Atomic-Scale Hybrid Materials Design for Structural and Other Functionalities

Nature intelligently and adaptably implement hierarchical materials morphology to efficiently meet functional demand (toughness, strength, thermal stability, etc.). There are ample of evidence of materials hybridization at scale in nature materials configured to yield optimal respond to specific functions. For example, the porous materials constructs of varying scale and materials surface texture/characteristics in plants/trees cells are the result of enabling water uptake against gravity by manipulating surface tension in the porous micro channels, as well as structural robustness. We can adapt such creative materials hybridization at scale (atomic to meso) towards optimal materials design for specific functions. In structural materials, hierarchical materials hybridization accounting for defects or porosity would offer optimal and reduced materials usage. Similar thought process goes for other performance functionalities, thermal, electrical, dielectric, etc. The atomic-scale materials hybridization is analogous to pointwise material optimization—arguably the ultimate materials morphology and performance 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, as compared to monolithic materials configuration, examples of atomic scale material hybridization unlocking specific performance, including simultaneous multifunctional response, will be presented.