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KR: Fachgruppe Kristallographie

KR 1: Poster

KR 1.3: Poster

Wednesday, March 9, 2016, 18:00–20:00, Poster E

Theoretical Exploration of Phase Diagrams using Monte-Carlo Site Swapping — •Kathryn Bradley, Matthew Dyer, John Claridge, George Darling, and Matthew Rosseinsky — Department of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, United Kingdom

A method has been developed for investigating the phase diagrams of structures with similar structural motifs, using a combination of structural prediction, forcefield calculations and density functional theory (DFT). Li3PO4 and Li4SiO4 can be described in terms of close-packed oxide lattices with cations present in the interstitial sites. It is therefore possible to generate a superlattice with a mixed composition. The structure is first evaluated using forcefield optimisation with Monte-Carlo site swapping, and the stability of the suggested composition is then assessed using DFT energies. This new approach will help with the exploration of phase diagrams to assist in the field of materials discovery.