Support for the UK Car-Parrinello Consortium
Lead Research Organisation:
University of Edinburgh
Department Name: Sch of Physics and Astronomy
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 research described in this proposal will make significant impacts on many areas of future technology, such as the development of new materials for hydrogen storage which will be necessary for zero-pollution cars in the future, the development of new materials for alternative computer memory technologies, and the development of new carbon-based nano-sized electronic components that could replace silicon altogether.Other parts of this proposal seek 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.
Organisations
Publications
Li X
(2021)
First principles study of dense and metallic nitric sulfur hydrides.
in Communications chemistry
Tegner B
(2012)
Pseudopotential errors in titanium
in Computational Materials Science
Massani B
(2022)
Ammonia Mono Hydrate IV: An Attempted Structure Solution
in Crystals
Husband R
(2013)
Phase transitions in europium at high pressures
in High Pressure Research
Marqués M
(2009)
Nature and stability of ice X
in High Pressure Research
Ackland G
(2014)
Efficacious calculation of Raman spectra in high pressure hydrogen
in High Pressure Research
Malerba L
(2010)
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
in Journal of Nuclear Materials
Brodrick J
(2014)
Mechanism for radiation damage resistance in yttrium oxide dispersion strengthened steels
in Journal of Nuclear Materials
Zhu L
(2013)
Trapping of interstitial defects: filling the gap between the experimental measurements and DFT calculations.
in Journal of physics. Condensed matter : an Institute of Physics journal
Husband R
(2012)
The Structure of Eu-III
in Journal of Physics: Conference Series
Description | Under high pressure, simple metals adopt very complicated crystal structures. The electronic behaviour goes from being good electrical conductors, to poor conductors, and in some cases insulators. the appearance goes from shiny to matt, red (in lithium) or even transparent (sodium). More practically, we were able to apply the same techniques to look at steels subject to irradiation damage, and introduce new design criteria to make steel more resistant to radiation, which in turn allows power stations with far longer lifetimes to be built. This grant allowed us to understand why this happens by providing computer time for the necessary quantum mechanical calculations. |
Exploitation Route | Design of radiation resistant materials for spacecraft and power stations, both fission and fusion, Further experiments on high pressure elements. |
Sectors | Aerospace, Defence and Marine,Energy,Other |
URL | https://www2.ph.ed.ac.uk/~gja/ |
Description | Interpretation of experimental Raman Spectrum |
First Year Of Impact | 2014 |
Sector | Chemicals |
Impact Types | Cultural |
Description | FP7 |
Amount | € 13,596,130 (EUR) |
Funding ID | 232612 |
Organisation | European Commission |
Department | Seventh Framework Programme (FP7) |
Sector | Public |
Country | European Union (EU) |
Start | 03/2009 |
End | 12/2013 |
Description | FP7-EURATOM-FISSION |
Amount | € 13,959,123 (EUR) |
Funding ID | 212175 |
Organisation | European Commission |
Department | Seventh Framework Programme (FP7) |
Sector | Public |
Country | European Union (EU) |
Start | 02/2008 |
End | 10/2013 |
Description | MC Actions EU - ITN |
Amount | € 2,000,000 (EUR) |
Funding ID | MAMINA |
Organisation | European Commission |
Department | Seventh Framework Programme (FP7) |
Sector | Public |
Country | European Union (EU) |
Start | 09/2009 |
End | 09/2013 |