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

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

2008-09-09

arxiv.org/abs/0809.1613v1

Physics

Condensed Matter

Materials Science

9 pages, 4 figures, presented on E-MRS Fall Meeting 2007

Scientific paper

10.1016/j.commatsci.2008.03.046

We present a genetic algorithm for the atomistic design and global optimisation of substitutionally disordered bulk materials and surfaces. Premature convergence which hamper conventional genetic algorithms due to problems with synchronisation is avoided using a symmetry adapted crossover. The algorithm outperforms previously reported Monte Carlo and genetic algorithm simulations for finding low energy minima of two simple alloy models without the need for any redesign.

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