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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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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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Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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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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Negative Additive Manufacturing of Complex Shaped Boron Carbides
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Three-Dimensional Metallic Boron Carbide: Stability and Properties.

Kashif Hussain1,2, Qiang Liu3, Bin Chen4,5

  • 1THz Technology Laboratory; Shenzhen Key Laboratory of Micro-Nano Photonic Information Technology; Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, China.

Journal of Computational Chemistry
|June 24, 2025
PubMed
Summary

This study introduces a novel 3D monoclinic boron carbide (3D m-B8C8) structure with exceptional mechanical and thermal properties. Its high hardness and fracture toughness make it promising for advanced engineering applications.

Keywords:
brittledensity functional theorymetallic boron carbideporous materialsthermal barrier coatings

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Materials Science

Background:

  • Strategic modification of structural building blocks is key to advancing materials science.
  • Boron carbide (B-C) materials offer a wide range of properties but require novel structural designs for enhanced performance.

Purpose of the Study:

  • To investigate the structural, mechanical, electronic, acoustic, and thermodynamic properties of a novel three-dimensional monoclinic boron carbide (3D m-B8C8) structure.
  • To evaluate the potential of this new boron carbide phase for advanced engineering applications.

Main Methods:

  • First-principles calculations based on density functional theory (DFT) were employed.
  • The study utilized GGA-PBE and HSE06 hybrid functionals to confirm electronic properties.
  • Mechanical, acoustic, and thermodynamic properties were systematically analyzed.

Main Results:

  • A unique cage-based 3D m-B8C8 structure was identified, exhibiting excellent dynamic, thermal, and mechanical stability.
  • The material displays metallic characteristics, high Vickers hardness (45.40 GPa), low Poisson's ratio (0.188), and superior fracture toughness (5.336 MPa m^1/2) compared to YSZ.
  • Exceptional thermal properties include a minimum thermal conductivity of 3.773 W m^-1 K^-1 and a high Debye temperature (1524.15 K).

Conclusions:

  • The 3D m-B8C8 structure possesses remarkable stability and superior properties compared to existing materials like YSZ.
  • Its characteristics make it a strong candidate for thermal barrier coatings, environmental protection, and oxygen-resistant coatings.
  • The findings expand the library of boron carbide materials and encourage experimental synthesis for practical applications.