People

Andrew J. Morris

I am a Senior Birmingham Fellow in the School of Metallurgy and Materials at The University of Birmigham. I hold visiting positions at both the Univeristy of Warwick and the University of Cambridge.

My current interest is in applying the AIRSS method to a range of different materials science problems, focussing mainly on lithium-ion batteries. “Trial and error” plays a large part in the discovery of new materials. From the initial idea, the material must be synthesised and categorised before it can tested which is slow, difficult and expensive. High-throughput computation accelerates this process by suggesting then screening new materials, allowing us to ask “what if?” without the time and expense of manufacturing and categorizing samples. I model Li-ion batteries at the atomic level and try to uncover new materials to increase their capacity.

I use global search techniques such as ab initio random structure searching (AIRSS) to predict the ground-state structure of materials. From the ground state we use theoretical spectroscopy techniques to compare our results to experiment. As a junior developer of the electronic structure code CASTEP I develop tools for optics, electron-energy loss spectroscopy (EELS) and core-loss analysis through the OptaDOS code. I use and modify CASTEP-NMR to calculate the chemical shielding of battery materials in collaboration with experimentalists.

I am currently looking for PhD and Masters project students.

Background

My first degree was an M.Phys. (4 year) in Theoretical Physics at the University of York. My final year project was titled Vertex Corrections in Many-Body Perturbation Theory. I worked with Rex Godby’s group.

I did a Ph.D. in the Theory of Condensed Matter group in the Cavendish laboratories at The University of Cambridge. I worked with the group of Richard Needs and Mike Towler using the Quantum Monte Carlo computer code CASINO on a project about BEC-BCS crossover in ultra-cold atomic systems.

In the final two years of my Ph.D. I began collaborating with Chris Pickard where I modified his AIRSS method to be suitable to discover point defects in semiconductors. Throughout this project I used the planewave DFT code CASTEP.

I then spent three years as a research associate with Prof. Chris Pickard’s group in the Condensed Matter and Materials group of the Department of Physics and Astronomy at University College London.

In 2012 I moved to the Cavendish laboratories at The University of Cambridge, as an independent Winton Fellow, then in 2017 I moved to Birmingham.

My full CV is available on request.

Current Group Members

Jordan Dorrell

PhD Student

I am a first year PhD student in the Morris Group working in the School of Metallurgy and Materials at The University of Birmigham. For the duration of my PhD I will be using the plane wave DFT package CASTEP for the purposes of computational structure prediction of energy materials.

I completed my MChem at the The University of Reading. At the end of my third year I was invited onto an EPSRC funded programme where I used nested sampling to calculate the thermodynamics of small water clusters under the supervision of Livia Bartók-Pártay. I later implemented nested sampling for my final year project titled “The validity of Embedded Atom and Modified Embedded Atom Models for describing the thermodynamics of bulk lithium”.

For more information see my ORCID






Andrea Iliceto

PhD Student

I am a PhD student in the Morris Group working in the School of Metallurgy and Materials at The University of Birmingham.

During my PhD I will carry out computational based research in the field of Material Science using various approaches and tools, the main one being the DFT package CASTEP. My current research focuses on Metal Organic Frameworks.

During my previous studies, I completed an integrated Master’s Degree at the University of York in Theoretical Physics. My Master’s dissertation project focused on atomistic spin dynamics simulations of magnetoresistive random access memory.






Angela F. Harper

PhD Student

I am a PhD candidate in physics from the US. I completed my BS in Physics at Wake Forest University in the US, with minors in Mathematics and Computer Science. In my undergraduate, I have had computational research experience with both bioinformatics and perovskite solar cell modelling. At Wake Forest, I have worked on transistors in an experimental lab, developing green technologies for transistor fabrication.

Within the Morris Group, I work on modelling metal-phosphide anode materials for Li-ion and beyond Li-ion batteries. These materials offer potential applications not only in Li-ion batteries, but also in catalytic reactions. I am using AIRSS to search for new materials and better understand those metal-phosphides already experimentally known.

I completed my MPhil with the Morris group as a Churchill Scholar, and am continuing the PhD in the Morris Group at TCM, as both a Winton and Gates Scholar.

A full list of publications can be found at Google Scholar

My personal website is found here






Can Koçer

PhD Student

I am a second year PhD student working on the electronic structure and lithium insertion mechanism of crystallographic shear phases.






Matthew Evans

PhD Student

My main research interest lies in the application of crystal structure prediction techniques to the characterisation of potential electrode materials for next-generation rechargable batteries. I work primarily on the development of methods and software tools to handle the large volume of relaxed structures generated by ab initio random structure searching (AIRSS) and related high-throughput methods, with an emphasis on energy storage applications. I develop two open source Python packages, matador and ilustrado. I am a member of the EPSRC CDT for Computational Methods for Materials Science based in the Theory of Condensed Matter group.

Prior to joining the group, I completed an MPhys in Physics with Theoretical Physics at the University of Manchester. I wrote my MPhys thesis on the electronic structure of defects in graphene/h-BN superlattices under the supervision of Prof Francisco Guinea. As an undergraduate, I spent two summers developing software vfmcpp to model the microscopic dynamics of vortices in superfluid helium supervised by Dr Paul Walmsley, and one summer working at the University of Nottingham in the group of Prof Elena Besley on nanotube-encapsulated buckyballs.






