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Mayo jacs.gif March 2018: PhD Studentship Available in the Group

Deadline 30th April 2018. More details here.

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. 9 3367-3375 (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.

Csd3.jpg November 2017: Andrew, Bora and Matthew are awarded a 4 MCPUh computing grant

The grant, "Ab Initio Structure Prediction For Next-generation Battery Materials", provides resources on the new EPSRC Tier-2 supercomputer CSD3, hosted in Cambridge, which recently placed as the fastest academic supercomputer in the UK (#75 on the top500).

BHam Crest.png October 2017: Andrew is appointed to Senior Birmingham Fellow at the University of Birmingham.

The Group's centre of operations moves to Birmingham, UK.

Angela.jpg October 2017: Congratulations to Angela, winner of the 2017 LeRoy Apker Award from the APS!

The citation states that the award is "for significant contributions to printed electronics research and outstanding leadership of the Society of Physics Students and Society of Women in STEM fields." More information can be found on the APS website.

Mdm champagne scaled.jpg August 2017: Congratulations Dr Mayo!


Alma thesis.jpg July 2017 (totally on time): Congratulations Martin!

Martin becomes the first AJM group member to survive submit a PhD thesis, "Ab initio anode materials discovery for Li- and Na-ion batteries".

Mayo jacs.gif May 2017: New Publication
  1. Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach, Joshua M. Stratford , Martin Mayo , Phoebe K. Allan, Oliver Pecher, Olaf J. Borkiewicz, Kamila M. Wiaderek, Karena W. Chapman⊥, Chris J. Pickard, Andrew J. Morris, and Clare P. Grey, J. An. Chem. Soc. 139 7273-7286 (2017), DOI:10.1021/jacs.7b01398.
Te cnt.gif May 2017: New Publication

with corresponding press releases from Cambridge and Warwick.

  1. ArXiv.png Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated inside Ultra-Narrow, Single-Walled Carbon Nanotubes, Paulo V. C. Medeiros, Samuel Marks, Jamie M. Wynn, Andrij Vasylenko, Quentin M. Ramasse, David Quigley, Jeremy Sloan, and Andrew J. Morris, ACS Nano xx xx (2017), DOI:10.1021/acsnano.7b02225.
Cm-2017-00070j 0012.png March 2017: New Publication
  1. Local Structure Evolution and Modes of Charge Storage in Secondary Li–FeS2 Cells, Megan M. Butala, Martin Mayo , Vicky V. T. Doan-Nguyen, Margaret A. Lumley, Claudia Göbel, Kamila M. Wiaderek, Olaf J. Borkiewicz, Karena W. Chapman, Peter J. Chupas, Mahalingam Balasubramanian, Geneva Laurita , Sylvia Britto, Andrew J. Morris, Clare P. Grey, and Ram Seshadri, Chem. Mater. xx xx (2017), DOI:10.1021/acs.chemmater.7b00070.
Nt transport.png March 2017: New Publication
  1. Encapsulated nanowires: Boosting electronic transport in carbon nanotubes, Andrij Vasylenko, Jamie Wynn, Paulo V. C. Medeiros, Andrew J. Morris, Jeremy Sloan, and David Quigley, Phys. Rev. B (R) 95 121408 (2017), DOI:10.1103/PhysRevB.95.121408.
Winton.jpg March 2017: Congratulations to Part III student Can, who has been offered a Winton Scholarship starting October 2017.

Can will continue his work in the group on developing crystal structure prediction methods and battery materials.

New group.png February 2017: Welcome to new post-docs Bora and Joseph and new student Polina!

Joseph will be working on data mining of AIRSS results, Bora on solid-state electrolytes for next-generation batteries and Polina on structure prediction of 2D materials, joint with Prof Richard Needs.

Nathalie.png October 2016: Nathalie awarded Best Master's Thesis by the Swiss Society for Materials Science and Technology (SVMT)!

Many congratulations to Nathalie, who will be starting a PhD at the University of Bern next year.

LiMoS2.gif September 2016: New Publication
  1. Structural Evolution of Electrochemically Lithiated MoS2 Nanosheets and the Role of Carbon Additive in Li-Ion Batteries, Chandramohan George, Andrew J. Morris, Mohammad H. Modarres, and Michael De Volder, Chem. Mater. x x (2016), DOI:10.1021/acs.chemmater.6b02607.
Connie.jpg August 2016: Congratulations to Connie for passing her MPhil viva!

She will now jet off to Stanford to start her PhD --- best of luck Connie!

