Recent Progress in Molecular Orbital Approach to Alloy Design

Abstract:

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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.

Info:

Periodical:

Materials Science Forum (Volumes 449-452)

Edited by:

S.-G. Kang and T. Kobayashi

Pages:

37-42

DOI:

10.4028/www.scientific.net/MSF.449-452.37

Citation:

M. Morinaga and H. Yukawa, "Recent Progress in Molecular Orbital Approach to Alloy Design", Materials Science Forum, Vols. 449-452, pp. 37-42, 2004

Online since:

March 2004

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Price:

$35.00

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