標題: Characterizing mechanical properties of graphite using molecular dynamics simulation
作者: Tsai, Jia-Lin
Tu, Jie-Feng
機械工程學系
Department of Mechanical Engineering
關鍵字: Nano materials;Mechanical;Atomic structure
公開日期: 1-一月-2010
摘要: The mechanical properties of graphite in the forms of single graphene layer and graphite flakes (containing several graphene layers) were investigated using molecular dynamics (MD) simulation. The in-plane properties, Young's modulus, Poisson's ratio, and shear modulus, were measured, respectively, by applying axial tensile stress and in-plane shear stress on the simulation box through the modified NPT ensemble. In order to validate the results, the conventional NVT ensemble with the applied uniform strain filed in the simulation box was adopted in the MD simulation. Results indicated that the modified NPT ensemble is capable of characterizing the material properties of atomistic structures with accuracy. In addition, it was found the graphene layers exhibit higher moduli than the graphite flakes: thus, it was suggested that the graphite flakes have to be expanded and exfoliated into numbers of single graphene layers in order to provide better reinforcement effect in nanocomposites. (C) 2009 Elsevier Ltd. All rights reserved.
URI: http://dx.doi.org/10.1016/j.matdes.2009.06.032
http://hdl.handle.net/11536/6110
ISSN: 0261-3069
DOI: 10.1016/j.matdes.2009.06.032
期刊: MATERIALS & DESIGN
Volume: 31
Issue: 1
起始頁: 194
結束頁: 199
顯示於類別:期刊論文


文件中的檔案:

  1. 000270632800024.pdf