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Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films

Jager, H. U. and Albe, K. (2000):
Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films.
In: J. Appl. Phys., American Institute of Physics, pp. 1129-1135, 88, (2), ISSN 0021-8979,
[Online-Edition: http://jap.aip.org/resource/1/japiau/v88/i2/p1129_s1],
[Article]

Abstract

Molecular-dynamics calculations were performed to simulate ion beam deposition of diamond-like carbon films. Using the computationally efficient analytical potentials of Tersoff and Brenner we are able to simulate more than 103 carbon atom impacts on {111} diamond, so that steady-state film properties can be computed and analyzed. For the Tersoff potential, we achieve sp3 fractions approximately half of the experimentally observed values. For the more refined hydrocarbon potentials of Brenner the fraction of tetrahedrally coordinated atoms is much too low, even if structures with densities close to diamond are obtained. We show, that the sp3 contents calculated with Tersoff’s potential are an artifact related to the overbinding of specific bonding configurations between three- and fourfold coordinated sites. On the other hand, we can prove, that the range for the binding orbitals represented by the cutoff function is too short in Brenner’s parametrization. If an increased C–C interaction cutoff value is chosen, we achieve a distinct improvement in modeling the sp3 content of deposited ta-C films. As a result we compute sp3 fractions which lie between 52% and 95% for the C+ ion energies E=30–80 eV and are in reasonable agreement with recent experimental studies.

Item Type: Article
Erschienen: 2000
Creators: Jager, H. U. and Albe, K.
Title: Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films
Language: English
Abstract:

Molecular-dynamics calculations were performed to simulate ion beam deposition of diamond-like carbon films. Using the computationally efficient analytical potentials of Tersoff and Brenner we are able to simulate more than 103 carbon atom impacts on {111} diamond, so that steady-state film properties can be computed and analyzed. For the Tersoff potential, we achieve sp3 fractions approximately half of the experimentally observed values. For the more refined hydrocarbon potentials of Brenner the fraction of tetrahedrally coordinated atoms is much too low, even if structures with densities close to diamond are obtained. We show, that the sp3 contents calculated with Tersoff’s potential are an artifact related to the overbinding of specific bonding configurations between three- and fourfold coordinated sites. On the other hand, we can prove, that the range for the binding orbitals represented by the cutoff function is too short in Brenner’s parametrization. If an increased C–C interaction cutoff value is chosen, we achieve a distinct improvement in modeling the sp3 content of deposited ta-C films. As a result we compute sp3 fractions which lie between 52% and 95% for the C+ ion energies E=30–80 eV and are in reasonable agreement with recent experimental studies.

Journal or Publication Title: J. Appl. Phys.
Volume: 88
Number: 2
Publisher: American Institute of Physics
Uncontrolled Keywords: ion beam assisted deposition, noncrystalline structure, bonds (chemical), CARBON, AMORPHOUS STATE, GROWTH, SIMULATION, MOLECULAR DYNAMICS METHOD, ENERGY BEAM DEPOSITION FILMS, ION BEAMS, DIAMONDS, BONDING, STRUCTURAL MODELS
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
Date Deposited: 28 Feb 2012 14:56
Official URL: http://jap.aip.org/resource/1/japiau/v88/i2/p1129_s1
Related URLs:
Funders: K.A. was supported by the U.S. Department of Energy, Basic Energy Sciences, under Grant No. DEFG02-91ER45439 and by the U.S. Department of Energy through the University of California under Subcontract No. B341494.
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