Tcm.gif August 2016: Vacancy: Postdoctoral Research Assistant/Associate in Computational Materials Modelling - (Fixed Term)

The group is advertising a one-year (with the option to extend for a further 2 years) postdoctoral position. The project will be conducted in collaboration with Prof Clare Grey within the Department of Chemistry, University of Cambridge, Profs Bruce and Monroe at the University of Oxford and Dr Aguadero at Imperial College, London. Grey, Aguadero and Bruce will provide experimental expertise to support the findings of the in silico analysis. For more information please visit here or contact Dr Andrew Morris.

Intel.png August 2016: New MPhil student Monica wins SIGHPC/Intel Computational and Data Science Fellowship

Congratulations to Monica, who will be starting the MPhil in Scientific Computing in October. During her degree, she will be working within the AJM group on the computational modelling of next-generation battery materials, an area which increasingly relies on high-throughput computation and "Big Data" methods. See the press releases in [HPCWire] and [insideHPC] for more information on the fellowship.

JMW.png July 2016: Congratulations to Jamie Wynn

Who won a prize for his poster entitled "First-principles structure prediction of encapsulated nanowires" at the CCP9 Young Researchers' event in York, UK.

Tcm.gif July 2016: Vacancy: Postdoctoral Research Assistant/Associate in Computational Materials Modelling - (Fixed Term)

The group is advertising a one-year (in the first instance) postdoctoral position. This project focuses on developing new algorithms to determine structural similarity in crystalline materials, and for developing new in silico approaches to determining oxide ion conductivity in materials. For more information see here or contact Dr Andrew Morris.

SSLB.jpeg July 2016: £2.1m EPSRC grant for "Next Generation Solid-State Batteries" with collaborators

The group has won funding for a joint experimental and computational project with collaborators in chemistry (Prof Clare Grey, PI) and researchers at Imperial College and the University of Oxford, as well as industrial partners.

An excerpt from the grant proposal discusses the objective: "Overall, the project aims to provide new strategies to improve the performance of SSLBs but will also result in new electrolyte designs that are suitable for to protect Li metal in other so-called "beyond Li-ion" batteries such as Li-air and Li-S and smaller batteries for internet communications technologies."

The full proposal can be found here.

Fluoro.png 15th June 2016: New Publication
  1. Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study, M. Arhangelskis, M. Eddleston, D. Reid, G. Day, D-K. Bučar, A. J. Morris, W. Jones, Chem. Eur. J. 22 10065 (2016), DOI:10.1002/chem.201601340.
MDM.png May 2016: Martin invited to speak at the IOP group, BRSG: The Magnetic Resonance Group, 2nd August 2016

PhD Student Martin Mayo invited to speak about his work on NMR predictions of lithium-ion batteries to the IoP BRSG: The Magnetic Resonance Group summer meeting.

Image.png 12th/13th May 2016: The Lennard-Jones Centre is pleased to announce a visit by Professor Nicola Spaldin,

ETH, Zürich. Nicola is a highly distinguished theorist who has made many seminal contributions to new computational and theoretical tools for calculating the properties of complex solids and their application to the rational design and understanding of new multifunctional materials. She is a fellow of the APS, MRS and AAAS and has won numerous awards for her research and educational activities.

She has generously agreed to give a series of Masterclass lectures which will provide a unique opportunity for all LJC students and post-docs to learn about computational methods in complex solids and multiferroics. The lectures will be accessible to computational and theoretical physicists, chemists and materials scientists. All members of the LJC are welcome.

NPCM website.png 29th March 2016: New Nano-Phase Change Materials Website Launched.

The collaboration between this Group and the Warwick NPCM group has a new website. The global demand for smaller and more energy efficient devices has been sustained by a steady decrease in the scale on which silicon microelectronics can be manufactured. To continue this trend beyond the mid 2020s devices with dimensions of just 1-2nm will be required, likely using alternatives to silicon.

In this regime, the cross section of a wire might be no more than 2x2 or 3x3 atoms across, where the relevant materials physics is dominated by surface and confinement effects leading to dramatically different structural and electronic properties to the corresponding bulk material. Such wires can be formed by crystallisation of a molten salt within carbon nanotubes (CNTs) of "Buckytubes", leading to the smallest cross section nano crystals possible, sometimes referred to as Feynman crystals.

Research into the fundamental materials physics of these CNT-encapsulated structures is still in its infancy, with UK experimentalists leading the way.

