Wednesday, 12 July 2017

Advanced Resource Efficiency Centre (AREC) Showcase in the European Parliament

On 27th June 2017, the AREC team, led by Professor Lenny Koh, showcased its research and impact at the ‘Pathways to Global Policy, Industry and Societal Impact on Resource Efficiency and Sustainability’ event at the European Parliament, Brussels.

The event was hosted by John Procter, MEP for Yorkshire and Humber, through the White Rose Brussels group ( and attended by policy makers, industry representatives and academics. The main aims of the event were to present the impact of AREC’s research and develop potential future connections to further extend AREC’s impact reach.

The event included a panel discussion from Professor Lenny Koh, Professor Panos Ketikidis (Vice Principal: Research and Innovation, International Faculty of the University of Sheffield in Thessaloniki, Greece), Jay Sterling Gregg (European Energy Research Alliance, representing “e3s”, Brussels, Belgium), Philippe Micheaux Naudet (Association of Cities and Regions for Sustainable Resource Management – ACR, Brussels, Belgium) and Maria Rincon-Lievana (Policy Officer – Circular Economy Action Plan, DG Environment, Brussels Belgium).

Professor Koh presented the SCEnATi (Supply Chain Environmental Analysis) tool to the group of industry specialists and academics. The SCEnATi tool is used within the FMD group to produce comparative hybrid life cycle assessments of functional materials and devices.

Professor Koh commented “Being resource efficient and sustainable should be embedded as a new norm in every supply chain, every business and every organisation whether these are public, private or third sectors. Policies that support this goal, industry practices that promote such implementation, technologies/tools that enable this achievement, and research and innovation that underpin the delivery of this new norm would lead to positive societal, economic and environmental impact”.

For further information on the SCEnATi tool please contact: Lucy Smith,

Thursday, 6 July 2017

Full Tilt - Why it Matters in Matter

"Tilting" in perovskites is all about the subtle arrangements of atoms in materials, which is inherently related to the properties of materials, such as capacitors and piezoelectrics. Tilt is also something we can control, by doping a material with another type of atom. By controlling tilt, we can design novel materials.
I am not a materials scientist by training, but a computational chemist with a background in simulations of water, peptides, and using machine learning. So I don't think of atomic structures are rigid arrangements of atoms, but being dynamic. So I see perovskites not as neat octahedral units of B site atoms surrounded by oxygen atoms (or whatever the X site atom happens to be). In reality these octahedral units are irregular, and fluctuating, especially at ambient conditions and when heated. But if you only consider X-ray diffraction determined crystal structures, you may be led into thinking the opposite.

So what do we mean by "tilt"?

Tilt means that the octahedral units that we have defined, are aligned in a manner that means the octahedral units either do, or do not, superimpose upon their neighbours. This tilt is classically defined by Glazer (using a frustrating description of rotation if you prefer Euler angles!), and from which we get different crystal structure classifications that differ by the manner the octahedral units tilt and overlap.

In the material calcium titanate, all the A site atoms are barium, the B site titanium, and X sites are oxygen. At high temperatures calcium titanate exhibits no tilt. It's cubic. But when we start to dope the material on the A site, with larger or smaller ions, such as barium, we begin to distort the structure. Or if we cool the material down, tilting emerges.

AA3B4X12 perovskite structure showing the octahedral environment of the B cation

Distorting the material has a knock on effect on the ions in the material. The titanium now no longer sits in an isotropic (so a fully symmetric and even) electrostatic field created by the oxygen atoms about it. This means the titanium atoms get shifted. The same happens with the calcium ions too.

It's this combination of distortion that generates a dipole moment - a displacement of electrostatic charge in a particular direction within the crystal structure.

So what is the challenge in materials science?

Exploring how we can dope materials, and manipulate this tilting, in a targeted manner, relies on experiment and theory working in tandem. X-ray diffraction defined structures do not show the oscillations but use structure factors to account for thermal scattering that induces oscillations of the atomic positions. From Transmission Electron Microscopy (TEM) we can generate diffraction patterns which can show this oscillation of structure. And from theory, via simulations of atoms via Molecular Dynamics, we can assess the degree of tilting (not defined by Glazer), and begin to predict TEM diffraction patterns.

The hope then is that a combination of techniques, both experimental and theoretical, can reveal further insight into the complex relationship of atomic structure and materials properties.

 Atomic resolution image of 2D halide perovskite CsPbBr 3 . (a) Structure model of cubic CsPbBr 3 perovskite unit cell. Cs (green) occupies the corner A-site while Pb (gray) occupies the body-center Bsite , and Br (brown) occupies the face-center. Pb−Br 6 octahedron is formed within the Cs cube framework. (b) Structure model of single layer 2D CsPbBr 3 NS. (c) Atomically resolved phase image of a 2D CsPbBr 3 NS obtained by reconstructing 80 low dose-rate AC-HRTEM images via exit-wave reconstruction. The [001] structure projection of a unit cell is overlaid on the image.