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Analysis of mechanical and thermal properties of carbon and silicon nanomaterials using a coarse-grained molecular dynamics method
, Article International Journal of Mechanical Sciences ; Volume 187 , December , 2020 ; Ali Madadi, A ; Bajalan, Z ; Nejat Pishkenari, H ; Sharif University of Technology
Elsevier Ltd
2020
Abstract
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...