Computationally driven materials discovery

1^st April 2019, 11:00 Ground floor boardroom, MIF
Chris Collins
Chemistry

Abstract

In the previous seminar by Dr D. Antypov, we discussed the general concepts of energy calculations and crystal structure prediction (CSP). In this session are to discuss how CSP is used in practice in the search for new inorganic materials. We present how the use of ‘probe’ structures accelerates the experimental exploration of composition space. A probe structure is a hypothetical crystal structure for a given composition, it need not be the ground state. However, it needs to be complex enough that it can contain enough co-ordination chemistry to produce an energy which is representative of potential single phases. When probe structures are generated across a range of compositions we can then construct the convex hull, and look for minima – regions of compositional space in which new compounds are likely to be found. We will discuss the methods for creating probe structures. The development of a method is split into two streams: how can we best represent crystal structures in a computer? And how can we search through the possible configuration space? We will then present our latest codes developed for probe structure prediction (Monte Carlo – Extended Module Materials Assembly (MC-EMMA[1]) and the Flexible Unit Structure Engine (FUSE[2]), along with example phase fields computed using them and show how probe structure generation for composition prediction is a powerful, predictive tool to accelerate the discovery of materials.
1. C. Collins, M. S. Dyer, M. J. Pitcher, G. F. S. Whitehead, M. Zanella, P. Mandal, J. B. Claridge, G. R. Darling and M. J. Rosseinsky, Nature, 2017, 546, 280-284.
2. C. Collins, G. R. Darling and M. J. Rosseinsky, Faraday Discussions, 2018, 211, 117-131.