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Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science by Mark F. Horstemeyer

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4.4 MODELING DISCRETE DISLOCATIONS

DD is a relatively recent development in computational materials science which aims at explicitly modeling the behavior of dislocations systems under applied loads. Although the basic idea of DD dates back to the 1960s [15], the first numerical implementation was developed in the 1990s [16–23]. The DD framework accounts for all the kinematics and kinetics of dislocation motion and interactions including the geometrical attributes and short-range interactions of dislocations. Besides the fundamental aspects of the dislocation theory, DD relies on a set of dislocation properties and dislocation reaction rules that are derived either from experiments or from molecular dynamics (MD) simulations. For example, dislocation mobility is a critical property that determines the fidelity of the DD simulation. Although rough estimates are usually obtained from experiments, MD simulations can provide an alternative approach for estimating the mobility of specific materials and conditions. As will be shown later, mobility estimations based on MD results provide a good example of hierarchal multiscale modeling where information extracted from a finer scale is upscaled into the next scale.

Generally, the simulation box in DD is a representative volume element (RVE) of a larger specimen, although it could also represent a stand-alone microsized component. The size of the simulation cell is typically on the order of a few micrometers, and the typical simulated time ...

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