Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries

2001 ◽  
Vol 65 (4) ◽  
Author(s):  
Peter Zapol ◽  
Michael Sternberg ◽  
Larry A. Curtiss ◽  
Thomas Frauenheim ◽  
Dieter M. Gruen
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Grain Boundaries ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Ultrananocrystalline Diamond ◽  
Diamond Grain

scholarly journals Molecular Dynamics Simulation of Impurities in Nanocrystalline Diamond Grain Boundaries

1999 ◽  
Vol 593 ◽  
Author(s):  
Michael Sternberg ◽  
Peter Zapoll ◽  
Thomas Frauenheim ◽  
Dieter M. Gruen ◽  
Larry A. Curtiss
Keyword(s):  
Molecular Dynamics ◽  
Grain Boundaries ◽  
Density Functional ◽  
Tight Binding ◽  
High Energy ◽  
Nanocrystalline Diamond ◽  
Dynamics Simulation ◽  
Si Substrates ◽  
Dynamics Simulations ◽  
Diamond Grain

ABSTRACTNanocrystalline 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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