Crystal Defects Description: Towards a Discrete-to-Continuum Crossover
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The mechanical behavior of crystalline materials is driven by different processes that occur over a wide range of length scales. At the angstrom scale, the interactions and atomic configurations of crystal defects control the elastic and plastic responses. Molecular dynamics/statics and Ab initio approaches are well adapted simulation approaches. To investigate the mechanical behavior of materials at a larger,microscopic, scale, continuous approaches are required. However, they are not suitable at the atomic scale. On the opposite, atomistic methods are not applicable at the microscopic scale. This work proposes a multi-scale approach through the crossing of atomistic and continuous approaches. The objective is to transfer properties (Burgers vector, energy, mobility...) of crystal defects (dislocations, grain/phase boundaries...) from the atomistic to the continuous scale.The method is based on a crossover between atomistic methods and a dislocation/disclination field mechanics model [1] developed to simulate the core structure of crystal defects. References: [1] C. Fressengeas, V. Taupin, L. Capolungo. An elasto-plastic theory of dislocation and disclination fields. Int. J. Solids Structures, 48, 3499, 2011.
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