Materials Science Forum, Vol.475-479, 3099-3102, 2005
Alloy design based on molecular orbital method
A molecular orbital approach to alloy design has recently made great progress. Single crystal Ni-based superalloys and high Cr ferritic steels have been developed following this approach. Some perspectives will also be described on the design of heat resistant alloys.
Keywords:molecular orbital method;alloy design;heat resistant alloy;Ni-based superalloy;ferritic steel;impurity element;defect structure;New Phacomp;d-electrons concept