Comparison between atomistic and continuum-mechanics modelling of grain-boundary fracture

F. Cleri, S.R. Phillpot, D. Wolf

Research output: Contribution to conferencePaper


We use the Peierls-Nabarro continuum mechanics model of dislocation nucleation, modified according to the results of atomistic simulations, to interpret the experimental results of fracture response in symmetric-tilt grain boundaries in Cu. We then directly perform Molecular Dynamics simulations of fracture propagation and dislocation emission from a microcrack placed in the interface plane of the symmetric-tilt (221)(221) grain boundary in fcc Cu. Direction-dependent fracture response is observed in agreement with experiments, namely the microcrack advancing by brittle fracture along the [114̄] direction and being blunted by dislocation emission along the opposite [1̄1̄4] direction. Moreover, we are able to quantify important differences with respect to the continuum model due to the shielding of the stress field at the crack-tip and to the presence of the excess stress at the interface.
Original languageEnglish
Publication statusPublished - 1997
Externally publishedYes
EventProceedings of the 1997 MRS Fall Meeting - , Unknown
Duration: 1 Jan 1997 → …


ConferenceProceedings of the 1997 MRS Fall Meeting
Period1/1/97 → …


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials

Cite this

Cleri, F., Phillpot, S. R., & Wolf, D. (1997). Comparison between atomistic and continuum-mechanics modelling of grain-boundary fracture. Paper presented at Proceedings of the 1997 MRS Fall Meeting, Unknown.