lammps 计算 碳纳米管 石墨烯热导以及力学性质

Graphene-nanotube 3D networks: intriguing thermal and mechanical properties

Journal: Journal of Materials Chemistry

Manuscript ID: Draft

Article Type: Paper

Date Submitted by the Author:

n/a Complete List of Authors: Xu, Lanqing; Xiamen University, Department of Physics

Wei, Ning; Xiamen University, Department of Physics

Zheng, Yongping; Fujian Normal University, School of Physics and

OptoElectronics Technology

Fan, Zheyong; Xiamen University, Department of Physics

Wang, Huiqiong; Xiamen University, Department of Physics

Zheng, Jin-Cheng; Xiamen University, Department of Physics

Journal of Materials Chemistry

Page 1 of 36Journal of Materials Chemistry

Graphene-nanotube 3D networks: intriguing thermal

and mechanical properties

Lanqing Xu a,b, Ning Wei a, Yongping Zheng b, Zheyong Fan a, Hui-Qiong Wang a,c and

Jin-Cheng Zheng*a,d

a Department of Physics, Institute of Theoretical Physics and Astrophysics, Xiamen

University, Xiamen 361005, People’s Republic of China

b School of Physics and OptoElectronics Technology, Fujian Normal University, Fuzhou

350007, People’s Republic of China

c Fujian Key Lab of Semiconductor Materials an

d Applications, Xiamen University, Xiamen

361005, People’s Republic of China

d Fujian Provincial Key Laboratary of Theoretical and Computational Chemistry, Xiamen

University, Xiamen 361005, China.

* corresponding author. Email: jczheng@.

Abstract

Carbon-based nanomaterials have drawn strong interest for potential applications due to their extraordinary stability and unique mechanical, electrical and thermal properties. For the minimization of microelectronics/micromechanics circuits, bridging the low dimensional microscopic structure and mesoscopic modeling is indispensible. Graphene and carbon nanotubes are suggested as ideal ‘building blocks’ for the bottom-up strategy, and recently the integration of both materials has stimulated research interests. In this work we investigated the thermal and mechanical performance in the pillared-graphene--constructed by combining graphene sheets and carbon nanotubes to create a three-dimensional nano network. Reverse nonequilibrium molecular dynamics simulations were carried out to analyze the thermal transport behavior. The obtained thermal conductivities are found to be possibly isotropic in two specific directions or highly anisotropic for certain structure configurations. In the mechanical performance analysis, tensile deformations are loaded along graphene plane and along tube axis. The elongation responses and stress-strain relations are observed to be nearly linear, and the calculated strength, fracture strain and Young’s moduli are lower than the pristine graphene or carbon nanotubes. The alterations in the thermal and mechanical performances are ascribed to the bond conversion on the junctions. Page 2 of 36

Journal of Materials Chemistry