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Crystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics. The word crystallography is derived from the Ancient Greek word κρύσταλλος, with its meaning extending to all solids with some degree of transparency, and γράφειν. In July 2012, the United Nations recognised the importance of the science of crystallography by proclaiming that 2014 would be the International Year of Crystallography.
X-ray crystallography is the experimental science determining the atomic and molecular structure of a crystal, in which the crystalline structure causes a beam of incident X-rays to diffract into many specific directions. By measuring the angles and intensities of these diffracted beams, a crystallographer can produce a three-dimensional picture of the density of electrons within the crystal. From this electron density, the positions of the atoms in the crystal can be determined, as well as their chemical bonds, crystallographic disorder, and various other information.
X-ray fluorescence (XRF) is the emission of characteristic "secondary" X-rays from a material that has been excited by being bombarded with high-energy X-rays or gamma rays. The phenomenon is widely used for elemental analysis and chemical analysis, particularly in the investigation of metals, glass, ceramics and building materials, and for research in geochemistry, forensic science, archaeology and art objects such as paintings.
Neutron diffraction or elastic neutron scattering is the application of neutron scattering to the determination of the atomic and/or magnetic structure of a material. A sample to be examined is placed in a beam of thermal or cold neutrons to obtain a diffraction pattern that provides information of the structure of the material. The technique is similar to X-ray diffraction but due to their different scattering properties, neutrons and X-rays provide complementary information: X-Rays are suited for superficial analysis, strong x-rays from synchrotron radiation are suited for shallow depths or thin specimens, while neutrons having high penetration depth are suited for bulk samples.
A synchrotron light source is a source of electromagnetic radiation (EM) usually produced by a storage ring, for scientific and technical purposes. First observed in synchrotrons, synchrotron light is now produced by storage rings and other specialized particle accelerators, typically accelerating electrons. Once the high-energy electron beam has been generated, it is directed into auxiliary components such as bending magnets and insertion devices in storage rings and free electron lasers. These supply the strong magnetic fields perpendicular to the beam that are needed to stimulate the high energy electrons to emit photons.
Extended X-ray absorption fine structure (EXAFS), along with X-ray absorption near edge structure (XANES), is a subset of X-ray absorption spectroscopy (XAS). Like other absorption spectroscopies, XAS techniques follow Beer's law. The X-ray absorption coefficient of a material as a function of energy is obtained by directing X-rays of a narrow energy range at a sample, while recording the incident and transmitted x-ray intensity, as the incident x-ray energy is incremented.
In physics, the phase problem is the problem of loss of information concerning the phase that can occur when making a physical measurement. The name comes from the field of X-ray crystallography, where the phase problem has to be solved for the determination of a structure from diffraction data. The phase problem is also met in the fields of imaging and signal processing. Various approaches of phase retrieval have been developed over the years.
Electron crystallography is a method to determine the arrangement of atoms in solids using a transmission electron microscope (TEM). It can involve the use of high-resolution transmission electron microscopy images, electron diffraction patterns including convergent-beam electron diffraction or combinations of these. It has been successful in determining some bulk structures, and also surface structures. Two related methods are low-energy electron diffraction which has solved the structure of many surfaces, and reflection high-energy electron diffraction which is used to monitor surfaces often during growth.
Powder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer.
The Stanford Synchrotron Radiation Lightsource, a division of SLAC National Accelerator Laboratory, is operated by Stanford University for the Department of Energy. SSRL is a National User Facility which provides synchrotron radiation, a name given to electromagnetic radiation in the x-ray, ultraviolet, visible and infrared realms produced by electrons circulating in a storage ring at nearly the speed of light. The extremely bright light that is produced can be used to investigate various forms of matter ranging from objects of atomic and molecular size to man-made materials with unusual properties. The obtained information and knowledge is of great value to society, with impact in areas such as the environment, future technologies, health, biology, basic research, and education.
