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Sun Research Group
Multiscale Materials Modeling and Computation
Research overview
Our interest lies in modeling and understanding the behavior of materials and structures across vast time-scales (e.g., from femtoseconds to minutes) and length-scales (e.g., from angstroms to meters), and over a variety of operating environments (e.g., subject to chemical or mechanical forces). To this end, we strive to develop high-fidelity physical models, advanced numerical algorithms and high-performance computational codes. Our research areas of expertise and interest include:
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Long-term atomistic modeling and simulation
This work focuses on the development, assessment and application of a novel computational framework (Diffusive Molecular Dynamics, DMD) for the long-term, three-dimensional, deformation-diffusion coupled analysis of mass transport and heat transfer in nanomaterials. Applications include energy storage and conversion (e.g., fuel cells and lithium-ion batteries) and material failure mechanisms (e.g., diffusional creep and hydrogen embrittlement).
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Multiscale and optimal uncertainty quantification
We aim to quantify the model and parameter uncertainties involved in the multiscale modeling of materials. To this end, we develop advanced numerical methods and tools through exploiting the multiscale and hierarchical nature of material behaviors and leveraging all the known information about the uncertainties. Applications include protection materials and aerospace structures in extreme conditions.
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Concurrent goal-oriented materials-by-design
Materials-by-design is essentially a goal-oriented activity, regarding a material as a complex system of interacting subsystems.The purpose of this work is to improve the performance of materials in the applications via optimizing over their components and structures at lower length scales. Applications include protection materials and metamaterials.
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