Moore's Law states that the number of active components on an microchip doubles every 18 months. Variants of this Law can be applied to many measures of computer performance, such as memory and hard disk capacity, and to reductions in the cost of computations. Remarkably, Moore's Law has applied for over 50 years during which time computer speeds have increased by a factor of more than 1 billion! This remarkable rise of computational power has affected all of our lives in profound ways, through the widespread usage of computers, the internet and portable electronic devices, such as smartphones and tablets. Unfortunately, Moore's Law is not a fundamental law of nature, and sustaining this extraordinary rate of progress requires continuous hard work and investment in new technologies most of which relate to advances in our understanding and ability to control the properties of materials. Computer software plays an important role in enhancing computational performance and in many cases it has been found that for every factor of 10 increase in computational performance achieved by faster hardware, improved software has further increased computational performance by a factor of 100. Furthermore, improved software is also essential for extending the range of physical properties and processes which can be studied computationally. Our EPSRC Centre for Doctoral Training in Computational Methods for Materials Science aims to provide training in numerical methods and modern software development techniques so that the students in the CDT are capable of developing innovative new software which can be used, for instance, to help design new materials and understand the complex processes that occur in materials. The UK, and in particular Cambridge, has been a pioneer in both software and hardware since the earliest programmable computers, and through this strategic investment we aim to ensure that this lead is sustained well into the future.

To achieve carbon reduction targets as we move increasingly away from the use of fossil fuels, the infrastructure of electricity generation and transport will change as wind generation and electric vehicles become more important. Both of these require very specific materials, the so-called E-tech elements, and the ability of the mining industry to supply these is a matter of strategic significance. The provision of new technology on the required scale carries a significant risk of failure to secure materials needed to deliver the politically-agreed targets. Our proposal sets out to develop a generic approach to understanding and modelling the supply chain through Material Flow Analysis, uniquely adding a geological component with associated spatial visualisation and uncertainty. We will use standard methodology (ISO 14041), which is part of the ISO 14001 family; and these management systems are familiar to stakeholders. We add to these layers descriptions of geological (and so geographical) distribution of sources of selected E-tech elements, following through to consider the implications of space (geographical location) and time (including lead times from exploration through mining to product) at all stages of the supply chain. Using this approach, we will produce a tool that enables users to understand where bottlenecks arise in the supply chain, informing decisions that relate to resource use that include end-of-life recovery of these elements and providing constraints that inform policy makers. Our proposal involves close liaison with key representatives of non-academic users of E-tech elements.

Hydrogen is the lightest of the elements and has some remarkable properties and uses. Its isotopes will provide the nuclear fusion fuel for humanity in the next half century. Even now, it is probably the cleanest available fuel for motor cars and its extraction from sea water using solar power and subsequent transport around the globe is mooted as a potential solutions to our energy crisis. Because of its atomic size, hydrogen is not easy to contain as it diffuses readily through the lattice of solid materials, frequently by quantum mechanical tunnelling. The problem has a darker side; hydrogen has been known for over a hundred years to cause catastrophic failure in high strength steels. All welders know to keep their manual metal arc electrodes dry to avoid the generation of hydrogen from the decomposition of water during welding. The alloys resulting from our experiments and modelling will impact directly on the fuel efficiency of the next generation of automobiles, the service lifetimes of wind turbines and pipelines and lead to the development of new valve gear, and hydrogen handling and transport systems. We expect this to lead to improved profitability of our project partners and the sustainability of UK industry. The project will develop new design procedures for ultra-high strength steels that resist embrittlement due to the presence of hydrogen for use in the above applications . This will be achieved through a series of advances in materials characterisation, testing and modelling. New experimental techniques will be developed to identify the structure of defects in engineering alloys and how they trap hydrogen. Understanding this trapping process is a key step in understanding how and why hydrogen embrittles steels. A range of modelling techniques from the atomistic through to the continuum will be developed and employed to provide detailed information about the embrittling mechanisms and how these depend on the steel microstructure. This will allow microstructures to be identified that are resistant to hydrogen embrittlement. This information will be employed to guide the development of new procedures for the design of alloys and heat treatments that result in steels that are resistant to attack by hydrogen. These techniques will be validated by processing a range of new alloys designed using our new methodology and examining their mechanical performance in the presence of hydrogen.

