Finite temperature magnetic properties of materials

About the Project

Magnetic materials are ubiquitous in modern technology. They form the basis for power generators and motors, for data storage, and with spintronics they offer the potential to revolutionize computing in the future. Hence there is a lot of demand for new magnetic materials with bespoke properties.

The traditional approach to material development, of trial and error, is slow and expensive. Hence there is a lot of interest in new computational techniques that can predict the properties of a material without need for experimental synthesis and measurement.

Density functional theory (DFT) is a powerful quantum mechanical tool for simulating the electronic and physical properties of materials, and it has been implemented in a range of simulation software, such as the CASTEP program developed at York. In recent years, CASTEP has gained the capability to model non-collinear magnetism in materials, which opens up the possibility to study advanced magnetic materials. However, all of these calculations are done for a system at T=0 K, and thermal effects are not included.

In this project, you will take an existing CASTEP materials discovery tool, the CASTEP-CHGA, and adapt it to simulating the finite temperature properties of a material, including the magnetic properties. This may involve developing and training a Machine Learning model to the DFT calculations in order to achieve the necessary speed, in order to be able to search the stoichiometry space.

How to apply:

Applicants should apply via the University’s online application system. Please read the application guidance first so that you understand the various steps in the application process. For funding opportunities please see the Fees and Funding page.

Funding Notes

This is a self-funded project and you will need to have sufficient funds in place (eg from scholarships, personal funds and/or other sources) to cover the tuition fees and living expenses for the duration of the research degree programme.