Support for the UKCP consortium

Lead Research Organisation: Imperial College London
Department Name: Materials

Abstract

Many technological advances in modern day life are dependent upon the development of new materials or better control and understanding of existing materials. Understanding the detailed properties of materials has therefore never been more important. The development of high quality computer simulation techniques has played an increasing significant role in this endeavour over recent years. The UK has been at the forefront of this new wave, and the UKCP consortium has played an important part, in both developing computer codes and algorithms, and exploiting these new advances to increase our understanding of many industrially relevant materials and processes.

The preferred mechanism for providing computational resources on HECToR is via HPC Consortia, and UKCP is onesuch, containing 19 different nodes. Each node is a different University Department and is represented by one key academic - see the "Linked Proposals" or the Track Record for a complete list of current members of UKCP. This proposal seeks computational support for a large body of research (see "Other Support") with a substantial allocation of HECToR resources and also the support of a named PDRA. The PDRA will assist with training and supporting different members of the consortium in using the principle codes used within the consortium (e.g. CASTEP), and also develop some of the new code features required to complete some of these projects.

The research described in this proposal will make significant impacts on many areas of future technology, such as the development of improved materials for battery electrodes, solar cells and hydrogen-storage materials, each of which will help the move towards zero-pollution cars in the future. Some very applied parts of the proposal will study superalloys for use in engine turbine blades, or the properties of glasses used for storing nuclear waste materials. Other parts of the proposal will study the structure of materials with high accuracy, including subtle effects like dispersion forces and quantum nuclear effects, which may lead to better materials in the future. Other projects focus on a better understanding of existing materials, such as the interaction of proteins and DNA, or the operation of ligand-gated ion channels in cells.

As part of this proposal, the researchers will have to develop new algorithms and theoretical improvements that will increase our simulation abilities, either by increasing the accuracy and reliability of calculations, or by enabling us to simulate bigger systems for longer. These will enable the next generation of simulations and further widen our computational horizons.

The research proposed does not easily fit into any of the traditional categories of 'physics' or 'chemistry' etc. Instead, the UKCP is a multi-disciplinary consortium using a common theoretical foundation to advance many different areas of materials-based science which has the potential for significant impact both in the short and long-term.
 
Description The use of some of this high-performance computing has enabled us to calculated the heat capacity and thermal expansion of a compound up to its melting point. We have developed a way of doing this by combining the most accurate methodology available (DFT) for calculating total energy, electronic structure and vibration frequencies with the methodology of empirical interatomic potentials that are fitted to a reference set DFT calculations. Extensive tests for calculating interfacial free energies by the technique of metadynamics revealed that the convergence was more difficult than previously thought, but this could be overcome by obtaining better statistics.
We have also predicted the spontaneous formation of interstitials in ZrC at temperatures a few hundred degrees below the melting point, which makes a measurable difference to the free energy.
Exploitation Route The free-energy methodology we developed (and continue to improve) for high temperature thermodynamic properties is already being taken by other groups, and has attracted interest from the companies ThermoCalc and FactSage, who market software for the calculation of phase diagrams and other properties.
Sectors Energy,Manufacturing, including Industrial Biotechology,Transport

 
Description Support for the UKCP consortium
Amount £11,378 (GBP)
Funding ID EP/P022030/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 04/2017 
End 03/2021
 
Description MPIE Düsseldorf 
Organisation Max Planck Society
Department Max Planck Institute for Iron Research
Country Germany 
Sector Charity/Non Profit 
PI Contribution Jointly developed a theory for calculations of anharmonic free energy with DFT accuracy, contributed to analysis and physical interpretation of simulations.
Collaborator Contribution Jointly developed a theory for calculations of anharmonic free energy with DFT accuracy, contributed to analysis and physical interpretation of simulations.
Impact Physics, Chemistry, Materials Science
Start Year 2014