Start date: 5th October 2015

Duration: 3.5 years

Atomistic materials simulations using methods derived from quantum theory (like density functional theory) can now routinely be used for systems containing up to tens of thousands of atoms. However, this is insufficient for certain defects like dislocations that require millions of atoms. In these cases, classical effective potentials, where all electronic degrees of freedom are treated implicitly, have been the gold standard. Unfortunately, the approximations used to obtain such effective potentials [1,2] are largely uncontrolled, and the uncertainty incurred on using them in simulations is unknown a priori. There are a number of approaches to quantify this uncertainty, for example by replacing a single potential by an ensemble of potentials that fulfil certain conditions [3]. This would allow predictive atomistic simulations that provide solid information about the validity and precision of the results.

In this project, you’ll explore uncertainty quantification in atomistic simulations with a particular focus on the uncertainties introduced by using an effective potential. This work links to simulation applications in the School of Engineering, and could focus on one of several materials of interest, e.g.:

• Microstructured silicon for thermoelectric applications.
• SiC power electronic devices.

For further details or to discuss an application informally, please contact Dr Peter Brommer by e-mailp.brommer<στο>warwick.ac.uk.

The Warwick Centre for Predictive Modelling (http://www.warwick.ac.uk/wcpm) provides a rich interdisciplinary research environment focussed on providing a framework for the application of predictive modelling and uncertainty quantification tools in science and engineering research. This project will also enjoy close connections with the openKIM project (https://openkim.org/).

References:

[1] P. Brommer and F. Gähler, Modell. Simul. Mater. Sci. Eng., 15(3), 295−304, (2007). doi:10.1088/0965-0393/15/3/008.

[2] P. Brommer et al., http://arxiv.org/abs/1411.5934

[3] S.L. Frederiksen et al, Phys. Rev. Lett. 93, 165501 (2004). doi:10.1103/PhysRevLett.93.165501

Eligibility:

This award is available to well-qualified UK students. Candidates should hold a 1st or 2.1 degree; the ideal candidate will have a Masters Degree in Engineering, Physics, or the Sciences.

The project involves computation and programming, and the candidate should have computational modelling skills. High-performance computing experience is beneficial.

Funding Details:

The Scholarship will pay an annual stipend at the standard rate (currently £14,140) and cover the UK tuition fees for 3.5 years.

How to apply:

To apply for this post you must submit your CV to the form shown below. Interviews will be held from the end of April 2015 onwards. Submit your CV tohttp://www2.warwick.ac.uk/fac/sci/eng/study/pg/funding/pb15

If you are successful at the interview you will be required to fulfil the entry requirements set by the University of Warwick. As soon as you have a University ID number you will be invited to upload your degree certificate, transcripts, and a personal statement that explains your specific research interests and why you should be considered for this award.