Real iQC structures • Cluster based model of iQCs • Summary ISQCS, June 23-27, 2019, Sendai, Tohoku University Crystal Amorphous Their diffraction patterns ISQCS, June 23-27, 2019, Sendai, Tohoku University Diffraction symmetries and space groups of iQCs ISQCS, June 23-27, 2019, Sendai, Tohoku University X-ray transmission Laue patterns of iQC 2-fold 3-fold 5-fold i-Zn-Mg-Ho F-type ISQCS, June 23-27, 2019, Sendai, Tohoku University Electron diffraction pattern of iQC i-AlMn 1 The arrangement of the diffraction spots is not periodic but quasi-periodic. D.Shechtman et al., Phys.Rev.Lett., 53,1951(1984). ISQCS, June 23-27, 2019, Sendai, Tohoku University Symmetry of iQC 2 Point group 31.72º 5 Order : 120 37.38º 2 5 3 20.90º 3 2 2 Asymmetric region: 6 +10 +15 + m + center ISQCS, June 23-27, 2019, Sendai, Tohoku University X-ray diffraction patterns of iQCs P-type i-Zn-Mg-Ho F-type i-Zn-Mg-Ho 2fy 2fy 5f 5f 3f 3f 2fx 2fx Liner plots ISQCS, June 23-27, 2019, Sendai, Tohoku University X-ray diffraction patterns of iQCs P-type i-Zn-Mg-Ho F-type i-Zn-Mg-Ho 2fy 2fy 5f 5f 3f 3f 2fx All even or all odd for 2fx No reflection condition Log plots ISQCS, June 23-27, 2019, Sendai, Tohoku University Vectors used for indexing 6 Any vectors can be used if all the reflections can be indexed correctly.
    [Show full text]
  • Quasicrystals
    Volume 106, Number 6, November–December 2001 Journal of Research of the National Institute of Standards and Technology [J. Res. Natl. Inst. Stand. Technol. 106, 975–982 (2001)] Quasicrystals Volume 106 Number 6 November–December 2001 John W. Cahn The discretely diffracting aperiodic crystals Key words: aperiodic crystals; new termed quasicrystals, discovered at NBS branch of crystallography; quasicrystals. National Institute of Standards and in the early 1980s, have led to much inter- Technology, disciplinary activity involving mainly Gaithersburg, MD 20899-8555 materials science, physics, mathematics, and crystallography. It led to a new un- Accepted: August 22, 2001 derstanding of how atoms can arrange [email protected] themselves, the role of periodicity in na- ture, and has created a new branch of crys- tallography. Available online: http://www.nist.gov/jres 1. Introduction The discovery of quasicrystals at NBS in the early Crystal periodicity has been an enormously important 1980s was a surprise [1]. By rapid solidification we had concept in the development of crystallography. Hau¨y’s made a solid that was discretely diffracting like a peri- hypothesis that crystals were periodic structures led to odic crystal, but with icosahedral symmetry. It had long great advances in mathematical and experimental crys- been known that icosahedral symmetry is not allowed tallography in the 19th century. The foundation of crys- for a periodic object [2]. tallography in the early nineteenth century was based on Periodic solids give discrete diffraction, but we did the restrictions that periodicity imposes. Periodic struc- not know then that certain kinds of aperiodic objects can tures in two or three dimensions can only have 1,2,3,4, also give discrete diffraction; these objects conform to a and 6 fold symmetry axes.
    [Show full text]
  • Phys 446: Solid State Physics / Optical Properties
    Phys 446: Solid State Physics / Optical Properties Fall 2015 Lecture 2 Andrei Sirenko, NJIT 1 Solid State Physics Lecture 2 (Ch. 2.1-2.3, 2.6-2.7) Last week: • Crystals, • Crystal Lattice, • Reciprocal Lattice Today: • Types of bonds in crystals Diffraction from crystals • Importance of the reciprocal lattice concept Lecture 2 Andrei Sirenko, NJIT 2 1 (3) The Hexagonal Closed-packed (HCP) structure Be, Sc, Te, Co, Zn, Y, Zr, Tc, Ru, Gd,Tb, Py, Ho, Er, Tm, Lu, Hf, Re, Os, Tl • The HCP structure is made up of stacking spheres in a ABABAB… configuration • The HCP structure has the primitive cell of the hexagonal lattice, with a basis of two identical atoms • Atom positions: 000, 2/3 1/3 ½ (remember, the unit axes are not all perpendicular) • The number of nearest-neighbours is 12 • The ideal ratio of c/a for Rotated this packing is (8/3)1/2 = 1.633 three times . Lecture 2 Andrei Sirenko, NJITConventional HCP unit 3 cell Crystal Lattice http://www.matter.org.uk/diffraction/geometry/reciprocal_lattice_exercises.htm Lecture 2 Andrei Sirenko, NJIT 4 2 Reciprocal Lattice Lecture 2 Andrei Sirenko, NJIT 5 Some examples of reciprocal lattices 1. Reciprocal lattice to simple cubic lattice 3 a1 = ax, a2 = ay, a3 = az V = a1·(a2a3) = a b1 = (2/a)x, b2 = (2/a)y, b3 = (2/a)z reciprocal lattice is also cubic with lattice constant 2/a 2. Reciprocal lattice to bcc lattice 1 1 a a x y z a2 ax y z 1 2 2 1 1 a ax y z V a a a a3 3 2 1 2 3 2 2 2 2 b y z b x z b x y 1 a 2 a 3 a Lecture 2 Andrei Sirenko, NJIT 6 3 2 got b y z 1 a 2 b x z 2 a 2 b x y 3 a but these are primitive vectors of fcc lattice So, the reciprocal lattice to bcc is fcc.
