PhD Research Project

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EngSci-MATS-113: Modelling and Prediction of Crystal Structures

Institution:

University of Southampton

Dept/School/Faculty:

Engineering & The Environment

PhD Supervisor:

Dr D. Kramer

Application Deadline:

Applications accepted all year round

Funding Availability:

Funded PhD Project (European/UK Students Only)

PhD Research Project

Materials properties are ultimately defined by the atomic structure. Structure-property relationships are, therefore, of intense interest in materials science and engineering. The ability to predict the structure of materials would open the door to true virtual materials design. But the complexity of the task prevents direct prediction from First Principles alone. A viable approach to structure prediction takes advantage of known information by capturing the complex many-body physics that drive structure formation in a statistical sense. Indeed, it is becoming increasingly important to be able to statistically model the structure of materials in order to be able to answer fundamental questions about the driving force behind formation, design, modification, and manufacturing scale-up.

This PhD work initially involves research into the application of statistical approaches to predicting framework structures. Work would then progress on to statistical description of crystal structures to recognise trends and quantitatively answer questions governing the fundamental driving forces behind crystal structure formation. This latter work may then in turn assist in the ranking of putative crystal structures.

The project overlaps with several research groups in Southampton, interested in the prediction and statistical modelling of crystal structures, including experimental and theoretical approaches. The special interest group spans three faculties providing a highly interdisciplinary environment comprising: Chemistry (Dr’s Coles and Day - organic and pharmaceutical-like structures); Engineering (Dr Kramer - framework materials for electrochemical applications); and Statistics (Dr Woods - statistical modelling of materials).

The successful applicant has demonstrated his/her passion for Science with an outstanding degree (First or equivalent), enjoys working at the interface between disciplines, is a team-player, and is equally motivated by a desire to unravel natures mysteries and impact society for the better. Strong theoretical and analytical skills as well as aptitude for computational work are a plus.

This project is being offered as a potential project area for the complex systems simulation doctoral training centre at the University of Southampton, please see: http://www.icss.soton.ac.uk/ for more details on the doctoral programme and the full application process

If you wish to discuss any details of the project informally, please contact Dr. Denis Kramer, Engineering Materials research group, Email: d.kramer@soton.ac.uk, Tel: +44 (0) 2380 59 8410.

Research Assessment Exercise (RAE) 2008 Results

Unit of Assessment: Mechanical, Aeronautical and Manufacturing Engineering				What is the RAE?
FTE Category A Staff Submitted	4*	3*	2*	1*	U/C
132.49	15%	45%	35%	5%	0%