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A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials
Journal article   Peer reviewed

A genetic algorithm for the atomistic design and global optimisation of substitutionally disordered materials

Chris E. Mohn and Walter Kob
Computational Materials Science, Vol.45, pp.111-117
2008

Abstract

Genetic algorithm Alloys Disordered materials Surfaces Monte Carlo Ising model PACS classification codes: 61.43.-j; 02.50.Ga; 02.50.Ng; 61.66.Dk; 61.66.Fn; 61.72.Bb; 6172.uj
We present a genetic algorithm for the atomistic design and globaloptimisation of substitutionally disordered bulk materials and surfaces.Premature convergence which hamper conventional genetic algorithms due toproblems with synchronisation is avoided using a symmetry adapted crossover.The algorithm outperforms previously reported Monte Carlo and genetic algorithmsimulations for finding low energy minima of two simple alloy models withoutthe need for any redesign.
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