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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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Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Crystallization is a phase transformation process in which crystals are precipitated from a supersaturated solution or formed from other sources. During crystallization, atoms or molecules arrange themselves into a well-defined, rigid crystal lattice to minimize energy.
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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.
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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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Structural convergence properties of amorphous InGaZnO4 from simulated liquid-quench methods.

Jacob C Buchanan1, Dylan B Fast, Benjamin E Hanken

  • 1Department of Chemistry, Oregon State University, Corvallis, OR 97331-4003, USA. paulc@science.oregonstate.edu.

Dalton Transactions (Cambridge, England : 2003)
|October 26, 2017
PubMed
Summary
This summary is machine-generated.

The total number of formula units is key for accurate amorphous InGaZnO4 simulations, provided cells have at least fifteen units. New potentials aid future structural studies.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Amorphous Materials

Background:

  • Studying amorphous structures is challenging due to the absence of long-range order.
  • Accurate computational modeling requires careful consideration of simulation parameters like cell size and convergence.
  • Assessing the reliability of simulated amorphous systems necessitates advanced computer modeling and experimental validation.

Purpose of the Study:

  • To introduce novel pair potentials for Indium Gallium Zinc Oxide (InGaZnO4).
  • To investigate the impact of simulation cell size and quantity on the structural convergence of amorphous InGaZnO4.
  • To determine optimal simulation parameters for accurate modeling of amorphous InGaZnO4.

Main Methods:

  • Development of a new set of interatomic potentials for InGaZnO4.
  • Performing molecular dynamics simulations with varying cell sizes and numbers of formula units.
  • Comparing simulation results with experimental X-ray total scattering data.

Main Results:

  • The total number of formula units is the critical factor for achieving convergence in amorphous InGaZnO4 simulations.
  • A minimum of approximately fifteen formula units per cell is necessary for reliable results.
  • Simulations show qualitative agreement with X-ray scattering data, accurately reproducing peak positions and trends, though intensities differ.

Conclusions:

  • The newly developed InGaZnO4 pair potentials are suitable for future structural refinement.
  • Simulation cell size and number significantly influence the convergence of amorphous InGaZnO4 models.
  • A sufficient number of formula units, with a minimum threshold, ensures the accuracy of simulated amorphous structures.