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Andrew J. Morris Group
Joseph, Iria, Can, James, Jamie, Martin, Matthew, Andrew, Paulo, Bora
Group within Department of Physics.
(Joseph, Iria, Can, James, Jamie, Martin, Matthew, Andrew, Paulo, Bora)

Main Article: Andrew Morris

This is Andrew Morris' group website. We are members of the School of Metallurgy and Materials at the University of Birmigham.

Our research group is also affiliated with the Theory of Condensed Matter Group in the Cavendish Laboratory and Maxwell Centreat the University of Cambridge and the Department of Physics at the University of Warwick. Below gives a brief overview of our main research themes, us the navigation section on the left hand side to find out about the research group and our publications amongst other things.


Recent News

Main article: News

Bond.gif February 2018: New Publication
  1. Experimental and Theoretical Investigation of Structures, Stoichiometric Diversity, and Bench Stability of Cocrystals with a Volatile Halogen Bond Donor, Katarina Lisac, Vinko Nemec, Filip Topić, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Igor Huskić, Andrew J. Morris, Tomislav Friščić, and Dominik Cinčić, Crystal Growth & Design xxx Article ASAP (2018), DOI:10.1021/acs.cgd.7b01808.
Mof2.gif February 2018: New Publication
  1. OA.png Computational evaluation of metal pentazolate frameworks: inorganic analogues of azolate metal–organic frameworks, Mihails Arhangelskis, Athanassios D. Katsenis, Andrew J. Morris and Tomislav Friščić, Chem. Sci. xxx Advance Article (2018), DOI:10.1039/C7SC05020H.

From superconductors to carbon-based life, a wealth of structural and electronic complexity is obtainable from just 92 atomic building blocks. The way that atoms are bonded together is heavily prescribed by their size and the strength of the electronic bond.

Imagine the wealth of new material properties if we could design our own building blocks each with their own interaction strengths, size and electronic properties. Metal-organic frameworks (MOFs) are a way to realise this. Predicting how these molecular building blocks will join together is still hard, but using density-functional theory, the Morris group (UoB) in collaboration with the experimental Friščić group (McGill, Canada) have, surprisingly, predicted not just a new structure, but an entirely new topology of a metal-inorganic framework.

Stable pentazolate compounds have only very recently been synthesised, hence this paper demonstrates the wealth of new materials that are still to be discovered. Using the simplest of data-mining we predict a new topology, that is, a new way to arrange matter in 3D space, which we named, arhangelskite (after the first author Mihails). It is already inspiring further work using our more complex techniques in a race to discover what other surprises are out there. In the 21st century, what else is left to name?

Gete.png December 2017: New Publication
  1. OA.png Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches, Jamie M. Wynn, Paulo V. C. Medeiros, Andrij Vasylenko, Jeremy Sloan, David Quigley, and Andrew J. Morris, Phys. Rev. Mat. 1 073001 (2017), DOI:10.1103/PhysRevMaterials.1.073001.
BHam Crest.png December 2017: Andrew writes this weeks Birmingham Brief -- Shedding Light on New Battery Materials: the vision of combining experiments with computation

“Seeing” individual atoms is a tricky business. At such tiny length scales illumination by individual packets of light, called photons, will not work. Their wavelength, around 500 nanometres, (about 150th of a human hair) is simply too large to resolve atomic scale features in materials. To see how nature works at the atomic scale, transmission electron microscopy (TEM) uses a shorter wavelength particle, the electron. However, in the life-sciences this technique has proved unsuitable. Many biological molecules are too delicate: imaging them in an electron beam is like imaging a Ming vase with an artillery barrage.

The full text may be found here.

Andrew.png December 2017: Andrew writes a blogpost for the Birmingham Energy Institute on Next Generation Batteries

There is urgent need for new battery materials with superior performance to present technologies. Incremental improvements in manufacturing and processing cannot provide the increase in capacities, cycle rates and lifetimes currently demanded of them. From the small (battery-on-a-chip or sensor for the “Internet of Things”), medium (pervasive electric vehicles) to large scale (grid-level storage for renewable energy sources) next-generation batteries, a disruptive change is required.

The full text may be found here.

Mayo jacs.gif November 2017: PhD Studentship Available in the Group

Deadline 12th January 2018. More details here.


Main Article: Research

Energy Storage

The Phases of lithium germanide found using computational structure prediction

We have a long running collaboration with Prof Clare Grey and Prof Chris Pickard using the ab initio random structure searching method to predict the stable phases of electrodes that occur as a lithium-ion battery charges.

Over the course of the project we have found new phases of lithium silicides, lithium germanides, lithium phosphides and lithium sulphides, including new defect and high-pressure phases.


{H,Si} defect in silicon

We are interested in the atomic and electronic structure of impurities in batteries, semiconductors and ceramics. Using AIRSS we predict the low energy structures at various impurity concentrations. We have various ways to include entropy into the final results.

This work is mainly in collaboration with Prof Richard Needs in Cambridge. We also have fruitful collaborations with Prof Neil Allan at the University of Bristol and Dr Dorothy Duffy at University College London.

Theoretical Spectroscopy

Density of Electronic States of a Boron Nitride nanoribbon Courtesy of Dr. C Lynch.

In collaboration with Prof Jonathan Yates and Dr Rebecca Nicholls at the University of Oxford we author the OptaDOS code. OptaDOS is a code for calculating optical, core-level excitation spectra along with full, partial and joint electronic density of states (DOS). At present OptaDOS interfaces with CASTEP and ONETEP output files, although it is extendible to perform calculations on any set of band eigenvalues and their derivatives generated by any electronic structure code.

Encapsulation in Nanotubes

In collaboration with Drs David Quigley and Jeremy Sloan at the University of Warwick. We predict the structure of tiny crystals that can form inside carbon nanotubes.

This is a rather new project. Pretty pictures will follow in due course.