An Electronic Approach to Materials Design

A molecular orbital approach to materials design has recently made great progress. This approach is based onthe electronic structure calculations by the DV-Xα cluster method. In this paper recent progress in this approachis reviewed. In particular, it is stressed that New PHACOMP approach is useful for predicting the formation oftopologically close-packed (TCP) phases (e.g., σ phase andμ phase ) in nickel based superalloys. Compared to thecurrent PHACOMP, New PHACOMP provides a better tool for designing those alloys which are free from such TCPprecipitates at service temperatures. In addition, the d-electrons concept is shown for alloy design and development.