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Related Concept Videos

Structures of Solids02:22

Structures of Solids

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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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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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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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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

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Matching crystal structures atom-to-atom.

Félix Therrien1, Peter Graf2, Vladan Stevanović1

  • 1Colorado School of Mines, Golden, Colorado 80401, USA.

The Journal of Chemical Physics
|February 24, 2020
PubMed
Summary
This summary is machine-generated.

We developed a new algorithm to find the best way to match different crystal structures, optimizing their alignment and atom mapping. This method accurately describes crystal transformations and interfaces, offering a new way to measure crystal structure distances.

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Area of Science:

  • Materials Science
  • Crystallography
  • Computational Materials Science

Background:

  • Matching crystal structures is crucial for understanding solid-solid phase transitions and designing interfaces.
  • Existing methods face challenges in accurately mapping and aligning complex crystal structures.

Purpose of the Study:

  • To formulate crystal structure matching as an optimization problem.
  • To develop an algorithm for finding optimal crystal alignments and atom maps.
  • To establish a rigorous metric for quantifying distances between crystal structures.

Main Methods:

  • Formulated crystal matching as an optimization problem minimizing Euclidean distance.
  • Developed an algorithm to solve this problem for large crystal portions.
  • Retrieved match periodicity and applied the method to known polymorphs and interfaces.

Main Results:

  • Successfully demonstrated the algorithm's ability to describe transformation pathways between polymorphs.
  • Reproduced experimentally realized structures of semi-coherent interfaces.
  • Defined a rigorous metric for quantifying geometric closeness between crystal structures.

Conclusions:

  • The developed algorithm provides an effective solution for crystal structure matching.
  • The new metric offers a precise way to measure geometric similarity between crystals.
  • This work advances the understanding of crystal interfaces and transformations.