Andrew Morris Group Website

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Andrew J. Morris

Main Article: Andrew Morris

Andrew J. Morris
Andrew
Position Senior Birmingham Fellow
Address 1D27,
School of Metallurgy and Materials,
University of Birmingham
Edgbaston
Birmingham B15 2TT, UK
Telephone +44 (0)121 4143428
E-mail a.j.morris.1@bham.ac.uk
Skype ajm143
Twitter @condensedmatter

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.











Joseph Nelson

Joseph Nelson
Joseph Nelson
Position Postdoctoral Research Associate
Address TCM Group
Cavendish Laboratory
19 JJ Thomson Avenue
Cambridge
CB3 0HE
Telephone +44(0)1223 7 46644
E-mail jn336@cam.ac.uk
Skype
Twitter

Main Article: Joseph Nelson

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.

















Bora Karasulu

Bora Karasulu
Bora Karasulu
Position Postdoctoral Research Associate (PDRA)
Address TCM Group
Cavendish Laboratory
19 JJ Thomson Avenue
Cambridge
CB3 0HE
Telephone +44(0)1223 7 46644
E-mail bk393@cam.ac.uk
Skype bkarasulu2
Twitter N/A

Main Article: 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

Kamal Goswami

Kamal Goswami
Kamal Goswami
Position Postdoctoral Research Associate
Address School of Metallurgy and Materials,
University of Birmingham
Edgbaston
Birmingham B15 2TT, UK
Telephone +44 07448 306834
E-mail kamalnayan.ju@gmail.com
Skype kamal.iisc
Twitter


I will be joining the group as a PDRA at the University of Birmingham. My research would focus 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.

I have recently completed my PhD under the supervision of Dr. Alessandro Mottura at the University of Birmingham, where I 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.

My full list of publications can be found at Google Scholar.




Jamie Wynn

Jamie Wynn
Jamie
Position Postgraduate student
Address Centre for Scientific Computing
Cavendish Laboratory
11 J J Thompson Avenue
Cambridge
CB3 0HE
Telephone
E-mail jw870@cam.ac.uk
Skype
Twitter

I am a first-year student at the EPSRC CDT for Computational Methods for Materials Science, studying for an MPhil in Scientific Computing followed by a PhD. My research focuses 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.

Currently, I am using 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.

In future work, I expect to focus on further developing the AIRSS method to predict structures in nanotubes.









Matthew Evans

Matthew Evans
Matthew
Position Postgraduate student
Address Room 3.94
Maxwell Centre
J J Thompson Avenue
Cambridge
CB3 0HE
Telephone
E-mail me388@cam.ac.uk
Skype
Twitter

Main Article: Matthew Evans

I am a member of the EPSRC CDT for Computational Methods for Materials Science based in the Theory of Condensed Matter group. 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.

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

James Darby
James
Position Postgraduate student
Address J J Thompson Avenue
Cambridge
CB3 0HE
Telephone
E-mail jpd47@cam.ac.uk
Skype
Twitter

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.















Can Kocer

Can Kocer
Cpk27.jpg
Position PhD Student
Address TCM Group,

Cavendish Laboratory, Mott building, Room 525

Telephone None
E-mail cpk27@cam.ac.uk
Skype can.kocer1
Twitter

I am a first-year PhD student funded by a Winton Scholarship. I mainly work on the lithium insertion mechanism and electronic structure of complex oxide battery electrodes, such as Wadsley-Roth phases and Tungsten bronze-type compounds.

As an undergraduate, I studied Natural Sciences (Chemistry), also at Cambridge.


















Angela Harper

Angela Harper
Angela
Position Postgraduate student (MPhil)
Address Cavendish Laboratory
Mott Room 525
Telephone +44 1223 336073
E-mail afh41@cam.ac.uk
Skype harpange42
Twitter harpaf13

Main Article: Angela Harper

I am a MPhil 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. For the past two years, I have worked on transistors in an experimental lab at Wake Forest, 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.

A full list of publications can be found at Google Scholar















Past Members

Group photo archive

  • Francois Sherwood -- Summer Student (2015)
  • David Wharton -- NanoCDT Project (2015), PhD Cavendish
  • Darren Valentine -- MPhil Chemistry Project (2014-2015) PhD Oxford
  • Ed Tait -- NanoCDT Project (2014) PhD Cavendish in Nicholas Hine's group
  • Hugh Glass -- NanoCDT Project (2013) PhD Cavendish in Sian Dutton's group (2017)

Paulo V. C. Medeiros (2015-2017)

Paulo V. C. Medeiros
Paulo V. C. Medeiros
Position Postdoctoral Research Associate
Address TCM Group
Cavendish Laboratory
19 JJ Thomson Avenue
Cambridge
CB3 0HE
Telephone +44(0)1223 3 37216
E-mail pvm20@cam.ac.uk
Skype paulovcmedeiros
Twitter @paulovcmedeiros

Main Article: Paulo V. C. Medeiros

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.



[Since 2017; at Swedish Meteorological Office]

Martin D. Mayo (2014-2017)

Martin D. Mayo 2014-2017
Andrew
Position Ph.D. candidate
Address TCM Group,
Cavendish Laboratory,
Mott building,
Room 525
Telephone (01223) 3 37358
E-mail mdm45 (add at cam dot ac dot uk)
Skype martin_mayo1
Twitter Not there yet


Main Article: Martin Mayo

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)

Monica Chelliah 2016
Unknown user.png
Position Postgraduate student (MPhil)
Address Maxwell
Telephone None
E-mail mc2006@cam.ac.uk
Skype
Twitter

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)

Iria Pantazi
IriaPantazi.JPG
Position Postgraduate Student
Address Cavendish Laboratory
Room 525 Mott Building
Telephone
E-mail ap939@cam.ac.uk
Skype
Twitter


[Since 2018; PhD student in the 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)

Connie Hsueh 2015-16
Connie
Position Postgraduate student (MPhil)
Address Mott Building, Room 525
Telephone x337358
E-mail clh99@cam.ac.uk
Skype cohsueh
Twitter

[Since 2017: PhD Stanford, US]

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)

Nathalie Vonrüti 2015-16
Nathalie Vonrüti
Position Visiting student (MPhil)
Address Mott Building, Room 525
Telephone x337358
E-mail nsv22@cam.ac.uk
Skype
Twitter

[Since 2017: 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".