LiP.png 8th March 2016: New Publication
  1. Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries, M. Mayo, K. J. Griffith, C. J. Pickard and A. J. Morris, Chem. Mater. 28 2011-2021 (2016), DOI:10.1021/acs.chemmater.5b04208.
NaSb.png 29th January 2016: New Publication
  1. Tracking Sodium-Antimonide Phase Transformations in Sodium-Ion Anodes: Insights from Operando Pair Distribution Function Analysis and Solid-State NMR Spectroscopy, P. K. Allan, J. M. Griffin†, A. Darwiche, O. J. Borkiewicz, K. M. Wiaderek⊥, K. W. Chapman, A. J. Morris, P. J. Chupas, L. Monconduit, and C. P. Grey, J. Am. Chem. Soc. 138 2352–2365 (2016), DOI:10.1021/jacs.5b13273.
MaxwellDrawing.png 15th December 2015: Group moves to the new £63M Maxwell Centre, in Cambridge.

The centre will cover many aspects of fundamental physics, including advanced scientific computing, the theory of condensed matter, advanced materials and the physics of biology and medicine. This will build upon the research from the Winton Programme and “will not be conventional research or ‘business as usual’, but a major effort to go beyond the boundaries of traditional physical science concepts”

MLE.JPG 1st October 2015: New graduate student Matthew Evans joins us the group.

He will be working towards a high-throughput treatment of disorder and database approaches to materials applications.

Nathalie.png 1st October 2015: New visitor Nathalie Vonrueti joins us from ETH Zurich.

Nathalie will be working on magnesium ion batteries. She wrote her 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 her master's she 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.

Connie.jpg 1st October 2015: New MPhil Student Connie Hsueh joins the Group from Caltech.

Connie will be working on novel anode materials for lithium ion batteries. Prior to coming to Cambridge, she completed my BS in Physics at the California Institute of Technology in the US. Her research experience up to this point has been diverse including biochemical diagnostics, defence technologies, and iron-cathode lithium-ion batteries.

PVM.jpg 13th August 2015: New Postdoctoral Research Assistant Paulo V. C. Medeiros joins the Group

Paulo will be working on nanotube encapsulated nanowires. He holds a PhD in Theoretical and Computational Physics from Linköping University, Sweden. He has experience in electronic structure calculations, materials modelling, computer simulations and scientific programing. Experience with using and modifying electronic structure codes. Google Scholar profile.

Warwick.png May 2015: Andrew appointed Visiting Associate Fellow at University of Warwick, 2015-2018.

This appointment coincides with this successful grant application, and a new collaboration between Andrew and the University of Warwick's Physics Department.

LiGe.png January 2015: Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries - New Paper

Metallic germanium is a promising anode material in secondary lithium-ion batteries (LIBs) due to its high theoretical capacity (1623 mAh/g) and low operating voltage, coupled with the high lithium-ion diffusivity and electronic conductivity of lithiated Ge. In contrast to previous work, which postulated the formation of Li9Ge4 upon initial lithiation, we show that crystalline Ge first reacts to form a mixture of amorphous and crystalline Li7Ge3 (space group P3212). Which we predicted to be stable in our recent theoretical study Phys. Rev. B 90 054111 (2014).

Elucidation of the Local and Long-Range Structural Changes that Occur in Germanium Anodes in Lithium-Ion Batteries published in Chem. Mater. 23 1031 (2015).

LiS.png November 2014: Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li-S Battery System - New Paper

The high theoretical gravimetric capacity of the Li-S battery system makes it an attractive candidate for numerous energy storage applications. In practice, cell performance is plagued by low practical capacity and poor cycling. In an effort to explore the mechanism of the discharge with the goal of better understanding performance, we examine the Li-S phase diagram using computational techniques and complement this with an in situ 7 Li NMR study of the cell during discharge. Ab Initio Structure Search and in Situ 7Li NMR Studies of Discharge Products in the Li-S Battery System published in J. Am. Chem. Soc. 136 16368 (2014)

JMW.png October 2014: New graduate student Jamie Wynn joins the group.

He will be working on the structure prediction of encapsulated nanotubes and the entropy of point defects.

LiSi.png September 2014: Thermodynamically Stable Lithium Silicide and Germanide compounds - New Paper

Using software to predict the characteristics of materials before they're synthesised in order to guide and interpret experiments, the researchers successfully predicted the structures of a series of lithium silicides, an important step in understanding batteries made of silicon, and have also predicted new structures for a battery based on germanium. Thermodynamically stable lithium silicides and germanides from density-functional theory calculations published in Physical Review B 90 054111 (2014)}

Reviews by The University of Cambridge,, TG Techno and New Electronics

MDM Poster.png 4th September 2014: Well done to Martin Mayo!

Who won a prize for his poster at the SMARTER4 conference in Durham, UK.

MDM.png January 2014: New graduate student Martin Mayo joins the group.

He will be working on predicting the phases of materials that form within lithium ion batteries.