Abstract
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 105 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(sp2)-like and diamond(sp3)-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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