Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries

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Nanocrystalline diamond films grown on Si substrates at 800 C from hydrogen-poor plasmas 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 10{sup 17}--10{sup 18} cm{sup {minus}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 light-energy high-angle (100) twist grain boundaries with impurities such as ... continued below

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6 p.

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Sternberg, M.; Zapol, P.; Frauenheim, T.; Gruen, D. M. & Curtiss, L. A. January 12, 2000.

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Nanocrystalline diamond films grown on Si substrates at 800 C from hydrogen-poor plasmas 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 10{sup 17}--10{sup 18} cm{sup {minus}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 light-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H.

Physical Description

6 p.

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OSTI as DE00751841

Medium: P; Size: 6 pages

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  • MRS '99 Fall Meeting, Boston, MA (US), 11/29/1999--12/03/1999

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  • Report No.: ANL/CHM/CP-99602
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 751841
  • Archival Resource Key: ark:/67531/metadc711055

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  • January 12, 2000

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  • Sept. 12, 2015, 6:31 a.m.

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  • April 11, 2017, 1:06 p.m.

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Sternberg, M.; Zapol, P.; Frauenheim, T.; Gruen, D. M. & Curtiss, L. A. Molecular dynamics simulation of impurities in nanocrystalline diamond grain boundaries, article, January 12, 2000; Illinois. (digital.library.unt.edu/ark:/67531/metadc711055/: accessed July 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.