Title: Effect of equilateral triangle vacancy defect on the thermal conductivity and thermal rectification of graphene: a molecular dynamics study

Authors: Xialong Li; Ping Yang

Addresses: Laboratory of Advanced Design, Manufacturing and Reliability for MEMS/NEMS/ODES, School of Mechanical Engineering, Jiangsu University, Zhenjiang 212013, China ' Institute of Integrated Design and Manufacturing for Modern Equipment, Jiangsu University, Zhenjiang 212013, China

Abstract: Using classical non-equilibrium molecular dynamics simulations (NEMD), thermal rectification of armchair graphene affected by vacancy defect is investigated. Equilateral triangle vacancy defect is observed on the thermal rectification and the thermal conductivity of armchair grapheme in this paper. We find that thermal conductivities for armchair graphene affected by vacancy defect in both directions decrease with increasing temperature. Besides, thermal rectification of the armchair graphene also decreases with increasing temperature.

Keywords: armchair graphene; thermal conductivity; thermal rectification; vacancy defect; molecular dynamics; simulation; temperature.

DOI: 10.1504/IJMSI.2013.055110

International Journal of Materials and Structural Integrity, 2013 Vol.7 No.1/2/3, pp.131 - 138

Available online: 16 Jul 2013 *

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