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Multiscale modelling of novel two-dimensional materials

Project Description

Over the last few years novel two-dimensional (2D) materials and nanoscopically thin heteroepitaxial overlayers have attracted intense attention due to their unusual properties and important technological applications. Many physical properties of these systems such as thermal conductivity and electrical transport are intimately coupled to the large scale mechanical and structural properties of the materials. However, modelling such properties is a formidable challenge due to a wide span of length and time scales involved. In this project, we will carry out theoretical and computational multi-scale modelling of novel 2D materials comprising multiple components (such as hexagonal Boron nitride, Molybdenum disulfide etc.) based on the Phase Field Crystal (PFC) model combined with standard microscopic modelling methods such as classical Molecular Dynamics.

The PFC framework allows one to reach diffusive time scales for structural relaxation of the materials at the atomic scale, which facilitates quantitative characterisation of domain walls, dislocations, grain boundaries, and strain-driven self-organisation up to almost micron length scales. This allows us to study e.g. thermal conduction and electrical transport in realistic multi-grain systems. To this end, we will also consider applying machine-learned potential functions for selected 2D materials. A good background in theoretical (condensed) matter physics and/or applied mathematics is required, and some experience with numerical simulation methods is desirable.

Find out more: For our recent works in this field, please see e.g. and

Entry requirements

Applicants should have, or expect to achieve, at least a 2:1 Honours degree (or equivalent) in Applied Mathematics, Theoretical Physics or Materials Science.

A relevant Master's degree and / or experience in one or more of the following will be an advantage: Applied Mathematics, Theoretical Physics or Materials Science.

Entry requirements part two. All students must also meet the minimum English Language requirements:

How to apply

All applications are made online, please select the school/department name under the programme name section and include the quote reference number MM/TAN-Un1/2019:

Funding Notes

This is an open call for candidates who are sponsored or who have their own funding. If you do not have funding, you may still apply, however Institutional funding is not guaranteed. Outstanding candidates (UK/EU/International) without funding will be considered for funding opportunities which may become available in the School.

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