    [Show full text]
  • Chapter 36 Diffraction Masatsugu Sei Suzuki Department of Physics, SUNY at Binghamton (Date: August 15, 2020)
    Chapter 36 Diffraction Masatsugu Sei Suzuki Department of Physics, SUNY at Binghamton (Date: August 15, 2020) Interference is the more general concept: it refers to the phenomenon of waves interacting. Waves will add constructively or destructively according to their phase difference. Diffraction usually refers to the spreading wave pattern from a finite-width aperture. 1. Diffraction by a single slit Fig . Single slit diffraction. Imagine the slit divided into many narrow zones, width y (= = a/N). Treat each as a secondary source of light contributing electric field amplitude E to the field at P. We consider a linear array of N coherent point oscillators, which are each identical, even to their polarization. For the moment, we consider the oscillators to have no intrinsic phase difference. The rays shown are all almost parallel, meeting at some very distant point P. If the spatial extent of the array is comparatively small, the separate wave amplitudes arriving at P will be essentially equal, having traveled nearly equal distances, that is E E ()r E (r ) ... E (r ) E ()r 0 0 1 0 2 0 N 0 N The sum of the interfering spherical wavelets yields an electric field at P, given by the real part of i( kr1t ) i( kr2 t ) i( krN t ) E Re[ E0 ()r e E0 ()r e ... E0 ()r e ] i( kr1t ) ik( r2 r 1 ) ik( r3 r 1 ) ik( rN r1 )) Re[ E0 ()r e 1[ e e ... e ]] (( Note )) When the distances r1 and r 2 from sources 1 and 2 to the field point P are large compared with the separation , then these two rays from the sources to the point P are nearly parallel .
    [Show full text]
  • Reciprocal Lattice
    Reciprocal Lattice From Quantum Mechanics we know that symmetries have kinematic im- plications. Each symmetry predetermines its specific quantum numbers and leads to certain constraints (conservation laws/selection rules) expressed in terms of these quantum numbers. In this chapter, we consider kinematic consequences of the discrete translation symmetry. The shortest way to in- troduce the relevant quantities|the vectors of reciprocal lattice|is to con- sider the Fourier analysis for crystal functions. Fourier analysis for crystal functions Let A(r) be some function featuring discrete translation symmetry: A(r + T) = A(r) ; (1) where T is any translation vector of a certain translation group GT . We want to expand A(r) in a Fourier series of functions respecting translation symmetry (i.e. obeying translation symmetry with the same group GT ). Without loss of generality, we confine the coordinate r to a unit cell of the Bravais lattice of the group GT . Hence, we work with the vector space of functions defined within the unit cell and satisfying the periodicity condition (1). Within this vector space, we want to construct the orthogonal basis of functions that would be eigenfunctions of continuous translations. These functions are the plane waves eiG·r with the wavevector G constrained by the condition (1). Clearly, the constraint reduces to G · T = 2π × integer (for any G and T) : (2) From (2) we immediately see that the set of vectors G is a group, GG, with the vector addition as a group operation. The group GG can be interpreted as a group of translations and visualized with corresponding Bravais lattice referred to as reciprocal lattice.
    [Show full text]
  • 02 Geometry, Reclattice.Pdf
    Geometry of Crystals Crystal is a solid composed of atoms, ions or molecules that demonstrate long range periodic order in three dimensions The Crystalline State State of Fixed Fixed Order Properties Matter Volume Shape Gas No No No Isotropic Liquid Yes No Short-range Isotropic Solid Yes Yes Short-range Isotropic (amorphous) Solid Yes Yes Long-range Anisotropic (crystalline) Atoms Lattice constants A Crystal Lattice a, b B C Not only atom, ion or molecule b positions are repetitious – there are a certain symmetry relationships in their arrangement. Crystalline Lattice structure = Basis + Crystal Lattice a a r ua One-dimensional lattice with lattice parameter a a a r ua b b b Two-dimensional lattice with lattice parameters a, b and Crystal Lattice r ua b wc Crystal Lattice Lattice vectors, lattice parameters and interaxial angles c Lattice vector a b c c Lattice parameter a b c b Interaxial angle b a a A lattice is an array of points in space in which the environment of each point is identical Crystal Lattice Lattice Not a lattice Crystal Lattice Unit cell content Coordinates of all atoms Types of atoms Site occupancy Individual displacement parameters y1 y2 y3 0 x1 x2 x3 Crystal Lattice Usually unit cell has more than one molecule or group of atoms They can be represented by symmetry operators rotation Symmetry Symmetry is a property of a crystal which is used to describe repetitions of a pattern within that crystal. Description is done using symmetry operators Rotation (about axis O) = 360°/n where n is the fold of the axis Translation n = 1, 2, 3, 4 or 6) m O i Mirror reflection Inversion Two-dimensional Symmetry Elements 1.
    [Show full text]