Atomistic Aspects of Crack Propagation in Brittle Materials: Multimillion Atom Molecular Dynamics Simulations

• DOI: 10.1146/annurev.matsci.32.111201.142017
• Publication Date: 2002-07-28T23:12:45Z
• Authors: Cindy L. Rountree; Rajiv K. Kalia; Elefterios Lidorikis; Aiichiro Nakano; Laurent Van Brutzel; Priya Vashishta
• Keywords: Brittleness; Multiscale Modeling; Microscale chemistry

▪ Abstract Atomistic aspects of dynamic fracture in a variety brittle crystalline, amorphous, nanophase, and nanocomposite materials are reviewed. Molecular dynamics (MD) simulations, ranging from million to 1.5 billion atoms, performed on massively parallel computers using highly efficient multiresolution algorithms. These simulations shed new light (a) branching, deflection, arrest cracks; (b) growth nanoscale pores ahead the crack how coalesce with cause fracture; (c) influence these mechanisms morphology surfaces. Recent advances novel multiscale simulation schemes combining quantum mechanical, molecular dynamics, finite-element approaches use hybrid study propagation also discussed.