PhD Studentship: Developing Accurate Structural Models and Transferable Potentials for Multicomponent Glasses using Dissolve

Closing Date
Thursday, 30th September 2021

Project description: Glasses are used for a range of high-end technological applications including nuclear waste storage, bio-engineering, chemical sensing, defence and optical fibres and lasers.  However, the ability to use this versatile material to its full potential is limited by our understanding.  To suit each of these applications, glasses must be engineered to have the correct attributes.  By varying the types and amounts of modifier oxides (CaO, Na­2O etc) added to a glass, the structure of the glass network is altered, often leading to large changes in key properties such as durability, thermal stability and optical response.  For industrial applications, this often results in a complex glass composed of many different elements. A robust understanding of the roles of different modifiers in the structure, and therefore physical properties, of a glass would enable new compositions for specific applications to be designed rapidly. A wide range of structural techniques are required to study the network structure of glasses and computer modelling is a powerful method of synthesizing this wealth of data to gain structural insights.

Dissolve is a new code for simulating and interrogating total scattering data. It implements and builds upon the methodology of Empirical Potential Structure Refinement (EPSR) to provide next-generation tools for the treatment of multi-scale systems. However, while EPSR is used widely by the liquids community, it has not been extensively taken up by glass researchers.  This work will focus on adapting and developing the code for Dissolve to improve its suitability for use by glass scientists nationally and internationally and to better support the glass research program at ISIS. 

The PhD is co-funded by STFC and the student will work in close collaboration with Nottingham and ISIS researchers. 50% their time will be spent at ISIS, Rutherford Appleton Laboratories, Oxfordshire, working at a world leading neutron spallation source to perform relevant neutron experiments and develop code for use by a global community of materials researchers. For the remaining 50% of their time, they will be based at the University of Nottingham working in the Engineering Faculty with researchers to make and characterise glasses, carryout structural measurements, and apply the new code to develop insights into the structure of mid-infrared and bio-engineering glasses. As such this is an exciting opportunity to develop a mix of programming and practical lab skills and be involved from end-to-end in the development and application of new, much-needed, additions to a popular structural modelling technique.

The PhD position is available from 1st October 2021 and is funded for 3 years. The funding is for UK/eligible for home fees students only. This project will include the payment of tuition fees as well as a stipend equivalent to RCUK rates (currently at £15,609 p.a. tax free for 2021/22) awarded to the suitable candidate.

Supervisor 1: Emma Barney

Supervisor 2: Tristan Youngs (ISIS Neutron and Muon Spallation Source)

When applying for this studentship, please include the reference number (ENG1492) within the personal statement section of the application. This will help in ensuring your application is sent directly to the academic advertising the studentship. Applications with a CV, a brief statement of your research interests, and the names and email addresses of two referees should be sent to Dr Emma Barney, email: