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Prediction and Calculation of Crystal Structures pp 223–256Cite as

Crystal Structure Prediction and Its Application in Earth and Materials Sciences

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Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 345))

Abstract

Evolutionary algorithms, based on physically motivated forms of variation operators and local optimization, proved to be a powerful approach in determining the crystal structure of materials. This review summarized the recent progress of the USPEX method as a tool for crystal structure prediction. In particular, we highlight the methodology in (1) prediction of molecular crystal structures and (2) variable-composition structure predictions, and their applications to a series of systems, including Mg(BH4)2, Xe-O, Mg-O compounds, etc. We demonstrate that this method has a wide field of applications in both computational materials design and studies of matter at extreme conditions.

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Notes

  1. 1.

    Two extended formulations of this problem include simultaneous searches for stable chemical compositions and structures in multicomponent systems, and finding the structures (and compositions) that possess required physical properties.

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Acknowledgments

Calculations were performed at the supercomputer of the Center for Functional Nanomaterials, Brookhaven National Laboratory. We gratefully acknowledge funding from DARPA (Grants No. W31P4Q1210008 and No. W31P4Q1310005), NSF (No. EAR-1114313 and No. DMR-1231586), the AFOSR (No. FA9550-13-C-0037), CRDF Global (No. UKE2-7034-KV-11), and Government of the Russian Federation (No. 14.A12.31.0003). X.F.Z thanks National Science Foundation of China (Grant No. 11174152).

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Authors and Affiliations

  1. Department of Geosciences, Center for Materials by Design, Institute for Advanced Computational Science, SUNY Stony Brook, New York, NY, 11794-2100, USA

    Qiang Zhu, Artem R. Oganov & Xiang-Feng Zhou

  2. Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region, 141700, Russia

    Artem R. Oganov

  3. School of Materials Science, Northwestern Polytechnical University, Xi’an, 710072, China

    Artem R. Oganov

  4. School of Physics, Nankai University, Tianjin, 300071, China

    Xiang-Feng Zhou

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  1. Qiang Zhu
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  2. Artem R. Oganov
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Correspondence to Artem R. Oganov .

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Editors and Affiliations

  1. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, USA

    Sule Atahan-Evrenk

  2. Dept. of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts, USA

    Alan Aspuru-Guzik

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Zhu, Q., Oganov, A.R., Zhou, XF. (2014). Crystal Structure Prediction and Its Application in Earth and Materials Sciences. In: Atahan-Evrenk, S., Aspuru-Guzik, A. (eds) Prediction and Calculation of Crystal Structures. Topics in Current Chemistry, vol 345. Springer, Cham. https://doi.org/10.1007/128_2013_508

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