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Related Concept Videos

Metallic Solids02:37

Metallic Solids

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. Many...
Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

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.
Types of Unit Cells
Imagine taking a large number of identical...
Structures of Solids02:22

Structures of Solids

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...
Ionic Crystal Structures02:42

Ionic Crystal Structures

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...
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
Unit Cells01:18

Unit Cells

A crystal's internal structure is an orderly array of atoms, ions, or molecules, and the details of this array significantly influence the solid's properties. In a crystal, periodically repeating 'structural motifs' - which could be atoms, molecules, or groups thereof - create a 'space lattice.' This is essentially a three-dimensional, infinite array of points, each surrounded by its neighbors in an identical way, forming the basic structure of the crystal.A 'unit cell' is a theoretical...

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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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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Structural stability, mechanical and electronic properties of cubic BC(x)N crystals within a random solid solution

Chunqiang Zhuang1, Jijun Zhao, Xue Jiang

  • 1School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, People's Republic of China. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|August 12, 2011
PubMed
Summary

We developed a model for cubic boron carbon nitride (BC(x)N) crystals. Higher carbon content in BC(x)N enhances structural stability and elastic moduli, indicating potential as superhard materials.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Computational Chemistry

Background:

  • Cubic boron nitride (c-BN) and diamond are known superhard materials.
  • Understanding the properties of ternary compounds like BC(x)N is crucial for discovering new advanced materials.
  • Vegard's law is often used to predict properties of solid solutions but may not apply to complex systems.

Purpose of the Study:

  • To develop a random solution model for cubic BC(x)N crystals.
  • To compute formation energies, elastic moduli, and bandgaps for various BC(x)N compositions.
  • To investigate the structural stability and potential superhard properties of BC(x)N.

Main Methods:

  • A random solution model was employed for cubic BC(x)N.
  • Density Functional Theory (DFT) calculations were used to compute material properties.
  • Formation energies, elastic moduli, and bandgaps were calculated for a range of compositions (0.21 < x < 19.28).

Main Results:

  • BC(x)N solid solutions deviate significantly from Vegard's law predictions for elastic moduli and lattice parameters.
  • Computed bandgaps for BC(x)N are considerably lower than those of diamond and c-BN.
  • BC(x)N with higher carbon content (x>2) shows improved structural stability and higher elastic moduli compared to BC(2)N.

Conclusions:

  • Cubic BC(x)N is not a simple mixture of diamond and c-BN.
  • The structural stability and elastic properties of BC(x)N are composition-dependent.
  • BC(x)N with x>2 presents promising characteristics for application as superhard materials.