Multiscale Modeling of Armor Ceramics: Focus on AlON

摘要

The computational modeling linkage from the atomistic to the continuum scales of homogeneous and discrete deformation mechanisms (twinning, cleavage, micro-cracking, stacking faults, et cetera), nano- and microstructure and defects, to dynamic failure processes in brittle materials should provide pathways to designing improved mechanical performance through controlled processing. This report will review results from an internal multiscale computational program in first-principles design of armor ceramics, with a focus on an optically transparent armor ceramic, polycrystalline (approximatley 200 micro grain size) aluminum oxynitride (AlON) spinel, that uses a multiscale modeling approach, and will overview the special computational challenges that are required for linking the vast spatiotemporal scales from the quantum to the continuum. The GRAND CHALLENGE is to be able to design materials atom by atom and to predict performance.