Using Interfaces to Create New Materials: Predicting New Material Structures and Phases, in Constrained Systems Using Theoretical and Computational Methods - Phsyics - EPSRC DTP funded PhD Studentship Ref: 2934

About the award

This project is one of a number funded by the Engineering and Physical Sciences Research Council (EPSRC) Doctoral Training Partnership to commence in September 2018. This project is in direct competition with others for funding; the projects which receive the best applicants will be awarded the funding.

The studentships will provide funding for a stipend which is currently £14,553 per annum for 2017-2018. It will provide research costs and UK/EU tuition fees at Research Council UK rates for 42 months (3.5 years) for full-time students, pro rata for part-time students.

Please note that of the total number of projects within the competition, up to 15 studentships will be filled.

Dr Steven Hepplestone, University of Exeter
Professor Mikhail Portnoi
, University of Exeter

Streatham Campus, Exeter

Project Description
This EPSRC Theoretical Computational Physics project will lead the search for new materials.  It will be based on the latest in computational and theoretical atomic scale physics.  Recent years has led to an explosion in the discovery of new materials, mainly based on first principles calculations, but also using empirical approaches such as Tersoff or Lennard jones potentials to find the ground state structures.  These new phases of matter had not always been seen in nature before due to their complexity or the ground energy state of the system being heavily influenced by outside effects such a strain.  Recently, the effects of interfaces, and adjoining systems has been show to allow (through strain and growth constraints) new phases of matter which would be metastable in isolation.  This has created new two-dimensional and three-dimensional systems which attractive properties not previously seen such as low contact resistance, or unusual topological effects.  What is needed is a systematic methodology which can be applied to find potential candidate systems which form at the interface between two well understood solids.

The PhD studentship will be explore using both first principle calculations and empirical potentials, the constrained dynamics of interfaces, in order to develop a high throughput methodology capable of finding these new materials.  By constraining the our new atomic structures between two known materials, and calculating the stability of different atomic structures between two bulk layers, this project will show a new range of previously unrealised materials. 

This project will be a theoretical physics project which is part computational and part analytical.  

A significant amount of the project will be computational, with flexibility to consider the analytical consequences for the interface construction and its effects on many body theory in subsequent years.  The student will be developing a structure prediction theory, based upon atomics subjected to constraints from the surrounding systems and symmetry operations to create and validate new materials.  This will involve large scale computational methods to and using highly parrallelised computational resources to develop this project.  The project will also explore the fundamental clash between periodic and non-periodic boundary conditions and how these two pictures can be accounted for in quantum mechanics.  Experience with theoretical physics, computational physics, physical chemistry, computational chemistry and/or material science is highly desired.   The student will need to be able to program to a high level (indicated by module scores).  During the course of this project, several opportunities to present research findings at a national and international conferences will be available, allowing the student to travel abroad with typical destinations involving Europe and the United States

Entry Requirements
You should have or expect to achieve at least a 2:1 Honours degree, or equivalent, in Theoretical Physics, Computer Science or Applied Mathematics.  Experience in material physics, energy and advanced mathematics is also desirable.

If English is not your first language you will need to meet the English language requirements and provide proof of proficiency. Click here for more information and a list of acceptable alternative tests.

The majority of the studentships are available for applicants who are ordinarily resident in the UK and are classed as UK/EU for tuition fee purposes.  If you have not resided in the UK for at least 3 years prior to the start of the studentship, you are not eligible for a maintenance allowance so you would need an alternative source of funding for living costs. To be eligible for fees-only funding you must be ordinarily resident in a member state of the EU.  For information on EPSRC residency criteria click here.

Applicants who are classed as International for tuition fee purposes are NOT eligible for funding. International students interested in studying at the University of Exeter should search our funding database for alternative options.


Application deadline:10th January 2018
Value:3.5 year studentship: UK/EU tuition fees and an annual maintenance allowance at current Research Council rate. Current rate of £14,553 per year.
Duration of award:per year
Contact: Doctoral

How to apply

You will be required to upload the following documents:
•       CV
•       Letter of application outlining your academic interests, prior research experience and reasons for wishing to
        undertake the project.
•       Transcript(s) giving full details of subjects studied and grades/marks obtained.  This should be an interim
        transcript if you are still studying.
•       If you are not a national of a majority English-speaking country you will need to submit evidence of your current
        proficiency in English.  For further details of the University’s English language requirements please see

The closing date for applications is midnight (GMT) on Wednesday 10 January 2018.  Interviews will be held at the University of Exeter in late February 2018.

If you have any general enquiries about the application process please email:
Project-specific queries should be directed to the supervisor.

During the application process, the University may need to make certain disclosures of your personal data to third parties to be able to administer your application, carry out interviews and select candidates.  These are not limited to, but may include disclosures to:

• the selection panel and/or management board or equivalent of the relevant programme, which is likely to include staff from one or more other HEIs;
• administrative staff at one or more other HEIs participating in the relevant programme.

Such disclosures will always be kept to the minimum amount of personal data required for the specific purpose. Your sensitive personal data (relating to disability and race/ethnicity) will not be disclosed without your explicit consent.