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Through the stone, bronze, and iron ages the discovery of new materials has chronicled human history. The coming of each age was sparked by the chance discovery of a new material. Even today, the development of new materials is a central enabler of new technologies. Electronic structure research in TCM has made the group ideally positioned to reach out to companies dependent on understanding and developing new materials. Below we describe two ongoing projects that have led to collaborations with industry: the Electronic structure DFT code CASTEP and a new approach to concurrent materials design.
CASTEP: Electronic structure DFT
CASTEP developed in TCM under Professor Mike Payne, is a software product which allows researchers to determine what the most stable structure of a new material is, what its surfaces look like and how the bulk and the surface behaves when exposed to different chemicals. CASTEP is widely used in the oil and gas, chemical and semiconductor manufacturing industries,where along with other techniques, it enhances the efficiency of processes,and it helps identify the origin of failures in devices and products. In 2013 the code passed $30 million in sales to industry.
The software is based on density functional theory, which is used to describe the systems of electrons in which the energy is directly related to the density of those particles. Researchers can "pour" electrons into the CASTEP box and the software works out how the electrons are distributed and, from this, determines the energy of the system. It can also tell whether the atoms are located where they should be or not, and can help to move the atoms to more favorable arrangements if desired. CASTEP can also predict many different spectra, such as infrared or nuclear magnetic resonance (NMR), allowing many different characteristics to be determined using a single piece of equipment.
Concurrent materials design
Many methods have been developed to accelerate the discovery of new materials: electronic structure, molecular dynamics, physically based models, and experimental databases. Dr Gareth Conduit has now developed the technology to juxtapose all these approaches into a single holistic materials design tool. The tool can automatically design a material with specified physical properties, and we have proven its accuracy by predicting several new alloy families that were subsequently experimentally verified. Each alloy has eight individual physical properties that match or exceed commercially available alternatives so they are now undergoing compliance testing and further development by Rolls-Royce plc.
With the materials design approach proven on metal
alloys, the group is now working with industrial partners
Rolls-Royce plc and Samsung Electronics to exploit first principles computational techniques to extend the materials design approach to other alloy systems, semiconductors, and beyond.