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Title: Structural models of amorphous carbon surfaces

Abstract

Using tight-binding molecular dynamics, we have constructed structural models of amorphous carbon surfaces, by imposing tensile strain on computer generated networks containing 512 carbon atoms until fracture is produced and two surfaces are formed. Different tensile strains are applied along different directions, in order to mimic the effect of preparation conditions. The surfaces generated with different strains from networks with a given bulk atomic density, exhibit similar structures and formation energies differ by a few 0.01 eV/{Angstrom}{sup 2}. Surface roughness increases with the amount of the graphitic component in the bulk sample. The calculated surface thicknesses are consistent with recent experimental data. {copyright} {ital 1999 American Institute of Physics.}

Authors:
 [1];  [2];  [1]
  1. Institute of Applied Physics, EPFL, 1015 Lausanne (Switzerland)
  2. Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94551 (United States)
Publication Date:
OSTI Identifier:
686429
Resource Type:
Journal Article
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 75; Journal Issue: 12; Other Information: PBD: Sep 1999
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; SURFACE ENERGY; STRUCTURAL MODELS; CARBON; SURFACES; AMORPHOUS STATE; MOLECULAR DYNAMICS METHOD; SIMULATION; STRAINS; DENSITY; FORMATION FREE ENERGY; FRACTURES

Citation Formats

Haerle, R., Galli, G., and Baldereschi, A. Structural models of amorphous carbon surfaces. United States: N. p., 1999. Web. doi:10.1063/1.124836.
Haerle, R., Galli, G., & Baldereschi, A. Structural models of amorphous carbon surfaces. United States. doi:10.1063/1.124836.
Haerle, R., Galli, G., and Baldereschi, A. Wed . "Structural models of amorphous carbon surfaces". United States. doi:10.1063/1.124836.
@article{osti_686429,
title = {Structural models of amorphous carbon surfaces},
author = {Haerle, R. and Galli, G. and Baldereschi, A.},
abstractNote = {Using tight-binding molecular dynamics, we have constructed structural models of amorphous carbon surfaces, by imposing tensile strain on computer generated networks containing 512 carbon atoms until fracture is produced and two surfaces are formed. Different tensile strains are applied along different directions, in order to mimic the effect of preparation conditions. The surfaces generated with different strains from networks with a given bulk atomic density, exhibit similar structures and formation energies differ by a few 0.01 eV/{Angstrom}{sup 2}. Surface roughness increases with the amount of the graphitic component in the bulk sample. The calculated surface thicknesses are consistent with recent experimental data. {copyright} {ital 1999 American Institute of Physics.}},
doi = {10.1063/1.124836},
journal = {Applied Physics Letters},
number = 12,
volume = 75,
place = {United States},
year = {1999},
month = {9}
}