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Modelling the behaviour of grain boundaries in polycrystalline metals using macroscopic continuum frameworks demands a multi-scale description of the underlying details of the structure and energy of grain boundaries. The objective in this work is the incorporation of a multi-scale atomistic-to-continuum approach of the initial grain boundary structure and energy into a grain boundary extended crystal...
Grain boundaries play an important role in the mechanical and physical properties of polycrystalline metals. While continuum macroscale simulations are appropriate for modeling grain boundaries in coarse-grained materials, only atomistic simulations provide access to the details of the grain boundary (GB) structure and energy. Hence, a multiscale description is required to capture these GB details...
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