The elastic properties of ZnO nanofilms with different film thickness, surface orientations and loading directions are investigated by using molecular mechanics (MM) method. The size dependence of elastic properties is relevant to both the film surface crystallographic orientation and loading direction. Both atomic structure analysis and energy calculation are employed to identify the mechanisms of the size-dependent elastic properties, under different loading directions and surface orientations. Upon small axial deformation, the relationship between intralayer and interlayer bond length variation and film elastic stiffness is established; it is found that the atomic layers with larger bond length variation have higher elastic stiffness. The strain energies of atomic layers of ZnO nanofilm and bulk are decoupled, from which the stiffness of film surface, intralayers, and interlayers are derived and compared with their bulk counterparts. The surface stiffness is found to be much lower than that of the interior layers and bulk counterpart, and with the decrease of film thickness, the residual tension-stiffened interior atomic layers are the main contributions of the increased elastic modulus of ZnO nanofilms.
This work is supported in part by NSF CMS-0407743, CMMI-0643726, and in part by Columbia University Academic Quality Fund ‘‘Columbia Nanomechanics Research Center’’.
- Elastic property
- Molecular mechanics
- Size effect