Abstract
Atomistic simulation studies of fracture are aimed at addressing both practical problems in materials engineering and providing basic understanding in fundamental issues in the science of solid mechanics. A practical goal is the development of computational tools to predict the fracture toughness of materials as a function of composition, microstructure, temperature, environment, and loading conditions. Such tools would be extremely useful in the engineering development of novel high-strength structural materials by identifying likely candidate formulations and reducing the number of laboratory trials needed for their testing and validation. As basic research, computer simulation of fracture in single crystals has provided new insight into the stability of crack propagation, the phenomenon of lattice trapping, and the origins of brittle and ductile behavior. Simulation studies of polycrystalline and particularly nanocrystalline solids are increasingly important research tools for investigating fracture and deformation mechanisms in these materials. Large scale simulations that are made possible by the increasing computational power available [1,2] can shed new light on phenomena that can now be compared with experimental observations. For recent reviews, see Refs. [3,4].
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Farkas, D., Selinger, R.L.B. (2005). Atomistics of Fracture. In: Yip, S. (eds) Handbook of Materials Modeling. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-3286-8_44
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