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Molecular Dynamics Simulation of Impurities in Nanocrystalline Diamond Grain Boundaries

  • Michael Sternberg (a1), Peter Zapoll (a2), Thomas Frauenheim (a1), Dieter M. Gruen (a2) and Larry A. Curtiss (a2)...

Abstract

Nanocrystalline diamond films grown on Si substrates at 800°C from hydrogen-poorplasmas have a number of highly desirable mechanical and electronic properties. Impurities were found by SIMS measurements to be uniformly distributed throughout the thickness of the films at a level of 1017–1018 cm−3. It is likely that the impurities are located at the grain boundaries, which play a crucial role in controlling important characteristics of the films, such as electrical conductivity and electron emission. Density-functional based tight-binding (DFTB) molecular dynamics simulations were performed for diamond high-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H

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Molecular Dynamics Simulation of Impurities in Nanocrystalline Diamond Grain Boundaries

  • Michael Sternberg (a1), Peter Zapoll (a2), Thomas Frauenheim (a1), Dieter M. Gruen (a2) and Larry A. Curtiss (a2)...

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