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arXiv 0908.4469cond-mat.mtrl-sci
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Large scale simulation of quantum-mechanical molecular dynamics for nano-polycrystalline diamond

Takeo Hoshi, Toshiaki Iitaka, Maria Fyta

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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