Modeling materials degradation in nanostructures: An example of the intersection of computational material science, experimental characterization

Nanoscience is highly interdisciplinary; greater insight into (nanostructured) materials-properties relationships requires the development of multiscale, multiphysics models and comparably advanced experimental design, instruments, and analysis. Such expanding scope of research motivates synergies between the data analytics, experimental and computational communities.


This talk attempts to illustrate the interdisciplinary and collaborative nature of this emerging field of science through several modeling examples on materials degradation in nanostructure. In particular, these include (i) characterizing irradiation induced aging of nanocrystalline materials through the development of "reduced order mesoscale models"; (ii) bridging nanoscale phenomena at interfaces and grain boundaries to meso- and continuum scales for interface-informed design of nanostructured materials; and (iii) directly incorporating experimental characterization methods (Selected Area Electron Diffraction) within atomistic simulations to bridge the gap between the simulation predictions of atomic trajectories and experimentally observable information for quantifying and characterizing radiation damage.