The dynamical theory of diffraction describes the interaction of waves with a regular lattice. The wave fields traditionally described are X-rays, neutrons or electrons and the regular lattice are atomic crystal structures or nanometer-scale multi-layers or self-arranged systems. In a wider sense, similar treatment is related to the interaction of light with optical band-gap materials or related wave problems in acoustics. The sections below deal with dynamical diffraction of X-rays.
Multi-wavelength anomalous diffraction is a technique used in X-ray crystallography that facilitates the determination of the three-dimensional structure of biological macromolecules via solution of the phase problem.
Diffraction topography is a imaging technique based on Bragg diffraction. Diffraction topographic images ("topographies") record the intensity profile of a beam of X-rays diffracted by a crystal. A topography thus represents a two-dimensional spatial intensity mapping of reflected X-rays, i.e. the spatial fine structure of a Laue reflection. This intensity mapping reflects the distribution of scattering power inside the crystal; topographs therefore reveal the irregularities in a non-ideal crystal lattice. X-ray diffraction topography is one variant of X-ray imaging, making use of diffraction contrast rather than absorption contrast which is usually used in radiography and computed tomography (CT). Topography is exploited to a lesser extends with neutrons, and has similarities to dark field imaging in the electron microscope community.
Johannes Martin Bijvoet was a Dutch chemist and crystallographer at the van 't Hoff Laboratory at Utrecht University. He is famous for devising a method of establishing the absolute configuration of molecules. In 1946, he became member of the Royal Netherlands Academy of Arts and Sciences.
Isomorphous replacement (IR) is historically the most common approach to solving the phase problem in X-ray crystallography studies of proteins. For protein crystals this method is conducted by soaking the crystal of a sample to be analyzed with a heavy atom solution or co-crystallization with the heavy atom. The addition of the heavy atom (or ion) to the structure should not affect the crystal formation or unit cell dimensions in comparison to its native form, hence, they should be isomorphic.
Single-wavelength anomalous diffraction (SAD) is a technique used in X-ray crystallography that facilitates the determination of the structure of proteins or other biological macromolecules by allowing the solution of the phase problem. In contrast to multi-wavelength anomalous diffraction (MAD), SAD uses a single dataset at a single appropriate wavelength.
X-ray Raman scattering (XRS) is non-resonant inelastic scattering of X-rays from core electrons. It is analogous to vibrational Raman scattering, which is a widely used tool in optical spectroscopy, with the difference being that the wavelengths of the exciting photons fall in the X-ray regime and the corresponding excitations are from deep core electrons.
Lieselotte Templeton was a German-born American crystallographer. She received the Patterson Award of the American Crystallographic Association together with her husband David H. Templeton in 1987.
X-ray emission spectroscopy (XES) is a form of X-ray spectroscopy in which a core electron is excited by an incident x-ray photon and then this excited state decays by emitting an x-ray photon to fill the core hole. The energy of the emitted photon is the energy difference between the involved electronic levels. The analysis of the energy dependence of the emitted photons is the aim of the X-ray emission spectroscopy.
References
- ↑ X-ray diffraction in crystals, imperfect crystals and amorphous bodies. A. Guinier. Dover 1994 ISBN 0-486-68011-8 original publication 1963
- ↑ Glusker J.P. et al. (1994). Crystal structure analysis for chemists and biologists. Wiley-VCH
- ↑ Rhodes, G. (2000). Crystallography made crystal clear (2nd ed.). San Diego: Academic Press.
- ↑ Kawaguchi, T; Fukuda, K; Tokuda, K; Shimada, K; Ichitsubo, T; Oishi, M; Mizuki, J; Matsubara, E (November 2014). "Revisit to diffraction anomalous fine structure". Journal of Synchrotron Radiation. 21 (Pt 6): 1247–51. Bibcode:2014JSynR..21.1247K. doi: 10.1107/S1600577514015148 . PMC 4211131 . PMID 25343791.