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Related Concept Videos

Ionic Crystal Structures02:42

Ionic Crystal Structures

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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.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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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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Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Metallic Solids02:37

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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Ionic Bonding and Electron Transfer02:48

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Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions. 
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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 Strength: Effects on Chemical Equilibria01:19

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The addition of an inert ionic compound increases the solubility of a sparingly soluble salt. For example, adding potassium nitrate to a saturated solution of calcium sulfate significantly enhances the solubility of calcium sulfate. Le Châtelier's principle cannot predict this shift in the equilibrium. Instead, this could be explained in terms of changes in the effective concentration of the ions in solution in the presence of added inert salt.
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Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
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Ab initiobased interionic interactions in calcium aluminotitanate oxide melts: structure and diffusion.

Noël Jakse1, Cecilia M S Alvares1, Alexander Pisch1

  • 1Université Grenoble Alpes, CNRS, Grenoble INP, SIMaP, F-38000 Grenoble, France.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|April 27, 2021
PubMed
Summary

This study develops a new method to describe calcium aluminotitanate melts, improving understanding of their atomic-scale properties and diffusion behaviors for materials and earth sciences.

Keywords:
ab initio molecular dynamicsdiffusioninterionic potentialsmolecular dynamicsoxide melts

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Area of Science:

  • Materials Science
  • Earth Science
  • Geochemistry
  • Computational Materials Science

Background:

  • Calcium aluminotitanate (CaO-Al2O3-TiO2) ternary oxides are crucial in materials science and geochemistry.
  • Atomic-scale properties and interionic interactions of these melts are not well understood.

Purpose of the Study:

  • To develop a transferable, unified interionic potential for CaO-Al2O3-TiO2 melts.
  • To accurately describe the structural and diffusion properties of these ternary oxide systems.

Main Methods:

  • A bottom-up approach was used, fitting single oxide compounds first.
  • Unified oxygen charge and O-O interaction terms were employed.
  • Ab initio calculations and mean-square difference minimization of partial pair-correlation functions were performed.

Main Results:

  • The developed potentials successfully describe structural and diffusion properties of single oxides and ternary melts.
  • A unified approach was achieved without further fitting for ternary oxides.
  • A mechanism involving Ti-induced triply bonded oxygen explains diffusion evolution.

Conclusions:

  • The new interionic potential approach is transferable and effective for CaO-Al2O3-TiO2 melts.
  • This method enhances the understanding of atomic-scale behavior in complex oxide systems.
  • The findings have implications for industrial applications and geochemical modeling.