Complete thermodynamic description of alloys to extreme pressure and temperature

Applications are invited to a PhD student position in the research group of Albert Bartók-Pártay. The project is jointly funded by EPSRC and AWE, offering a 4-year fully funded studentship.

The aim of the proposed PhD is to develop a first-principles theoretical and computational scheme that provides a complete thermodynamic description of metals and alloys from ambient to extreme conditions. This project will include the calculation of free energy, latent heat, equation of state and determining phase boundaries.

The calculation of these thermodynamic properties, especially in the high-temperature regime, require extensive sampling, making the use of ab initio calculations - which are highly desirable due to their accuracy and transferability - computationally unfeasible. Surrogate models based on machine learning approaches have a high potential in these applications, but are challenging to fit due to the complex energy landscape of multi-component alloy systems. Another challenge lies in the identification of the thermodynamically stable phases at high temperatures and pressures, in regions of the phase diagram that have not been explored experimentally.

This project provides an excellent opportunity for a student, not only to drive the development of a new modelling protocol, but also to gain experience in state-of-the-art simulation techniques. The project will bring together phase discovery methods, thermodynamics calculations, fitting of machine learning potentials and the generation of ab initio databases. The project will use national and international-scale high-performance computing facilities. Enhanced data analysis and visualisation tools will be applied.

The University of Warwick has an active computational materials research community spanning across the Chemistry, Physics, Mathematics and Engineering departments in Warwick. The project will be conducted in collaboration with the industrial partner, AWE, with opportunities for visits and placements at AWE, as well as participation in AWE organized student events.

This project is suitable for students with a background in the physical sciences (chemistry, physics or materials science) and the successful applicants will have a minimum of a 2:1 first degree in a relevant discipline/subject area. The project start date is October 2022

For further details please contact Dr. Albert Bartók-Pártay: Albert.Bartok-Partay@warwick.ac.uk