Hitachi Research Laboratory, Hitachi, Ltd., Ibaraki
A new alloy design method was developed by combining molecular dynamics simulation and genetic algorithm. For multi components superalloys, it was impossible to optimize alloy composition using a conventional molecular dynamics simulation because of its huge computational demands. An optimization of composition under a given design rule becomes possible using the proposed method. We designed a Ni-based heat resistant superalloy which consists of Ni, Al, Cr, Mo and Ta. The obtained alloy composition and atom fraction in sublattice of the γ′ phase are in good agreements with experiments for the TMS-63 alloy. Furthermore the obtained lattice misfit was 0.42% at 1273 K and was much smaller than the experimentally measured misfits for most superalloys.
(Received September 26, 1996)
computer simulation, alloy design, molecular dynamics, nickel-based superalloy, intermetallic compound, Ni3Al, genetic algorithm, gene, molecular evolution
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