日本金属学会誌

J. Japan Inst. Metals, Vol. 60, No. 6 (1996),
pp. 537-546

Development of an Alloy Design Method Based on Molecular DynamicsSimulation and Genetic Algorithm

Yuichi Ikeda

Hitachi Research Laboratory, Hitachi, Ltd., Ibaraki

Abstract:

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)

Keywords:

computer simulation, alloy design, molecular dynamics, nickel-based superalloy, intermetallic compound, Ni3Al, genetic algorithm, gene, molecular evolution


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