First-principles study of {pi}-bonded (100) planar defects in diamond.

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A periodic density functional study of the high-energy {pi}-bonded (100) stacking fault in diamond that can serve as a prototype of a twist grain boundary has been carried out. Information on formation energies, geometries and the electronic structure has been obtained. A single point electronic structure calculation of a {Sigma}5 twist grain boundary based on the geometry taken from a molecular dynamics simulation has also been performed.

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9 p.

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Zapol, P. December 16, 1998.

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Description

A periodic density functional study of the high-energy {pi}-bonded (100) stacking fault in diamond that can serve as a prototype of a twist grain boundary has been carried out. Information on formation energies, geometries and the electronic structure has been obtained. A single point electronic structure calculation of a {Sigma}5 twist grain boundary based on the geometry taken from a molecular dynamics simulation has also been performed.

Physical Description

9 p.

Notes

OSTI as DE00011033

Medium: P; Size: 9 pages

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  • Materials Research Society 1998 Fall Meeting, Boston, MA (US), 11/30/1998--12/04/1998

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  • Report No.: ANL/CHM/CP-96910
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 11033
  • Archival Resource Key: ark:/67531/metadc626003

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Office of Scientific & Technical Information Technical Reports

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  • December 16, 1998

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • April 11, 2017, 8:16 p.m.

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Zapol, P. First-principles study of {pi}-bonded (100) planar defects in diamond., article, December 16, 1998; Illinois. (digital.library.unt.edu/ark:/67531/metadc626003/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.