EPSRC Centre for Doctoral Training in Theory and Simulation of Materials

Lead Research Organisation: Imperial College London
Department Name: Dept of Physics

Abstract

The mission of the EPSRC CDT in Theory and Simulation of Materials (TSM) is to create a generation of scientists and engineers with the theoretical and computational abilities to model properties and processes within materials across a range of length- and time-scales. It aims to provide a multidisciplinary training to meet the need for versatile researchers capable of using the whole range of tools available to provide a holistic treatment of materials challenges relevant to industry and academe.
The impact of materials on our economy is both vast in its scope and deep in its reach, since it is materials that place practical limits on the efficiency, reliability and cost of almost all modern technologies. These include: energy generation from nuclear and renewable sources; energy storage and supply; land-based and air transportation; electronic and optical devices; defence and security; healthcare; the environment.
In recent years there have been significant advances in the predictive capability of computational tools for TSM. By providing fundamental understanding of underlying physical processes and mechanisms TSM is an indispensable pillar of modern research on materials. Computational materials science and engineering is changing how new materials are discovered, developed, and applied, from the macroscale to the nanoscale.
Citation statistics show that research activity in TSM is growing at about twice the average rate for all fields. At the same time industrial demand for skills in TSM is also growing. A recent report presented evidence that a sizeable fraction of the 650 top companies worldwide by R&D spend in sectors relevant to materials have in-house staff working on TSM. The translation of TSM from academic inventors to industrial users has resulted from professional software development producing reliable tools with accessible interfaces.
Training is a critical issue worldwide, both due to the limited computer programming skills of graduates and the multidisciplinary nature of research in materials. Many important phenomena in materials involve processes that take place over a range of length- and time-scales. However UK doctoral training in computational science typically focuses on single codes covering just one scale. There is an urgent need to train a new generation of doctoral students who are both confident and competent in using tools and theory across the scales from the level of electronic structure (physics and chemistry), through microstructure (materials science) to the continuum level (engineering). Versatile researchers like this are sought by industry because they can identify and use the right tools to treat problems comprehensively.
The research theme of the TSM-CDT is therefore "bridging length- and time-scales". For their research projects students will have two supervisors working at complementary scales, normally from different departments, bringing together the perspectives of two disciplines on a common problem. This approach has already created new collaborations across nine departments at Imperial and further afield through the Thomas Young Centre, the London Centre for TSM.
The CDT has adopted a 1+3 training model, consisting of a 12-month Master's in TSM in year 1 followed by the PhD in years 2-4. The aim of the Master's is to provide a rigorous training in theoretical methods and simulation techniques. It is multidisciplinary in nature, taught by staff from six departments and it is the only course of its kind in the UK.
Cohort building is promoted by the Master's course, and the ethos of the CDT encourages collaboration and student ownership of the programme. The network provided by the cohort ensures that students appreciate the wider context of their research projects across disciplines. The student experience is further enhanced by bespoke professional skills courses, outreach activities, master classes and the option to work on projects with industry.

Planned Impact

The impact of the EPSRC CDT in Theory & Simulation of Materials (TSM) will be made through the generation of scientists and engineers that it creates, who will have the theoretical and computational abilities to model properties and processes within materials across a range of length and time scales. There are three main elements to the impact that the CDT will achieve.

1. Meeting the need for core underlying skills and capability

The impact of materials on our economy is both vast in its scope and deep in its reach, since it is materials that place practical limits on the efficiency, reliability and cost of almost all modern technologies. The predictive capability and fundamental understanding provided by computational tools based on physical principles have established TSM as an indispensable pillar that underpins modern research on materials.

For example, the metal industry generates almost half of all EU manufacturing value, ie about 3.5bn euros/day. Any improvement in the properties or processing of these materials has a significant economic impact. However the "hollowing out" of metallurgy in UK materials science is widely recognised, and is particularly acute in theoretical metal physics, which has been in decline in the UK since the 1960s. This CDT seeks to restore this capability by providing mathematically able scientists and engineers with the rigorous training in materials physics needed to tackle the contemporary challenges of alloy development. This is needed, eg, to improve the efficiency of jet engines and to find structural materials capable of withstanding the radiation damage in a fusion reactor.

2. Engaging with a strong user pull

Global activity in TSM is growing rapidly. The web resource nanoHUB.org offers a wide range of simulation tools and training resources. There are currently 10000 users of these tools, of whom 8% come from industry. By comparison, around 650 of the top 1400 companies worldwide by R&D spend are based in industries to which TSM is relevant, suggesting that a significant fraction have in-house staff using tools for TSM.

This strong user pull is reflected in the engagement with the key partners for this call. Materials Design have recognised our students as their future employees and customers. They will provide every student with a copy of their software and participate in the Group Programming Projects to ensure that our students receive the best possible training in professional software development. Rolls-Royce, Baker Hughes, BP & Culham Centre for Fusion Energy are already involved in the delivery of the CDT programme and recognise that expertise in TSM is critical to their missions. The students trained by the TSM-CDT will be highly sought after by industry, and there is absorptive capacity for more than the 75 that would graduate from a second set of 5 cohorts.

3. Encouraging culture change

UK doctoral training in computational materials science typically focuses on single codes to study one aspect of a problem. There is an urgent need to train a new generation of doctoral students who are both confident and competent in using tools and theory across the scales from the level of electronic structure (physics and chemistry), through microstructure (materials science) to the continuum level (engineering). Versatile researchers like this are sought by industry because they can identify and use the right tools to tackle problems comprehensively.

The research theme of the TSM-CDT is "bridging length and time scales." For their research projects students will have two supervisors working at complementary scales, normally from different departments, bringing together the perspectives of two disciplines on a common problem. This approach has already created new collaborations across the participating departments at Imperial and further afield, significantly changing the culture of research in TSM by breaking down the barriers between the traditional silos.

Publications


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