Location: University of Cambridge (1 position) and University of Warwick (1 position)

Salary: £28,695 to £37,394 pa.

Duration: 3 years, or until 31st June 2018, subject to initial probationary period.

Start Date:1st May - 31st June 2015

Two PDRA positions are available within an EPSRC funded project on modelling the structure, dynamics, functionality and spectroscopy of CNT-encapsulated nanowires.

The research will adapt modern paradigms in computational materials modelling to study carbon nanotube (CNT) encapsulated 1D crystals, with emphasis on electronic, spectroscopic and functional properties for connection to experiment. Our multiscale approach will encompass both ab initio and semi-empirical atomistic modelling, focussing on systems which undergo structural transitions in response to external stimuli. We will compute thermodynamic and kinetic properties of this these transitions to assess their utility for possible application in nano-mechanical/optical devices, and identify associated spectroscopic signatures.

The Cambridge position will focus on ab initio structure prediction and theoretical spectroscopy (Raman and EELS calculations), within the research group of Dr Andrew Morris. The Warwick position will be based in the group of Dr David Quigley, focussing on development of simplified structural models, and the simulation of nano-crystalline phase transitions via long timescale and advanced sampling techniques. Both positions will involve close collaboration with the experimental group of Dr Jeremy Sloan at Warwick (via simulation of HRTEM images and electron beam effects), and with Dr Peter Brommer in the Warwick Centre for Predictive Modelling. Regular collaborative visits will take place between the two institutions.

The successful candidates will:

• Undertake the above research under the supervision of Drs Quigley and Morris.
• Participate in group seminars, meetings, collaborations, and other intellectual activities.
• Assist with supervision of PhD students affiliated to the project.
• Travel between UoC and UoW and to overseas collaborators in Montreal.
• Prepare publications and present work at international conferences.

Applicants must have (or expect to shortly obtain) a PhD in a relevant area of computational physics, materials modelling or other relevant discipline. Experience in electronic structure calculations (Cambridge), materials modelling (Warwick), computer simulations and scientific programing is highly desirable. Experience with using and modifying electronic structure codes (CASTEP/Quantum Espresso and others) and/or atomistic simulation packages (DL_POLY/LAMMPS) is also highly desirable. Candidates should be fluent in written and spoken English with an emerging track record of peer-reviewed publications.

Informal enquiries may be directed to Dr Andrew Morris [email protected], or Dr David Quigley [email protected]. Follow the links for more details and to apply online for the Cambridge position: http://www.jobs.cam.ac.uk/job/6631/ and Warwick position: http://goo.gl/3e9ztG. Applications for either or both positions are welcome.