Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 12: Computational Materials Modelling - Mechanical Properties

MM 12.8: Vortrag

Montag, 11. März 2013, 17:30–17:45, H24

Extended Modules Material Assembly — •Matthew S Dyer, Christopher Collins, Darren Hodgeman, Philip Chater, Antoine Demont, Simon Romani, Ruth Sayers, Michael F Thomas, John B Claridge, George R Darling, and Matthew J Rosseinsky — University of Liverpool, Liverpool, UK

Computational approaches have a growing influence on the search for new materials. However, potential functional materials with complex structures still pose the problem of an excessive number of permutations needing consideration and screening. Here we present the Extended Modules Material Assembly (EMMA) method to address this issue. EMMA constructs a set of structures based on layered building blocks, combined using predefined rules.

In the present study, we investigate layered perovskite oxides within the Y-Ba-Ca-Fe-Cu-O phase diagram. A new material was identified, synthesised, and its structure determined using a combination of the EMMA method and experimental diffraction methods. This complex structure has 6 elements in 20 distinct sites, and a longest lattice constant of 61 Å. We have shown experimentally that the new material is a functional cathode for solid oxide fuel cells.

Many functional materials, even those with complicated structures, can be described as a periodic combination of constituent layers. The EMMA method is particularly well suited to these materials, where brute force approaches cannot be used and chemical knowledge needs to be used to guide structural searches. It is a pragmatic, practical method aiding the discovery of new functional materials.