石墨烯的热导率的分子动力学模拟LAMMPS.pdfVIP

Confidential: not for distribution. Submitted to IOP Publishing for peer review 4 January 2011 Strain engineering of thermal conductivity in graphene sheets and nanoribbons: a demonstration of magic flexibility 1 1,2 1 1 Ning Wei , Lanqing Xu , Hui-Qiong Wang and Jin-Cheng Zheng * 1Department of Physics, Institute of Theoretical Physics and Astrophysics, and Fuj ian Key Lab of Semiconductor Materials and Applications, Xiamen University, Xiamen 361005, People’s Republic of China 2School of Physics and OptoElectronics Technology, Fuj ian Normal University, Fuzhou 350007, People’s Republic of China * corresponding author. Email:j czheng@xmu.edu.cn. Abstract Graphene is an outstanding material with ultrahigh thermal conductivity. Its thermal transfer properties under various strains are studied by reverse nonequilibrium molecular dynamics. Based on the unique two-dimensional structure of graphene, the distinctive geometries of graphene sheets and graphene nanoribbons with large flexibility and their intriguing thermal properties are demonstrated under strains. For example, the corrugation under uniaxial compression and helical structure under light torsion, as well as tube-like structure under strong torsion exhibit enormously different thermal conductivity. The important robustness of thermal conductivity is found in the corrugated and helical configurations of graphene nanoribbons. Nevertheless, thermal conductivity of graphene is very sensitive to tensile strain. The relationship among phonon frequency, strain and thermal conductivity are analyzed. A similar trend line of phonon frequency dependence of thermal conductivity is observed for armchair graphene nanoribbon and zigzag graphene nanoribbon. The unique thermal properties of graphene nanoribbons under stra