Utilization of Computational Materials Design to Improve High Temperature Intermetallics

The quest for advanced materials has renewed interest in documenting relationships between atomistic considerations and macroscopic properties. This effort in computational materials design spans the spectrum from angstroms to millimeters, from physics to materials science to mechanics, from first-principles to design criteria. Establishment of relevant relationships will often run into a gap of existing knowledge at some point of the spectrum. The pull across this gap must often be supplied by requirements from the more macroscopic community. One class of materials that has received much attention through this approach is the high temperature intermetallics. Ductility issues have been explored and some progress has been made. The gap of knowledge appears to be between the atomic scale properties that may be modeled and microstructural and micromechanical mechanisms that are influenced. Defining the gap helps to identify and prioritize key areas of research. The use of computational materials design for structural materials research and development is in its infancy. It is hoped that this discussion will encourage additional systems and problems to be identified and attacked by this approach.