A competitively funded 3-year UK PhD studentship is available with the group of Prof Andrew J. Morris at the School of Metallurgy and Materials at the University of Birmingham, UK. The research group, currently comprising 4 graduate students with 3 post-doctoral fellows, uses first principles techniques to predict the structure and properties of materials using only computer simulation.

The Project: Metal-organic frameworks (MOFs) comprise frameworks of atoms or clusters held in place between organic linkers. The large pores in MOFs have long made their structure attractive for carbon-capture and storage (CCS) but recent developments have shown how through choice of linkers they can also be made to conduct electricity, opening up a wide suite of functionalization possibilities.

Along with CCS now MOFs promise a range of functional opportunities: nanoelectronics through their newfound metallicity; nanosensing though their piezo, magnetic or multiferroic response; electrical storage by holding lithium-ions in their pores and photovoltaics though engineering their band-gaps. Moreover, MOFs promise the multifunctionality to do all five at once!

The vast space of possible atoms and linkers makes the search for these new materials impossible without computational searching. We will use our recently developed WAM (Wycoff-Alignment of Molecules) algorithm along with first principles calculations augmented with machine learning to search for new multifunctional MOFs. More details about the research group may be found at: http://www.andrewjmorris.org

The project is anticipated to be a mix of code development, high-throughput computation, machine learning and liaison with experimental collaborators. There will be many opportunities for international travel. The precise project can be tailored somewhat to taste.

The candidate: will have a 1st class Undergraduate or Masters degree (or equivalent) in Physics, Chemistry, Materials Science or related discipline. A strong background with programming (e.g. python, C, C++) and/or solid-state materials would be advantageous.

Applications must be made through the university's onlline application system[1]: please provide a cover letter summarising your research interests and suitability for the position; the contact details of two people able to provide a letter of reference; and a full curriculum vitae. Please also send a copy of your full application to Andrew Morris directly. Queries may be directed to Andrew: [email protected].

[1] http://bit.ly/2PGGcU9