A wide range of forming techniques have been developed for composites. There is a correspondingly large number of composite materials available, e.g. dry material or material pre-impregnated with resin, while the textile architecture can take many forms such as unidirectional or woven. A key motivation for introduction of these processes is increased automation, giving reduced cycle time and cost and increased repeatability and quality. However the development of the appropriate material and process for a given application has often proved problematic, with process development being a costly, empirical activity with a rather uncertain chance of success. The goal of this project is to gain a fundamental scientific understanding of friction in composites forming, to develop standard tests which capture the appropriate mechanisms, and to demonstrate how these tests and models can be applied to manufacture of a case-study component. The value of the research will be demonstrated by application of the experiments and modelling to the case study component to quantify potential improvements in product quality. Uni-directional and woven carbon will be used in dry form and as pre-prepreg. Friction between the tool or vacuum bag and the composite and between plies will be considered. Processing routes that will be explored will be a consolidation-type of deformation and a draping-type of deformation. In both cases idealised forms of geometry will first be used to gain the underlying scientific understanding. Observations of the contact conditions in laboratory-scale tests will be used to uncover the mechanisms leading to friction in composites forming. Tribological models of the contact between the various elements (tool to ply and ply to ply) will be developed and validated via tribological lab experiments. Standardised tests will developed to measure friction in a way that replicates the mechanisms found in the tribological tests. A case study geometry will be used to understand the implications for forming of components. The work will be in close collaboration with the industrial partners who will assist with supply of materials, definition of appropriate tests methods and help with the case study formulation and implementation.

177 million tonnes of virgin aggregates, 15 million tonnes of cement and 2 billion bricks were used to build houses, civic and commercial buildings, roads and railways, etc, in the UK in 2016. Meanwhile, 64 million tonnes of waste arose from construction and demolition. Materials from construction and demolition are mainly managed by down-cycling with loss of the value imparted to them by energy-intensive and polluting manufacturing processes; for example, high value concrete is broken down into low value aggregate. Environmental damage is associated with the whole linear life cycles of mineral-based construction materials, and includes scarring of the landscape and habitat destruction when minerals are extracted from the earth; depletion of mineral and energy resources; and water use and emission of greenhouse gases and other pollutants to air, land and water, during extraction, processing, use and demolition. It is important to take action now, to return materials to the resource loop in a Circular Economy, and reduce the amount of extraction from the earth, as the amount we build increases each year. For example, the UK plans spend £600 billion to build infrastructure in the next decade. The UKRI National Interdisciplinary Circular Economy Research Centre for Mineral-based Construction Materials therefore aims to do more with less mineral-based construction materials, to reduce costs to industry, reduce waste and pollution, and benefit the natural environment that we depend on. There is potential for mineral-based construction materials to be reused and recycled at higher value, for example, by refurbishing rather than demolishing, or by building using reusable modules that can be taken apart rather than demolished, so all the energy that went into making them isn't wasted. It may also be possible to substitute minerals from natural sources by other types of mineral wastes, such as the 76 million tonnes of waste arising from excavation and quarrying, 14 million tonnes of mineral wastes that come from other industries, or 4 billion tonnes of historical mining wastes. We can also be more frugal in our use of mineral-based construction materials, by designing materials, products and structures to use less primary raw materials, last longer, and be suitable for repurposing rather than demolition, and using new manufacturing techniques. First, our research will try to better understand how mineral-based construction materials flow through the economy, over all the stages of their life cycle, including extraction, processing, manufacture, and end-of-life. The Centre will work to support the National Materials Database planned by the Office of National Statistics, which will capture how, where and when materials are used and waste arises, so that we have the information to improve this system. We will also study how any changes we might make to practices around minerals use would affect the environment and the economy, such as greenhouse gas emissions, costs to businesses, or jobs. Second, we will work on technical improvements that we can make in design of mineral-based products and structures, and in all the life-cycle stages of mineral-based construction materials. Third, we will look at how changes in current business models and practices could support use of less mineral-based construction materials, such as how they might be able to move more quickly to new technologies, or how they might use digital technologies to keep track of materials. We will explore how the government can support these changes, and how we can provide education so that everyone working in this system understands what they need to do. In the first 4 years of our Centre, 15 postdoctoral researchers will gain research experience working in the universities for 2y and will then work with an industrial collaborator for a year, to implement the results of their research. More than 20 PhD and 30 MSc students will also be trained in the Centre.