期刊
SOLID STATE COMMUNICATIONS
卷 152, 期 15, 页码 1503-1507出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2012.04.048
关键词
Boron doped graphene; Mechanical properties; Thermal conductivity; Molecular dynamics
资金
- FNR of Luxembourg via the AFR [PHD-09-016]
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.
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