IEEJ Transactions on Electronics, Information and Systems
Online ISSN : 1348-8155
Print ISSN : 0385-4221
ISSN-L : 0385-4221
<Softcomputing, Learning>
Crystal Structure Search based on Evolutionary Algorithm Combined with First-principles Calculation
Kaoru NakamuraSadao HiguchiToshiharu Ohnuma
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2013 Volume 133 Issue 12 Pages 2291-2296


It should be not too much to say that crystal structure determines the various properties of material. However, crystal structure prediction before synthesis experiment has been the fundamental challenge in the field of materials science. Its difficulty originates in the infinite possibility of the crystal structure, including combinations of atomic positions, lattice constants and chemical composition. Although number of global optimization method has been proposed to overcome this difficulty, it is very recent that we can predict stable crystal structure only from chemical composition, thanks to the sophisticated state of art, evolutionary algorithm. In this paper, we will briefly introduce the application procedure of evolutionary algorithm to the crystal structure search to predict the stable crystal structure. By utilizing evolutionary algorithm combined with first-principles calculation, we successfully obtained crystal structures of high-pressure phase of KNbO3 and SrZnO2. Applicability of present method will be demonstrated by introducing two example cases, and further analysis will be shown to quantify the diversity of population and correlation between generated structures.

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© 2013 by the Institute of Electrical Engineers of Japan
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