期刊
MECHANICS OF ADVANCED MATERIALS AND STRUCTURES
卷 22, 期 9, 页码 717-721出版社
TAYLOR & FRANCIS INC
DOI: 10.1080/15376494.2013.839067
关键词
carbon materials; elastic properties; deformation and fracture; density functional theory; high-order elastic constants; van der Waals interactions
类别
资金
- Defense Threat Reduction Agency (DTRA) [BRBAA08-C-2-0130, HDTRA1-13-1-0025]
- DoD [W911NF-12-1-0083]
We investigate the mechanical properties of graphane using first-principles calculations based on density functional theory (DFT) with van der Waals (vdW) interactions in DFT-D2 approach. The mechanical stability of graphane was tested with three deformation modes-armchair, zigzag, and biaxial. We find that it is safe to neglect vdW because it has little effect on the geometry (<0.4%) and the mechanical properties, including ultimate stresses (2%), ultimate strains (8.7%), in-plane stiffness (1%), and Poisson ratio (3%). Our result is helpful to estimate the effect of vdW on the mechanical properties of chemically functionalized graphane systems.
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