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X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Formation of Thick Dense Yttrium Iron Garnet Films Using Aerosol Deposition
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Structure of molten yttrium aluminates: a neutron diffraction study.

V Cristiglio1, L Hennet, G J Cuello

  • 1Centre de Recherche sur les Matériaux à Haute Température, CNRS-CRMHT, 1d avenue de la Recherche Scientifique, 45071 Orléans cedex 2, France. Institut Laue-Langevin, 6 rue Jules Horowitz, BP48 Grenoble cedex 9, France.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|February 14, 2017
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Summary

Researchers studied liquid yttrium aluminates using aerodynamic levitation and neutron diffraction. They determined short-range order, finding Al-O and Y-O bond distances and coordination numbers, matching simulations.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • High-Temperature Chemistry

Background:

  • Understanding the structure of liquid oxides at high temperatures is crucial for materials processing and geological applications.
  • Yttrium aluminates are important ceramic materials with complex phase diagrams and properties.
  • Direct structural analysis of these liquids above their melting point presents significant experimental challenges.

Purpose of the Study:

  • To investigate the short-range atomic structure of liquid yttrium aluminates.
  • To determine Al-O and Y-O bond distances and coordination numbers in the liquid state.
  • To compare experimental findings with ab initio molecular dynamics simulations.

Main Methods:

  • Aerodynamic levitation technique for containerless processing of melts.
  • CO2 laser heating to achieve temperatures above the melting point.
  • Neutron diffraction for probing atomic structure and short-range order.
  • Ab initio molecular dynamics (AIMD) using VASP and density functional theory (DFT).

Main Results:

  • Structure factors and pair correlation functions were determined for various yttria contents.
  • Al-O and Y-O bond distances and coordination numbers were experimentally derived.
  • Partial pair correlation functions from AIMD simulations showed good agreement with experimental data.
  • The study provides insights into the local atomic arrangements in liquid yttrium aluminates.

Conclusions:

  • The combination of aerodynamic levitation and neutron diffraction is effective for studying high-temperature liquid oxide structures.
  • Experimental results validate the accuracy of AIMD simulations for predicting the structure of liquid yttrium aluminates.
  • The determined structural parameters offer fundamental data for refining models of liquid oxide behavior.