Molecular dynamics study on the thermal conductivity and mechanical properties of boron doped graphene

被引：92
作者：
Mortazavi, Bohayra [1 ,2 ]
Ahzi, Said [2 ]
机构：
[1] Ctr Rech Publ Henri Tudor, Dept Adv Mat & Struct, L-4002 Esch Sur Alzette, Luxembourg
[2] Univ Strasbourg, CNRS, Inst Mecan Fluides & Solides, F-67000 Strasbourg, France
来源：
SOLID STATE COMMUNICATIONS | 2012年 / 152卷 / 15期
关键词：
Boron doped graphene; Mechanical properties; Thermal conductivity; Molecular dynamics; CARBON NANOTUBES; LAYER GRAPHENE; NITROGEN; ENERGY;
D O I：
10.1016/j.ssc.2012.04.048
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
We investigated the effects of boron atoms substitution on the thermal conductivity and mechanical properties of single-layer graphene using the non-equilibrium molecular dynamics (NEMD) simulations. By performing the uniaxial tension simulations, we observed that substituted boron atoms slightly decrease the elastic modulus and tensile strength of graphene. On the other hand, it was observed that only 0.75% concentration of boron atoms in graphene reduces the thermal conductivity of graphene by more than 60% and leads to vanishing chirality effect. (c) 2012 Elsevier Ltd. All rights reserved.
引用
收藏
页码：1503 / 1507
页数：5
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