Simulations of thermal conductance across tilt grain boundaries in graphene

作     者：Peng Wang Bo Gong Qiong Feng Hong-Tao Wang 

作者机构：Institute of Applied Mechanics Zhejiang University 

出 版 物：《Acta Mechanica Sinica》 (力学学报（英文版）)

年 卷 期：2012年第28卷第6期

页      面：1528-1531页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

基　　金：supported by Science Foundation of Chinese University(2011QNA4038) Scientific Research Fund of Zhe-jiang Provincial Education Department(Z200906194) Science and Technology Innovative Research Team of Zhejiang Province(2009R50010) 

主　　题：Graphene Thermal conductivity Grain bound-ary 

摘      要：Non-equilibrium molecular dynamics （MD） method was performed to simulate the thermal transporta- tion process in graphene nanoribbons （GNRs）. A convenient way was conceived to introduce tilt grain boundaries （GBs） into the graphene lattice by repetitive removing C atom rows along certain directions. Comprehensive MD simulations reveal that larger-angle GBs are effective thermal barriers and substantially reduce the average thermal conductivity of GNRs. The GB thermal conductivity is ~ 10 W-m-1 .K-l for a bicrystal GNR with a misorientation of 21.8%, which is -97 % less than that of a prefect GNR with the same size. The total thermal resistance has a monotonic dependence on the den- sity of the 5-7 defects along the GBs. A theoretical model is proposed to capture this relation and resolve the contribu- tions by both the reduction in the phonon mean free path and the defect-induced thermal resistance.