Quantized prediction of coefficients of thermal expansion of 3-D CNT- Graphene junctioned carbon nanostructures

S Sihn and AK Roy and BL Farmer, COMPOSITES SCIENCE AND TECHNOLOGY, 166, 46-53 (2018).

DOI: 10.1016/j.compscitech.2018.01.005

A computational finite element analysis based on a structural molecular mechanics approach was conducted to predict effective coefficients of thermal expansion (CTE) of a novel three-dimensional carbon nanostructure, pillared graphene structure (PGS), which is constituted with several graphene sheets and single-walled carbon nanotubes. Four sets of representative unitcell models were developed atomistically having different geometric parameters of pillar length and inter-pillar distance in the PGS. Periodic boundary conditions were applied to periodic unitcell geometries to yield consistent results. Parametric study shows that both pillar length and inter-pillar distance significantly affect the effective in-plane and through-thickness CTEs. The PGS with smaller inter-pillar distance and larger pillar length yields higher in-plane CTEs, while that with larger inter-pillar distance and smaller pillar length yields higher through-thickness CTE. The calculation yields negative through-thickness CTE at low temperatures (T < 100 K) for all sets of PGSs, which is associated with the curvature at the junction. (C) 2018 Elsevier Ltd. All rights reserved.

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