Modeling complex properties of material interfaces: from quantum and atomic to macroscopic scales

Project: Research project

Project Details


This research will advance a computational method that starts at atomic and quantum-mechanical level, and bridges the significant gap between atomistic models and macroscopic properties by deriving a reduced model that only involves the degrees of freedom near the material interfaces. This ultimately permits the study of collective properties of materials on much larger scales based on first principle. Results of the research will be incorporated into graduate courses and undergraduate summer research programs.

Material properties are mostly determined by the underlying micro-structures. Geometric interfaces, such as grain boundaries and precipitates, represent some of the most interesting and important material structures. The goal of this project is to develop highly accurate computational tools for simulating and understanding the roles of interfaces in material properties. The advent of modern computing capability has changed the qualitative nature of much of the material modeling effort. In particular, computer models that rely on atomic scale interactions have emerged as a popular approach. In most cases, however, direct atomistic simulations are still limited to small systems with simple geometry, and they are unable to deal with the realities of the systems that they are supposed to describe. With an appropriate mathematical reduction method, this research will enable large-scale material simulations while still retaining the accuracy of atomic and electronic level descriptions.

Effective start/end date9/1/158/31/18


  • National Science Foundation: $215,000.00


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