A constant tension and constant temperature molecular dynamics simulation method was used in the calculations of the elastic constants of the nanocomposite systems. The nanocomposite systems contain a core of sp3 diamond structure surrounded by an amorphous carbon network. The simulation results show that the elastic properties of nanocomposites of diamond-like carbons are closely related to the size of the sp3 diamond core; the bigger the core, the larger the elastic constants, and the system becomes more anisotropic.
Molecular Dynamics Simulations of Nanocomposite Diamond-Like Carbon
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Gao, GT, Schall, JD, Van Workum, K, Mikulski, PT, & Harrison, JA. "Molecular Dynamics Simulations of Nanocomposite Diamond-Like Carbon." Proceedings of the World Tribology Congress III. World Tribology Congress III, Volume 1. Washington, D.C., USA. September 12–16, 2005. pp. 235-236. ASME. https://doi.org/10.1115/WTC2005-63255
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