Recent Progress in Molecular Orbital Approach to Alloy Design

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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.

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Materials Science Forum (Volumes 449-452)

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37-42

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March 2004

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© 2004 Trans Tech Publications Ltd. All Rights Reserved

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