Integrated Atomistic and Continuum Simulation Studies of Stress-Defect Interactions in Semiconductors

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This project will develop a new class of continuum modeling methods for simulating the coupling of stress and diffusion. Correctly accounting forcoupling between stress and defects is of crucial importance for addressing fundamental engineering questions that are critical for semiconductor process modeling and predicting optoelectronic device reliability. The most efficient methods for modeling both mechanics and diffusion are continuum methodologies. However, the origin of the coupling between stress fields and concentration fields arises due to changes in bonding on atomic scales. This research will incorporate the physics of defects and their diffusion at the atomic scale into continuum descriptions of mechanics and diffusion. To accomplish this, the project will combine investigations of stress-defect interactions using continuum theories with atomistic simulations of analogous systems. The long-term goal of this research is to introduce a scalable computational methodology that incorporates physics deriveddirectly from atomistic models.