…In that Empire, the Art of Cartography attained such perfection that the map of a single prov- ince occupied the entirety of a city, and the map of the Empire, the entirety of a province. In time, those unconscionable maps no longer satisfied, and the cartographers’ guild struck a map of the Empire whose size was that of the Empire, and which coincided point for point with it. The following generations, who were not so fond of the study of cartography as their forebears had been, saw that that vast map was useless, and not without some pitilessness was it, that they delivered it up to the inclemencies of sun and winters. In the deserts of the west, still today, there are tattered ruins of that map, inhabited by animals and beggars; in all the land there is no other relic of the disciplines of Geography. —JORGE LUIS BORGES, On Exactitude in Science, 1946. ©2013 Centre for Doctoral Training on Theory and Simulation of Materials Editor-in-Chief: Beñat Gurrutxaga–Lerma Editor-in-Ordinary: Musab Khawaja Editor Extraordinaire: David Trevelyan Cover Art & Typography: Beñat Gurrutxaga–Lerma & David Trevelyan With contributions from: Peter Haynes, Adrian Sutton, Thomas Poole, David Trevelyan, Joel Posthuma de Boer, Musab Khawaja, Benjamin Kaube, Adam Ready, Max Boleininger, Joseph Fallon, Valérie Vaissier, Fabian Renn, Jassel Majevadia, Beñat Gurrutxaga–Lerma, Tim Zühlsdorff, Robert Horton, Thomas Swinburne, Andrea Greco, Marc Coury, Simon Foster. London, October 2013 i Director’s Foreword AM DELIGHTED to introduce this second annual I report of the EPSRC Centre for Doctoral Training in Theory and Simulation of Materials (TSM-CDT). The mission of the TSM-CDT is to create a generation of scientists and engi- neers with the theoretical and computational abilities to model properties and processes within materials across a range of length and time scales. This report contains our students’ own accounts of their activities and achieve- ments during the 2012-13 academic year. This autumn we have welcomed 15 students into our fifth cohort – a new high for us – bringing to 60 the total number we have admitted to our programmes since the TSM-CDT was established in 2009. At the same time we have begun to say goodbye to members of our first cohort who are submit- ting their PhD dissertations. identified our students as potential employ- Two trends can be discerned in the ees and customers. While we have just wel- growth of the TSM-CDT over the last four comed our first Materials Design Scholar into years. First, our multidisciplinary MSc course the TSM-CDT, these pages reveal many other that trains students in TSM across the scales aspects of our collaboration. On page 9 is gaining an international reputation and you can read about Tom Poole’s internship attracting self-funded students and schol- in New Mexico this summer, and there are ars from overseas, and from Eastern and articles about the winners of the Materials Southeastern Asia in particular. Second, there Design Graduate Research Prizes on pages has been a significant deepening of our en- 28 and 29. Staff from Materials Design have gagement with our industrial partners with also delivered Master Classes, contributed to co-funding for current students coming from our Career Planning course and serve on our Rolls-Royce, Baker Hughes, Element Six and International Advisory Board. others. The ambition of the TSM-CDT is to However the most exciting aspect continue to innovate and improve on the of this external engagement has been the in- training we deliver, and our deepening rela- volvement of prospective employers of our tionships with a number of key partners is students in the design and delivery of our providing a timely impetus for that. I hope training. One example of this is our partner- you enjoy reading about more examples in ship with Materials Design, a global leader the following pages. in computational materials science and en- gineering software and services, which has Peter Haynes ii In Memoriam Julian Walsh HE VERY sudden and wholly unexpected Tdeath of Julian Walsh on 23rd September stunned us all. Adrian Sutton paid this tribute at the time: “Julian was a friend and colleague to all of us in the CDT. His boundless ener- gy and enthusiasm inspired and encouraged students and staff alike. When we worked on the proposal for the CDT in 2008 Julian stressed the importance of student leader- ship and of innovation in professional skills training. His advice was spot on, and his think- ing has had a strong influence on the ethos of our CDT. He helped to make Hermes 2012 a great success. He had a vital role in mak- ing Authentity, the Ethics courses, the Career Planning course and the Science Commu- nication course happen. He described him- self as a ‘professional nagger’, but it was his dogged determination to make things hap- pen that led to so many of the things that pound strategic alliances with industry. He