A Molecular Dynamics Simulation of Fracture in Nanocrystalline Copper

作者:Pei Linqing; Lu Cheng*; Tieu Kiet; Zhu Hongtao; Zhao Xing; Cheng Kuiyu; Zhang Liang
来源:Journal of Nano Research, 2013, 25: 188-194.
DOI:10.4028/www.scientific.net/JNanoR.25.188

摘要

A large-scale molecular dynamics simulation was used to investigate the propagation of cracks in three dimensional samples of nanocrystalline copper, with average grain sizes ranging from 5.34 to 14.8 nm and temperatures ranging from 1K to 500 K. It was shown that intragranular fracture can proceed inside the grain at low temperature, and plastic deformation around the tip of the crack is accommodated by dislocation nucleation/emission; indeed, both fully extended dislocation and deformation twinning were visible around the tip of the crack during fracture. In addition, due to a higher concentration of stress in front of the crack at a relative lower temperature, it was found that twinning deformation is easier to nucleate from the tip of the crack. These results also showed that the decreasing grain size below a critical value exhibits a reverse Hall-Petch relationship due to the enhancing grain boundary mediation, and high temperature is better for propagating ductile cracks.

  • 出版日期2013