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

被引：90
|
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
相关论文
共 50 条
  • [1] Molecular dynamics study on the thermal conductivity and thermal rectification in graphene with geometric variations of doped boron
    Liang, Qi
    Wei, Yuan
    PHYSICA B-CONDENSED MATTER, 2014, 437 : 36 - 40
  • [2] Mechanical properties of graphene oxide: A molecular dynamics study
    Khoei, A. R.
    Khorrami, M. S.
    FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2016, 24 (09) : 594 - 603
  • [3] Investigation of thermal conductivity and mechanical properties in multi-layer of graphene and graphene oxide: a molecular dynamics study
    Salehi, Arman
    Ghaderiazar, Nima
    Rash-Ahmadi, Samrand
    MOLECULAR SIMULATION, 2024, 50 (13) : 954 - 968
  • [4] Enhanced mechanical properties and thermal conductivity of polyimide nanocomposites incorporating individualized boron-doped graphene
    Yu-Mi Ha
    Young Nam Kim
    Young-O Kim
    Chan So
    Jae-Suk Lee
    Jaewoo Kim
    Yong Chae Jung
    Carbon Letters, 2020, 30 : 457 - 464
  • [5] Enhanced mechanical properties and thermal conductivity of polyimide nanocomposites incorporating individualized boron-doped graphene
    Ha, Yu-Mi
    Kim, Young Nam
    Kim, Young-O
    So, Chan
    Lee, Jae-Suk
    Kim, Jaewoo
    Jung, Yong Chae
    CARBON LETTERS, 2020, 30 (04) : 457 - 464
  • [6] Mechanical properties of graphene-CNT van der Waals heterostructures: a molecular dynamics study
    Menon, Vaidehi
    Buldum, Alper
    NANOTECHNOLOGY, 2020, 31 (45)
  • [7] Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study
    Mortazavi, Bohayra
    Cuniberti, Gianaurelio
    Rabczuk, Timon
    COMPUTATIONAL MATERIALS SCIENCE, 2015, 99 : 285 - 289
  • [8] Mechanical property and thermal conductivity of pentadiamond: A comprehensive molecular dynamics study
    Liu, Xuefeng
    Yu, Peng
    Lu, Chun
    COMPUTATIONAL MATERIALS SCIENCE, 2022, 203
  • [9] Molecular dynamics studies of thermal conductivity and mechanical properties of single crystalline α-quartz
    Molaei, Fatemeh
    Siavoshi, Hossein
    SOLID STATE COMMUNICATIONS, 2020, 320 (320)
  • [10] Thermal conductivity enhancement of paraffin by adding boron nitride nanostructures: A molecular dynamics study
    Lin, Changpeng
    Rao, Zhonghao
    APPLIED THERMAL ENGINEERING, 2017, 110 : 1411 - 1419
12345