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Related Concept Videos

Polymer Classification: Crystallinity01:21

Polymer Classification: Crystallinity

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Unlike ionic or small covalent molecules, polymers do not form crystalline solids due to the diffusion limitations of their long-chain structures. However, polymers contain microscopic crystalline domains separated by amorphous domains.
Crystalline domains are the regions where polymer chains are aligned in an orderly manner and held together in proximity by intermolecular forces. For example, chains in the crystalline domains of polyethylene and nylon are bound together by van der Waals...
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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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Metallic Solids

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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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Lattice Centering and Coordination Number02:33

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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
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Crystal Field Theory
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CFT focuses on...
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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.
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Entropy based fingerprint for local crystalline order.

Pablo M Piaggi1, Michele Parrinello2

  • 1Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, c/o USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland.

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Summary

We developed a novel atomic fingerprint to differentiate liquid-like and solid-like atomic environments. Combining this fingerprint with local enthalpy further refines its ability to distinguish crystal structures.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Statistical Mechanics

Background:

  • Distinguishing atomic environments is crucial for understanding material properties.
  • Current methods may lack the resolution to differentiate subtle differences in atomic arrangements.

Purpose of the Study:

  • To introduce a new atomic fingerprint for classifying atomic environments.
  • To enhance the fingerprint's resolution by incorporating local enthalpy.
  • To assess its capability in discriminating between crystal structures.

Main Methods:

  • Developed an approximate expression for atom-projected entropy.
  • Utilized local enthalpy in conjunction with the entropy-based fingerprint.
  • Tested the fingerprint's efficacy in distinguishing liquid-like, solid-like, and crystalline environments.

Main Results:

  • The novel fingerprint successfully distinguishes between liquid-like and solid-like atomic environments.
  • Combining the fingerprint with local enthalpy significantly improved resolution.
  • The enhanced fingerprint accurately discriminated between different crystal structures.

Conclusions:

  • The proposed atomic fingerprint offers a powerful tool for analyzing atomic environments.
  • This method provides a finer resolution for classifying atomic states in materials.
  • It holds potential for advancing materials discovery and characterization.