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Structural properties of liquid SiC during rapid solidification.

WanJun Yan1, TingHong Gao, XiaoTian Guo

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Molecular dynamics simulations reveal that rapid solidification of silicon carbide (SiC) forms a stable amorphous structure. This study clarifies the bonding and network formation in amorphous SiC, crucial for semiconductor alloy understanding.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Silicon carbide (SiC) is a vital semiconductor material.
  • Understanding the amorphous structure of SiC is key for its applications.
  • Rapid solidification processes can lead to unique material properties.

Purpose of the Study:

  • To investigate the structural properties of silicon carbide during rapid solidification.
  • To analyze the bonding characteristics and atomic arrangements in liquid and amorphous SiC.
  • To elucidate the formation mechanism of the amorphous SiC network.

Main Methods:

  • Molecular dynamic simulation utilizing the Tersoff potential.
  • Analysis of radial distribution function and angular distribution function.
  • Calculation of coordination numbers and application of visualization technology.

Main Results:

  • Both heteronuclear and homonuclear bonds were observed, with no atomic segregation during solidification.
  • Silicon and carbon atoms exhibited distinct bond angle distributions (~109° and ~120°, respectively).
  • An average coordination number of less than 4 was determined, with threefold carbon and fourfold silicon atoms forming a random network.

Conclusions:

  • The study successfully characterized the amorphous structure of silicon carbide formed by rapid solidification.
  • The findings provide insights into the bonding and network topology of amorphous SiC.
  • This research aids in understanding similar semiconductor alloys and their amorphous states.