Basics of Atomistic, Continuum and Multiscale Methods.- Basic Atomistic Modeling.- Basic Continuum Mechanics.- Atomistic Elasticity: Linking Atoms and Continuum.- Multiscale Modeling and Simulation Methods.- Material Deformation and Failure.- Deformation and Dynamical Failure of Brittle Materials.- Deformation and Fracture of Ductile Materials.- Deformation and Fracture Mechanics of Geometrically Confined Materials.
Part I: Introduction.- Part II: Basics of atomistic, continuum and multi-scale methods: Basic atomistic modeling.- Basic continuum mechanics.- Atomistic elasticity: Linking atoms and continuum.- Multi-scale modeling and simulation methods.- Part III: Material deformation and failure: Deformation and dynamical failure of brittle materials.- Deformation and fracture of ductile materials.- Deformation and fracture mechanics of geometrically confined materials.- References.- Index.
This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.
Makes new molecular modeling techniques available to a wider community of engineers and scientists
Discusses large-scale molecular dynamics modeling applied to fracture and deformation
Covers recent advances in the understanding of atomic-scale mechanisms of brittle fracture and materials deformation
Provides links between classical continuum theories and physics and chemistry related approaches