Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 12: Poster session I

MM 12.12: Poster

Montag, 1. April 2019, 19:15–20:45, Poster C

Beyond the typical use of symmetry in Crystal structure prediction — •James Darby — TCM, Cavendish lab, University of Cambridge, UK

First-principles crystal structure prediction (CSP) is a well established technique which is routinely used to predict crystal structure in a diverse range of systems such as periodic solids, interfaces, encapsulated nanowires etc. However, one downside of CSP is that the number of minima in the potential energy surface scales exponentially with system size. As such, it rapidly becomes computationally unfeasible to search for more complex structures with larger unit cells. Here we discuss how going beyond the normal use of symmetry in CSP can be used to overcome this difficulty and work with more complex systems. In particular we focus on the generation of symmetric trial structures and how the distribution of these can lead to very biased searching if not done carefully. Results from structure searching using a modified version of the ab initio random search technique, and the CASTEP density functional theory code, will also be presented. In particular Magnesium Sulfide compounds will be discussed with reference to their use as anode materials in Magnesium ion batteries.