James Darby

PhD Student

I am a Sims funded PhD student in the Morris Group, within Theory of Condensed Matter, Cambridge. My primary research interest is the application of symmetry to crystal structure prediction. My other research interest is matching electrodes to solid state electrolytes to ensure that a favorable interface is formed.

Before joining the Morris group I studied Natural Sciences, Physics, also in Cambridge.






Previous Group Members

Thomas Baigent

I am an undergraduate completing an MEng in Nuclear Engineering at the University of Birmingham. I am currently doing my master’s project with the Morris group which is focused on density functional tight binding, using DFTB+, and how useful it could be as a tool for optimising the use of density functional theory calculations. This is being done from a random structure searching perspective.






Kamal Goswami (2018)

PDRA at Lancaster University

Kamal was in the group as a PDRA at the University of Birmingham. His research focused on ab-initio structure prediction and theoretical spectroscopy to study carbon nanotube (CNT) encapsulated 1D crystals, with an emphasis on systems which undergo structural transitions in response to external stimuli. Thermodynamic and kinetic properties of these transitions will be computed to assess their utility for possible application in nano-mechanical/optical devices, and to identify associated spectroscopic signatures.

He recently completed his PhD under the supervision of Dr. Alessandro Mottura at the University of Birmingham, where he studied the effect of solute concentration on vacancy diffusion in Ni-based superalloys from ab-initio calculations. The focus was on the Ni-Re system, Re being an important element in superalloys metallurgy. I used cluster expansion to describe the energetics of the investigated system and performed kinetic Monte Carlo simulations to calculate diffusion coefficients. Prior to this, I did my Master of Engineering from Indian Institute of Science, Bangalore where again my thesis was on the ab-initio calculation of lattice parameters in Ni-based superalloys and was supervised by Prof. Dipankar Banerjee.

A full list of publications can be found at Google Scholar






Bora Karasulu

Current Research: I am a PDRA in the TCM group, working in the modelling of next-generation solid-state lithium-ion batteries (SSLBs) project under supervision of Dr. Andrew J. Morris. My current research activities revolve around the prediction of novel solid Li-ion electrolytes to replace the conventional organic solutions with known potential health, safety and stability issues, using first-principles DFT methods along with stochastic structure prediction techniques.

In detail, possible compositions and bulk structures of novel Li-based electrolytes are predicted starting from the known electrolytes and using the group’s PyAIRSS and MATADOR codes combined with CASTEP. Promising candidates with highest thermal stability are interfaced to known electrodes in an effort to address the reduced ionic conductivity across electrolyte/electrode interfaces. For that purpose, we have been developing an automated interface generation tool starting from predicted bulk structures. Besides, the ion-migration pathways inside the solid electrolyte framework are probed using ab initio molecular dynamics (AIMD) methods, which is also useful for estimating the ionic conductivity of the candidate electrolyte. Apart from these, the electronic and spectroscopic properties of the potential electrolyte materials will be investigated using the group’s OptaDOS code.

Background: I was awarded BSc and Msc degrees in chemistry and computational sciences (biochemistry) by Koc University (Istanbul, Turkey, 2004-2010). Afterwards, I did my PhD in computational/theoretical chemistry at the Max-Planck-Institute for Coal Research in the group of Prof. Walter Thiel (Germany, 2010-2014). My PhD thesis addressed a broad range of ground and excited-state, structural and dynamic properties of isolated flavin analogues as well as flavoproteins that regulate various biological processes. In particular, I elucidated the mechanisms of pertinent biocatalytic reactions (catalysed by flavoproteins) at a molecular level using (Gaussian-orbitals-based) quantum chemistry methods along with the combined quantum mechanics/molecular mechanics (QM/MM).

After the PhD, I have changed my research field from biochemistry to solid-state chemistry and worked as a PDRA in the PMP group of Eindhoven University of Technology (TU/e) (Netherlands, 2014-2016, working with Dr. Ageeth A. Bol). My role at the experiment-oriented PMP group was to perform ab initio (plane-wave DFT) modelling of the surface chemistry underpinning the atomic layer deposition (ALD) of different metals and metal oxides on diverse 2D (e.g. graphene) and 3D (e.g. SiO2, ZnO, Al2O3, etc.) substrates. My aim was to provide fundamental atomistic understanding, used by experimentalists to improve the wafer-scale graphene-metal (oxide) integration, which is key for enabling graphene-based transistors, catalysts and other applications.

A complete list of publications can be found in Google Scholar






Joseph Nelson (2016-2018)

PDRA in the group of Chris Pickard in Materials Science at the University of Cambridge

Short background: I did my PhD in the group of Prof. Richard Needs at the University of Cambridge, looking mainly at new stable compounds formed at megabar pressures. Prior to this, I completed my MSc in the group of Prof. Howard Carmichael at the University of Auckland, in quantum optics theory.






