Large-scale molecular dynamics studies and scale-briding models for deformation and failure of materials
Hierarchical Methods for Dynamics in Complex Molecular Systems, Forschungszentrum Jülich, 10, 107-114, (2012)
Materials science faces a big challenge due to the different length and time scales that need to be considered. Materials are typically used within dimensions of micrometers to meters and for periods in time ranging from minutes to years. Yet, on a fundamental scale, material behavior is dominated by the electronic structure that is responsible for the interatomic bonding. Processes on the electronic or atomic level occur on length scales of Angstroms and on time scales of femtoseconds or below. Hence, models are needed that bridge the scales from the fundamental physical scales to the engineering scales on which materials are applied. In this contribution illustrative examples are given how such scale-bridging can be accomplished by either largescale molecular dynamics methods that yield important information on critical deformation and failure mechanisms or by quantifying material specific parameters that can be directly used in macroscopic models.
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