Please use this identifier to cite or link to this item: http://ktisis.cut.ac.cy/handle/10488/1250
Title: Simulations of nanocomposite carbon films
Authors: Kelires, Pantelis C. 
Keywords: Anisotropy
Computer simulation
Covalent bonds
Density (specific gravity)
Diamonds
Elastic moduli
Hardness
Molecular dynamics
Monte Carlo methods
Nanocomposites
Van der Waals forces
Issue Date: 2007
Publisher: Advanced Study Center
Source: Reviews on Advanced Materials Science. Volume 15, Issue 1, September 2007, Pages 69-78
Abstract: The structure, stability, and mechanical properties of composite carbon films containing nanodiamonds and nanotubes are investigated by means of Monte Carlo and Tight-binding Molecular Dynamics simulations. The nanodiamonds are found to be stable in dense tetrahedral amorphous carbon matrices. The resulting composite materials have significantly enhanced elastic moduli compared to the pure amorphous phase, approaching the moduli of diamond. They are superhard, with a high ideal strength. The simulations also shed light into the fracture mechanisms of the material. It is found that fracture in the nanocomposites, under tensile or shear load, occurs inter-grain. For nanotube composites, it is shown that van der Waals forces play a vital role in shaping up the interfacial geometry, producing a curved graphitic wall surrounding the tubes, without covalent bonding between the tube and the matrix. The most stable structures are predicted to have intermediate densities, high anisotropies, and increased elastic moduli compared to pure amorphous carbon films.
URI: http://ktisis.cut.ac.cy/handle/10488/1250
ISSN: 16065131
Rights: © 2007 Advanced Study Center Co. Ltd.
Appears in Collections:Δημοσιεύσεις σε συνέδρια/Conference papers

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