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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

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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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
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X-ray Crystallography

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
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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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A perfect crystal, in theory, has a uniform structure with the same unit cell and lattice points throughout. However, any deviation from this periodic arrangement is known as an imperfection or defect. These defects can be categorized into three types: point, line, and plane defects.Point defects occur when there is a deviation from the ideal due to missing atoms, displaced atoms, or additional atoms. These imperfections might occur due to imperfect packing during crystallization or because of...

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Structure determination of disordered materials from diffraction data.

Matthew J Cliffe1, Martin T Dove, D A Drabold

  • 1Department of Earth Sciences, Cambridge University, Downing Street, Cambridge CB2 3EQ, United Kingdom.

Physical Review Letters
|April 7, 2010
PubMed
Summary
This summary is machine-generated.

Spectroscopic data refines atomic structures of disordered materials. This method improves models for nanostructured and amorphous systems using pair distribution function (PDF) analysis without prior assumptions.

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Area of Science:

  • Materials Science
  • Solid State Physics
  • Chemistry

Background:

  • Determining the atomic-scale structure of disordered materials like amorphous silicon (a-Si) and silicon dioxide (a-SiO2) is challenging.
  • Traditional methods often require a priori assumptions about local atomic arrangements.

Purpose of the Study:

  • To integrate information from spectroscopic experiments into the refinement of atomic structures derived from pair distribution function (PDF) data.
  • To develop a generalized methodology for solving structures of disordered materials.

Main Methods:

  • Utilizing spectroscopic data on the number and distribution of atomic environments as constraints.
  • Applying the method to refine PDF data for molecular C60, a-Si, and a-SiO2.

Main Results:

  • Achieved significantly improved atomistic models for the studied disordered systems.
  • Demonstrated the effectiveness of spectroscopic constraints without prior assumptions on coordination number or local geometry.

Conclusions:

  • Spectroscopic information is a valuable tool for refining atomic structures from PDF data.
  • The proposed approach offers a generalized method for structure determination in various disordered systems, including network, nanostructured, and molecular materials.