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

被引：26

作者：

Mohn, Chris E. ^{[1
,2
]}

Kob, Walter ^{[3
]}

机构：

[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway

[2] Univ Oslo, Ctr Mat Sci & Nanotechnol, N-0315 Oslo, Norway

[3] Univ Montpellier 2, CNRS, Lab Colloides Verres & Nanomat, UMR 5587, F-34095 Montpellier, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2009年 / 45卷 / 01期

关键词：

Genetic algorithm; Alloys; Disordered materials; Surfaces; Monte Carlo; Ising model; PREDICTION;

D O I：

10.1016/j.commatsci.2008.03.046

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：111 / 117

页数：7

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