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Analysis of mechanical and thermal properties of carbon and silicon nanomaterials using a coarse-grained molecular dynamics method

Mohammadi, K ; Sharif University of Technology | 2020

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  1. Type of Document: Article
  2. DOI: 10.1016/j.ijmecsci.2020.106112
  3. Publisher: Elsevier Ltd , 2020
  4. Abstract:
  5. The main concern in Molecular Dynamics (MD) simulations is the computational cost, and coarse-graining methods accelerate simulations by reducing the degrees of freedom in the system. Yet, the utilization of these methods should be carefully followed. In this paper, we presented an energy-based coarse-graining method for Tersoff and Stillinger-Weber potential functions. The presented coarse-graining method is based on the domain mapping and modification of potential function. The focus of this paper is on Carbon and Silicon materials; however, this method can be applied to model other materials for which Tersoff and Stillinger-Weber potentials are defined. This method has been validated by demonstrating the consistency of mechanical properties between all-atom and CG models in different case studies. According to the conducted simulations, the precision of the proposed CG technique in the modeling of the bulk behavior is near 100% while it yields completely reasonable results for other simulation setups. © 2020 Elsevier Ltd
  6. Keywords:
  7. Carbon and silicon nanostructures ; Coarse-graining ; Stillinger-Weber potential ; Tersoff potential ; Carbon ; Computational chemistry ; Degrees of freedom (mechanics) ; Silicon ; Coarse-grained molecular dynamics ; Coarse-graining method ; Computational costs ; Mechanical and thermal properties ; Molecular dynamics simulations ; Potential function ; Silicon materials ; Stillinger-Weber potentials ; Molecular dynamics
  8. Source: International Journal of Mechanical Sciences ; Volume 187 , December , 2020
  9. URL: https://www.sciencedirect.com/science/article/abs/pii/S0020740320326461