PhD Studentship: Computer Simulation of Nucleation of Inorganic Crystals

University of Sheffield - Materials Science and Engineering

A PhD is available to work with Dr Colin Freeman and Professor John Harding in the Materials Science and Engineering Department at the University of Sheffield.

Nucleation and crystallisation remains a major challenge in materials science. The early formation and growth of materials often controls their final structure and properties and yet remains poorly understood. The length and timescales of nucleation make it very challenging to study both experimentally and theoretically. If we are, however, to produce materials with the desired properties and reduce the environmental impact of synthesis we must better understand the nucleation process.

The project will use atomic scale computer simulations to develop an understanding of the nucleation of inorganic materials such as calcium carbonate and calcium sulphate. The focus will be on modelling the interface of nucleants with nuclei to identify key factors in stabilising nuclei formation. This will involve the development of novel sampling schemes and rare event methods to allow us to access the wide range of structures and overcome the large energy barriers in crystal formation.

The successful candidate will join the group of Professor John Harding and Dr Colin Freeman who use atomic simulation methods to study a range of different material systems including biominerals, functional ceramics and alloys. The PhD candidate will be part of a major EPSRC-funded consortium with international partners whose objective is to develop new ways to control crystallisation. Cutting-edge experiment and modelling techniques will need to be developed to understand how inorganic crystals nucleate and grow.

Applications are invited from undergraduate students with a good degree in chemistry, physics, material science or similar discipline.


This studentship will pay tuition fees in full and a stipend for living expenses for 3 years. This stipend will be at the RCUK minimum which for the 2018/19 year is £14,777. This figure may rise in line with inflation in subsequent years.

To be eligible, you must be a UK/ EU citizen who has been resident in the UK for at least 3 years prior to starting the degree.

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