Design of Advanced Materials?
Event details
| Date | 22.06.2017 |
| Hour | 16:00 › 17:00 |
| Speaker |
Prof. Matthew J. Rosseinsky Department of Chemistry, University of Liverpool, UK |
| Location | |
| Category | Conferences - Seminars |
ChE-602 - Recent Events in Energy seminar series
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. 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 challenging, while “big data” searches for analogues of existing structures in databases cannot identify potentially transformative new structures. Building chemical knowledge into computational tools 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 this study, we have been able to predict ab initio regions of composition space that afford new materials, and then isolate those materials experimentally: this approach promises to expedite the structure with new currently slow experimental realisation of new composites. 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, 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. Design of coherent interfaces between materials with different crystal structures to permit layer-by-layer heterostructure growth is also discussed. (4)
1.M. Dyer et al Science 340, 847, 2013
2.M. Pitcher et al Science 347, 420, 2015
3.M. O’Sullivan et al Nature Chemistry 8, 347, 2016
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. 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 challenging, while “big data” searches for analogues of existing structures in databases cannot identify potentially transformative new structures. Building chemical knowledge into computational tools 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 this study, we have been able to predict ab initio regions of composition space that afford new materials, and then isolate those materials experimentally: this approach promises to expedite the structure with new currently slow experimental realisation of new composites. 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, 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. Design of coherent interfaces between materials with different crystal structures to permit layer-by-layer heterostructure growth is also discussed. (4)
1.M. Dyer et al Science 340, 847, 2013
2.M. Pitcher et al Science 347, 420, 2015
3.M. O’Sullivan et al Nature Chemistry 8, 347, 2016
Practical information
- General public
- Free