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.
@article{arxiv.0908.4469,
title = {Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond},
author = {Takeo Hoshi and Toshiaki Iitaka and Maria Fyta},
journal= {arXiv preprint arXiv:0908.4469},
year = {2015}
}
Comments
4 pages 2 figures. A PDF file in better graphics is available at http://www.elses.jp/