Jamie M. Wynn (2014-2018)

FiveAI Autonomous Transport since 2018

Jamie was a PhD student in the EPSRC CDT for Computational Methods for Materials Science. His research focused on first principles crystal structure prediction, using AIRSS (Ab-Initio Random Structure Searching). AIRSS is a powerful and flexible technique that uses the power of density-functional theory to predict the ground state phases of materials, as well as their low-lying structural defects.

He used AIRSS to predict the defects that can form in bulk crystals, as well as using group-theoretical considerations to calculate their configurational entropy. By considering the combinatorics involved in inserting defects into a lattice, one can then construct the Helmholtz free energy and hence predict the defects’ finite-temperature abundance by minimising it.

He then went on to develop an AIRSS method to predict structures which can form inside nanotubes.






Paulo V. C. Medeiros (2015-2017)

Swedish Meteorological Office since 2017

Main tasks and responsibilities include, but are not limited to:

  • Undertake research on ab initio structure prediction and theoretical spectroscopy (Raman and EELS calculations), under the supervision of Drs Andrew Morris and David Quigley.
  • Participate in group seminars, meetings, collaborations, and other intellectual activities.
  • Assist with supervision of PhD students affiliated to the project.
  • Travel between the Universities of Cambridge and Warwick, and to overseas collaborators in Montreal.
  • Prepare publications and present work at international conferences.

Short background:

PhD in Theoretical and Computational Physics from Linköping University , Sweden. Experience in electronic structure calculations, materials modelling, computer simulations and scientific programing. Experience with using and modifying electronic structure codes. Google Scholar profile.






Martin D. Mayo (2014-2017)

Founder @ Sleephack and Senior Development Engineer @ Cheney Design

I am a Winton Programme funded PhD student, currently working at the Theory of Condensed Matter group under the supervision of Dr. Andrew Morris. I am interested in studying materials properties using first-principles quantum mechanics simulations.

Structure prediction of Li-ion batteries electrodes. Lithium-ion batteries (LIB) are widely used in a variety of electronic devices. The next generation of LIBs will require anode materials with higher capacity than the currently used graphite, such as metal alloys of lithium. In this project I will be using a stochastic approach (AIRSS) to predict and suggest new materials with the desired physical properties.

Defects in simple oxides. Oxides play an important role in a wide range of technological fields. In this project we are applying the AIRSS method to find defects in simple oxides which still have not been found. The project is carried out in collaboration with Prof. Richard Needs.

Ab initio molecular dynamics study of liquid metals. I am interested in studying the structure of liquid metals from first-principles. In particular, how the electronic structure determines the short range order in the liquid. Previous work

During my M.Sc. thesis under the supervision of Prof. Guy Makov, I studied the short range order in liquid metals structure. While working with Prof. Makov I was also exposed to the fascinating field of computational physics.

As an undergraduate I worked with Prof. Amit Kohn on testing a methodology for imaging magnetic nanostructures in the TEM Lorentz mode.






Monica Chelliah (2016)

I am an MPhil student in Scientific Computing for the academic year of 2016/17. Prior to Cambridge, I graduated from Mount Holyoke College with a Bachelors degree in Chemistry and Computer Science.






Iria Pantazi (2016-2017)

PhD student in group of Dr. Eiser

I am a CDT student that completed the MPhil in Scientific Computing under the supervision of Dr Morris. During this year I worked on nano-phase change materials, and specifically silver selenide nanowires encapsulated within carbon nanotubes. I studied the different silver selenide configurations that can exist inside carbon nanotubes, as well as their electrical properties using the AIRSS method and the CASTEP code.

Background: I hold a diploma of Applied Sciences from NTUA with specialization in Theoretical & Computational Physics, and Materials Science. My diploma thesis concerned the development of code in FORTRAN90, simulating light absorption in a device consisting of an optical diode, which enhanced light trapping mechanism, and graphene as the absorbing material (Enhanced light absorption in graphene via a liquid-crystalline optical diode).






Connie Hsueh (2015-2016)

PhD at Stanford, USA

I am a MPhil candidate in physics working on electronic structure prediction for novel battery electrodes.

Prior to coming to Cambridge, I completed my BS in Physics at the California Institute of Technology in the US. My research experience up to this point has been diverse and somewhat undirected, including biochemical diagnostics, defence technologies, and iron-cathode lithium-ion batteries. I am pleased to be joining the TCM group to explore the frontier of theoretical physics.






Nathalie Vonrüti (2015-2016)

PhD student with Prof. Dr. Ulrich Aschauer, University of Bern, Switzerland

I’m a visiting student from ETH Zurich studying material science. I write my master thesis here in TCM about electronic structure prediction for novel magnesium-ion cathode materials.

I wrote my bachelor thesis about the “Influence of different intermetallic phases on the aging and degradation behaviour of Mg-Zn-Ca” under the supervision of Prof. Peter J. Uggowitzer. During my master’s I did a first research project with the title “Effect of epitaxial strain on cation and anion vacancy formation in MnO” under the supervision of Prof. Nicola A. Spaldin. My second research project was supervised by Prof. Laura Heyderman having the title “Investigation of short and long-range ordering in composite multiferroic films”.