Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond

Details Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond

2009-08-31

arxiv.org/abs/0908.4469v1

Physics

Condensed Matter

Materials Science

4 pages 2 figures. A PDF file in better graphics is available at http://www.elses.jp/

Scientific paper

Quantum-mechanical molecular-dynamics simulations are carried out to explore possible precursor states of nano-polycrystalline diamond, a novel ultra-hard material produced directly from graphite. Large-scale simulation with 10^5 atoms is realized by using the ' order-N' simulation code 'ELSES' (http://www.elses.jp). The simulation starts with a diamond structure that contains initial structural defects and results in a mixture of graphite(sp^2)-like and diamond(sp^3)-like regions as nano-meter-scale domains. We speculate that the domains are metastable and are possible candidates of the precursor structures.

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