Tensile properties of ultrathin copper films and their temperature dependence

The molecular dynamics simulations are performed with single-crystal copper thin films under uniaxial tensile loading to investigate temperature effects on the mechanical responses. We found that with increasing sample temperatures, both the maximum stress and the Young's modulus decrease, but the maximal potential energy increases. So, we identified the critical temperature for the transition of deformation mechanism. Then, the deformation was analyzed by examining the variation of the atomic structure of the emerging dislocation. Finally, activation volume and activation free energy of tensile deformation at the maximum stress point of thin Cu film have been calculated for the first time in a temperature range from 293 to 460 K. Thus, the mechanisms of the strange temperature dependence of tensile deformation have been explained. It is found that there exist three temperature regions, which correspond to different thermal activation mechanisms of dislocation motion. When the temperature is above 370 K, the rate-controlling mechanism is dislocation climbing; when below 370 K, the mechanism is mainly characterized by the overcoming of Peierls-Nabarro barrier and a few localized pinnings; and when about 370K, the mechanism is pipe diffusion. (C) 2010 Elsevier B.V. All rights reserved.