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Evolutionary Crystal Structure Prediction as a method for the Discovery of Minerals and Materials (Articolo in rivista)

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Evolutionary Crystal Structure Prediction as a method for the Discovery of Minerals and Materials (Articolo in rivista) (literal)

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Oganov, A.R.; Ma, Y.; Lyakhov, A.O.; Valle, M.; Gatti, C. (2010)
Evolutionary Crystal Structure Prediction as a method for the Discovery of Minerals and Materials
in Reviews in mineralogy and geochemistry; Mineralogical Society of America, Washington (Italia)
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Artem R. Oganov: Department of Geosciences, Department of Physics and Astronomy, and New York Center for Computational Sciences, Stony Brook University, Stony Brook, New York, 11794-2100, U.S.A.; artem.oganov@sunysb.edu Geology Department, Moscow State University, 119992 Moscow, Russia Yanming Ma: National Lab of Superhard Materials, Jilin University, Changchun 130012, P. R. China Andriy O. Lyakhov: Department of Geosciences, Stony Brook University, Stony Brook, New York, 11794-2100, U.S.A. Mario Valle: Data Analysis and Visualization Group, Swiss National Supercomputing Centre (CSCS), Cantonale Galleria 2, 6928 Manno, Switzerland Carlo Gatti: CNR-ISTM, Istituto di Scienze e Tecnologie Molecolari, via Golgi 19, 20133 Milano, Italy (literal)

Titolo

Evolutionary Crystal Structure Prediction as a method for the Discovery of Minerals and Materials (literal)

Abstract

Prediction of stable crystal structures at given pressure-temperature conditions, based only on the knowledge of the chemical composition, is a central problem of condensed matter physics. This extremely challenging problem is often termed crystal structure prediction problem, and recently developed evolutionary algorithm USPEX (Universal Structure Predictor: Evolutionary Xtallography) made an important progress in solving it, enabling efficient and reliable prediction of structures with up to ~40 atoms in the unit cell using ab initio methods. Here we review this methodology, as well as recent progress in analyzing energy landscape of solids (which also helps to analyze results of USPEX runs). We show several recent applications (1) prediction of new high-pressure phases of CaCO3, (2) search for the structure of the polymeric phase of CO2 (phase V), (3) high-pressure phases of oxygen, (4) exploration of possible stable compounds in the Xe-C system at high pressures, (5) exotic high-pressure phases of elements boron and sodium, as well as extension of the method to variable-composition systems. (literal)

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