Reactive Molecular Dynamics Simulation of the Amorphous Carbon Growth: Effect of the Carbon Triple Bonds
슈퍼관리자
2021-05-21
Reactive Molecular Dynamics Simulation of the Amorphous Carbon Growth: Effect of the Carbon Triple Bonds
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Authors :
Xiaowei Li, Hiroshi Mizuseki, Sung Jin Pai and Kwang-Ryeol Lee
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Journal :
Comp. Mater. Sci.
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Vol :
169
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Page :
109143
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Year :
2019
Abstract
the molecular static calculation using the ReaxFF models, we tailored the vtrip value to −13.34 kcal/mole, and the simulated a-C film has an atomic structure comparable with the existing experimental and theoretical results.
