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Friday 26 February 2010, 15:30-16:00
Evolutionary crystal structure prediction as a tool in materials design
- đ¤ Speaker: Gareth Griffiths (University of Cambridge)
- đ Date & Time: Friday 26 February 2010, 15:30 - 16:00
- đ Venue: TCM Seminar Room, Cavendish Laboratory
Abstract
Artem R Oganov et al, J. Phys.: Condens. Matter 20, 064210 (2008)
Ab initio methods allow a more or less straightforward prediction of numerous physical properties of solids, but require the knowledge of their crystal structure. The evolutionary algorithm USPEX , developed by us in 2004-2006, enables reliable prediction of the stable crystal structure without relying on any experimental data. Numerous tests (mostly for systems with up to 28 atoms in the unit cell, and a few tests with up to 128 atoms/cell) showed a success rate of nearly 100%. USPEX has resulted in a number of predictions of hitherto unknown stable structures. We give a short overview of the method, introducing some new developments and results, and discuss a few alternative approaches. The method is illustrated by a test on an 80 atom supercell of MgSiO3 and by the search for new materials with compositions Al13K and Al12C.
Series This talk is part of the TCM Journal Club series.
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