An ICME framework to predict ceramic innoculants to discover better alloys for additive manufacturing

Ceramic and intermetallic particle additions to alloys have been known to promote grain nucleation during solidification and to achieve metal matrix composite materials that exhibit hybrid performances of both alloys and ceramics, such as the toughness thermal resilience of ceramics combined with the ductility of alloys. Such material design strategies are historically essential to improving castings, and in modern times have become a fundamental material design mechanism to discover and develop materials for additive manufacturing. Several mechanisms may interact and/or compete during material synthesis to determine the efficacy of the ceramic-alloy combination: interfacial energies and coherencies of the liquid alloy and solid compound determine grain nucleation efficiencies, thermal expansion similarities determine internal stresses and/or defects that form upon solidification and cooling, and more. We present a combined density functional theory - CALPHAD - phase field ICME framework to predict the best ceramic and intermetallic phases to add to alloys to improve material design for additive manufacturing, as well as our results verifying the ability of the framework to predict mechanisms using experiments to synthesize refractory alloys with different additions.