Atomistic aspects of fracture

Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulationmethods including large-scalemolecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g. on the role of bond trapping, dynamic effects, crackmicrostructure interactions and chemical aspects on the fracture toughness and crack propagation patterns in E. Bitzek Department of Materials Science and Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Erlangen, Germany e-mail: [email protected] J. R. Kermode (B) Department of Physics, King’s College London, London WC2R 2LS, United Kingdom e-mail: [email protected] Present Address J. R. Kermode Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom P. Gumbsch Fraunhofer IWM, Wöhlerstraße 11, 79108 Freiburg, Germany P. Gumbsch Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), 76131 Karlsruhe, Germany metals and ceramics. This review focuses on atomistic aspects of fracture in crystalline materials where significant advances have been achieved over the last ten years and provides an outlook on future perspectives for atomistic modelling of fracture.