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Related Concept Videos

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.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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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.
Molecular Solids
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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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
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Band Theory02:35

Band Theory

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When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
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Superconductor01:24

Superconductor

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A substance that reaches superconductivity, a state in which magnetic fields cannot penetrate, and there is no electrical resistance, is referred to as a superconductor. In 1911, Heike Kamerlingh Onnes of Leiden University, a Dutch physicist, observed a relation between the temperature and the resistance of the element mercury. The mercury sample was then cooled in liquid helium to study the linear dependence of resistance on temperature. It was observed that, as the temperature decreased, the...
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First-principles study of CaB12H12 as a potential solid-state conductor for Ca.

Julius Koettgen1, Christopher J Bartel, Jimmy-Xuan Shen

  • 1Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA. gceder@berkeley.edu.

Physical Chemistry Chemical Physics : PCCP
|November 26, 2020
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Calcium dodecahydro-closo-dodecaborate exhibits a low-energy pathway for calcium ion migration. Substituting calcium with other cations like aluminum or rare-earth elements facilitates the formation of vacancies needed for diffusion.

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Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Calcium dodecahydro-closo-dodecaborate (CaB12H12) is a promising material for various applications.
  • Understanding ion transport mechanisms is crucial for optimizing material performance.

Purpose of the Study:

  • To investigate the diffusion pathways and activation energy for calcium (Ca) ion migration in CaB12H12.
  • To explore methods for enhancing Ca vacancy formation to facilitate diffusion.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to model Ca migration.
  • Thermodynamic feasibility of Ca vacancy formation via cation substitution was assessed.

Main Results:

  • A percolating Ca migration path with a low activation barrier of 650 meV was identified.
  • Substitution of Ca with Al, Bi, or trivalent rare-earth cations was found to be thermodynamically favorable for creating Ca vacancies.

Conclusions:

  • CaB12H12 possesses intrinsic pathways for efficient Ca ion transport.
  • Cation substitution presents a viable strategy to engineer CaB12H12 for improved ionic conductivity.