Bottom-up Composites Materials Design for Multifunctionality

By Ajit K Roy


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There are ample of evidence of materials hybridization at scale, even in nature, yields optimal respond to specific functions. In structural materials, hierarchical materials hybridization accounting for defects or porosity would offer optimal performance at reduced materials mass. Similar thought process goes for other performance functionalities, thermal, electrical, dielectric, etc. Materials hybridization, core to composites materials design, offers unprecedented design space for optimizing structural system and product performance. The atomic-scale materials hybridization, analogous to pointwise material optimization, is arguably the ultimate materials morphology optimization goal. Advent of multiscale (atomic to continuum) materials modeling, associated with evolving reliable materials characterization techniques, appears convincingly promising for atomic-scale hybrid materials design and development. Success in integrating the atomic scale materials performance attributes to higher domain (both in temporal and spatial scale) computational tools, such as density functional theory (DFT), Atomistic Molecular Dynamics (MD), tight-binding DFT, mesoscale Monte Carlo, Boltzmann Transport, Molecular Mechanics (MM), etc., shows early promise in this endeavor. In this presentation, examples of atomic scale hybrid material design unlocking specific performance goal, including concurrent multifunctional response, will be presented.

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Researchers should cite this work as follows:

  • Ajit K Roy (2024), "Bottom-up Composites Materials Design for Multifunctionality,"

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Wenbin Yu

Purdue University