Recent Progress in Molecular Orbital Approach to Alloy Design
A molecular orbital approach to alloy design has recently made great progress. This approach is based on the electronic structure calculations by the DV-Xα molecular orbital method. New PHACOMP and the d-electrons concept have been constructed and applied to alloy design. Recently, nickel-based single crystal superalloys for power generation gas turbine blades and high Cr ferritic steels for turbine rotors have been developed successfully with this approach.
S.-G. Kang and T. Kobayashi
M. Morinaga and H. Yukawa, "Recent Progress in Molecular Orbital Approach to Alloy Design", Materials Science Forum, Vols. 449-452, pp. 37-42, 2004