Earl L. Muetterties Memorial Lecture: Design of Advanced Materials?
Seminar | April 7 | 4-5 p.m. | Pitzer Auditorium, 120 Latimer Hall
The development of advanced materials will increasingly rely on our ability to assemble complex compositions in an ordered and predictable manner to generate enhanced properties. There is thus considerable interest in building our capability for materials design. It is attractive to harness the ever-increasing power of computation in the search for new materials. The scale and nature of the problem make brute force de novo approaches to structure prediction challenging, while big data searches for analogues of existing structures in databases cannot identify potentially transformative new structures. Building chemical knowledge into the computational tools that are used together with experiment offers a different and complementary approach. I will present an example of crystal chemically-informed computationally-enabled identification of a new solid oxide fuel cell cathode (1). By accelerating the structure prediction tools used in that study, we have recently been able to predict ab initio the regions of composition space that afford new materials, and then subsequently isolate those materials experimentally: this approach promises to expedite the currently slow experimental realisation of new compositions with new structures in materials discovery, and thus open up new scientific opportunity.
This integrated approach has recently allowed us to combine permanent magnetism and electrical polarisation in a single phase material above room temperature (2), a major challenge in materials synthesis because of the competing electronic structure requirements of these two ground states. As a counterpoint, which I will expand on in the second lecture, we have recently used a non-computational multiple length scale symmetry control strategy to switch both of these long-range orders in a magnetoelectric multiferroic at room temperature (3). This emphasises the enduring importance of developing the crystal chemical understanding that drives classical approaches to materials design.
The control of interfaces between materials is even more challenging than design of the materials themselves. I will describe how we have combined computation with crystal chemistry to identify then prepare coherent interfaces between materials with different crystal structures. (4)
(1) M.S. Dyer et al., Science 340, 847, 2013
(2) M.J. Pitcher et al., Science 347, 420, 2015
(3) P. Mandal et al., Nature 525, 363, 2015
(4) M. OSullivan et al., Nature Chemistry 8, 347, 2016
Light refreshments will be served at 3:50pm in The Coffee Lab