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Computational challenges of coarse-grained atomistics by the quasicontinuum method

Jeffrey Amelang (Caltech), Gabriela Venturini (Caltech), Dennis Kochmann (Califonia Institute of Techn.)

From Atomistics to Reality: Spanning Scales in Simulations and Experiments Symposium A

Tue 9:00 - 10:30

CIT 165

Understanding the complex mechanical response of crystalline solids requires a scale-bridging investigation of the various microstructural mechanisms from the atomistic scale all the way up to the macroscale, from point defects to the intricate dislocation network to the grain structure of polycrystals. The quasicontinuum (QC) method was introduced to overcome the limitations of classical atomistic modeling in terms of simulation time and space, by employing a combination of a full atomistic resolution in regions of high interest and an approximate continuum representation in smoothly deforming domains. The entire model is solely based on interatomic potentials. Our recent work has resulted in a meshfree QC formulation that promises to allow for advanced model adaption for defect-tracking mesoscale simulations of full atomistic detail in the vicinity of defects. However, advancing current modeling capabilities to powerful 3-D simulations at technologically and scientifically relevant length scales requires more than pure modeling efforts: it necessitates a handshake of mechanics and computational science. In this contribution, we will report recent progress on establishing a new QC code that is not only novel in its meshless formulation and the resulting scope of applicability but which is also novel from a code architecture viewpoint, aiming to make ideal use of presently available massively-parallel computing resources. We will discuss the essential computational challenges and progress made towards a most powerful code architecture for next-generation materials simulations.