Place: Materials Discovery by Scale‐Bridging High‐Throughput Experimentation and Modelling Workshop, Ruhr-Universität Bochum, Bochum, Germany
Alessandro De Vita, Department of Materials and Molecular Modelling, King's College London, London, United Kingdom
Modelling the catastrophic brittle failure of a crystalline silicon component, a rock specimen, or an advanced ceramic interface at the atomic scale is a challenging, intrinsically multiscale problem which requires a non‐uniform‐precision approach. Failure generally occurs as a response to stress concentration, determined by the large scale geometry of the crack tip region, which alters the free energy landscape associated with the chemical processes occurring at the advancing crack tip. In turn, catastrophic or stress‐corrosive bond¬breaking events drive the dynamical evolution of the stress tensor field. The resulting chemo‐mechanical coupling produces a rich variety of phenomena, such as fracture propagation instabilities, chemical fracturing induced by hydrogen segregation, and cleavage surface patterning.
Supporting information:Materials Day_de Vita.pdf