distinguish our CDT. His greatest passion was was among the founding team of two suc- not the science, although he recognized its cessful bio-pharma start-ups; Argenta and crucial importance, but being imaginative and iThemba, South Africa’s first research-based creative in all aspects of the training and guid- pharma company focused on HIV/AIDS and ance students receive. He was a tremendous TB. supporter of our engagement with industry, He became involved in the first round and he helped to bring about several of our of CDT launches, particularly working with industrial partnerships. Above all, he wanted the Chemical Biology Centre and the TSM- to ensure the CDT made an impact on the CDT at Imperial. He was a driving force for World outside Imperial, an aspiration we all industrial engagement in the Thomas Young shared with him.” Centre, the London Centre for Theory and Julian spent 18 years in the oil indus- Simulation of Materials. Together with his wife, try as an international trader in London, Paris Carrie, he ran a French wine importing busi- and Los Angeles. Hoping to put his deal-mak- ness: the ultimate self-financing lifestyle hobby. ing skills to some educational use, he left in Julian’s reach at Imperial was far and 1992 to work with his alma mater, Imperial wide. But more importantly, he touched all College and help to devise, implement and our lives and many of us will miss greatly his guide a series of research-based multi-million friendship, passion and joie de vivre. iii Contents Student Experience Cohort IV’s visit to Culham 1 Reflections with Joseph Fallon 2-3 Cohort IV’s trip to Singapore 4 Professional Skills Courses Science Communication II 5 Authentity III 6 Career Planning II 7 Ethics III 8 Industrial engagement Tom Poole’s internship with Materials Design 9 Group Research Strategy Project 10 David Rugg from Rolls-Royce 11 Baker Hughes Highlight Seminar 12 Entrepreneurship - newsflo 13 Outreach The Outreach Report 14 The Confessions of Jassel 15 Solar Spark 16 Phoenix High School 17 Hermes 2014 18 CDT Festival of Science 19 Research Highlights Diffusion of kinks on dislocations in bcc metals 20 Dynamic dislocation dynamics for shock loading 21 Free energy of interacting charged defects 22 Hydrogen-enhanced localised plasticity 23 Optical properties of nanostructured materials 24 External Awards Andrea Greco’s TYC Christmas card 25 David Edmunds’ poster prize 26 Outstanding Achievement Awards 27 Prizes Materials Design Advanced Graduate Research Prize 28 Materials Design Graduate Research Prize 29 Outstanding Contribution Award 30 Visiting Professors Craig Carter & the Mathematica competition 31 Masterclasses Dr Martyn Sené 32 Sir William Atkinson 33 Accelrys 34 List of Publications 35 Directory 36-46 iv v Culham Calling ANDREA GRECO on how he learned to stop worrying and love nuclear fusion. Source: EFDA UST A FEW days before the end of the spring in fusion energy. Without the right materials, Jterm, Cohort IV had the opportunity to it will be impossible for the reactors to with- visit the Culham Centre for Fusion Energy stand the high temperatures and radiation (CCFE), the UK’s national laboratory for fu- damage resulting from fusion. sion research just outside Oxford. The visit to Culham highlighted the Students were given a guided tour important materials challenges related to the around the facilities of JET (Joint European development of fusion reactors, reinforcing Torus) - the world’s largest magnetic con- the role of theory and simulation in providing finement fusion experiment, where plasma invaluable insight into these problems. Such heated to 100 million degrees (hotter than problems will surely have to be overcome if the core of the sun) combines deuterium and there is to be a carbon-free energy future. tritium to make helium and release lots of en- ergy. JET is part of a roadmap designed to lead to the first working fusion power station Two TSM students are currently working closely within thirty years. with Culham on fusion-related materials-mod- The students attended engaging sem- elling projects - Tom Swinburne (Cohort II) and inars on the challenging problems related Marc Coury (Cohort III). CCFE is a key partner to the design and optimisation of materials of the TSM-CDT: Prof Sergei Dudarev (pictured which will play a key role in future research second from right) serves on the Advisory Board. 1 Back to the Future AS HIS PhD draws to a close, JOSEPH FALLON sat down with MUSAB KHAWaja for a look back on his time in the CDT. Q: You’re now in your fourth and final year in the the lecturers. And I think that’s one big advan- CDT, but where did it all start - how did you end up tage of the TSM-CDT – that when you do come doing a PhD? to make the decision about what project you do, A: Well, I left deciding exactly what I wanted to you’ve already met the supervisors and you un- do quite late whilst I was an undergraduate.