TOUCAN: TOwards an Understanding of CAtalysis on Nanoalloys

Lead Research Organisation: University of Cambridge
Department Name: Materials Science & Metallurgy

Abstract

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Description The key finding of this work was that first principles structure precision methods can be used to discover the atomistic structure of complex interfaces. These interfaces are vitally important to materials systems. For examples, modern lithium ion batteries can be thought of as a series of interfaces, between anode, electrolyte and cathode.
Exploitation Route The AIRSS code, which was enhanced to treat complex interfaces, is available under an open source license. It is widely used in academia, and increasingly industry.
Sectors Aerospace, Defence and Marine,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology
URL https://www.msm.cam.ac.uk/news-and-events/papers-month-archive/anataselike-grain-boundary-structure-rutile-titanium-dioxide
 
Description The progress made under this grant to apply first principles structure prediction methods (ab initio random structure searching, AIRSS) to complex oxide interfaces lead to a collaboration with an industrial start up in the energy materials space. As a result this company became a user of both the AIRSS and CASTEP computer codes.
First Year Of Impact 2019
Sector Energy
 
Title AIRSS 
Description Ab initio Random Structure Searching (AIRSS) is a very simple, yet powerful and highly parallel, approach to structure prediction. The concept was introduced in 2006 and its philosophy more extensively discussed in 2011. Random structures - or more precisely, random "sensible" structures - are generated and then relaxed to nearby local energy minima. Particular success has been found using density functional theory (DFT) for the energies, hence the focus on "ab initio" random structure searching. The sensible random structures are constructed so that they have reasonable densities, and atomic separations. Additionally they may embody crystallographic, chemical or prior experimental/computational knowledge. Beyond these explicit constraints the emphasis is on a broad, uniform, sampling of structure space. AIRSS has been used in a number of landmark studies in structure prediction, from the structure of SiH4 under pressure to providing the theoretical structures which are used to understand dense hydrogen (and anticipating the mixed Phase IV), incommensurate phases in aluminium under terapascal pressures, and ionic phases of ammonia. The approach naturally extends to the prediction clusters/molecules, defects in solids, interfaces and surfaces (interfaces with vacuum). The AIRSS package is tightly integrated with the CASTEP first principles total energy code. However, it is relatively straightforward to modify the scripts to use alternative codes to obtain the core functionality, and examples are provided. The AIRSS package is released under the GPL2 licence. 
Type Of Technology Software 
Year Produced 2017 
Impact It appears that researcher are routinely using AIRSS. 
URL https://www.mtg.msm.cam.ac.uk/Codes/AIRSS