Characterizing mechanical properties of graphite using molecular dynamics simulation

Jia-Lin Tsai*, Jie Feng Tu

*此作品的通信作者

研究成果: Article同行評審

208 引文 斯高帕斯(Scopus)

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.

原文English
頁(從 - 到)194-199
頁數6
期刊Materials and Design
31
發行號1
DOIs
出版狀態Published - 1月 2010

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