Support for the UK Car-Parrinello Consortium
Lead Research Organisation:
University of York
Department Name: Physics
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
Zen A
(2022)
Long-Range Ionic and Short-Range Hydration Effects Govern Strongly Anisotropic Clay Nanoparticle Interactions.
in The journal of physical chemistry. C, Nanomaterials and interfaces
Yim CM
(2018)
Visualization of Water-Induced Surface Segregation of Polarons on Rutile TiO2(110).
in The journal of physical chemistry letters
Rimmer L
(2014)
Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu 2 O
in Physical Review B
Probert MI
(2010)
An ab initio study of xenon retention in a-quartz.
in Journal of physics. Condensed matter : an Institute of Physics journal
Mitin V
(2011)
Tailoring the electrical properties of Ge/GaAs by film deposition rate and preparation of fully compensated Ge films
in Physical Review B
Milman V
(2010)
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
in Journal of Molecular Structure: THEOCHEM
Li XZ
(2013)
Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures.
in Journal of physics. Condensed matter : an Institute of Physics journal
Li XZ
(2010)
Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces.
in Physical review letters
Lazarov VK
(2011)
Dynamically stabilized growth of polar oxides: the case of MgO(111).
in Physical review letters
Lazarov V
(2011)
The effect of film and interface structure on the transport properties of Heusler based current-perpendicular-to-plane spin valves
in Applied Physics Letters
Lazarov V
(2012)
The effect of MgO(111) interlayer on the interface phase stability and structure of BaFe12O19/SiC(0001)
in Journal of Applied Physics
Hasnip P
(2013)
Ab initio studies of disorder in the full Heusler alloy Co2FexMn1-xSi
in Journal of Applied Physics
Gerrard N
(2019)
Strain Relief during Ice Growth on a Hexagonal Template.
in Journal of the American Chemical Society
Farrow MR
(2011)
Atomistic molecular dynamics simulations of shock compressed quartz.
in The Journal of chemical physics
Della Pia F
(2022)
DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory.
in The Journal of chemical physics
Cottenier S
(2011)
Crystal structure prediction for iron as inner core material in heavy terrestrial planets
in Earth and Planetary Science Letters
Brandenburg JG
(2019)
Interaction between water and carbon nanostructures: How good are current density functional approximations?
in The Journal of chemical physics
Al-Hamdani YS
(2023)
Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo.
in The Journal of chemical physics
Abraham N
(2008)
Improved real-space genetic algorithm for crystal structure and polymorph prediction
in Physical Review B
Abraham N
(2016)
Erratum: Improved real-space genetic algorithm for crystal structure and polymorph prediction [Phys. Rev. B 77 , 134117 (2008)]
in Physical Review B
Aas C
(2013)
Exchange coupling and magnetic anisotropy at Fe/FePt interfaces
in Physical Review B
Description | This was a network grant, that brought together a diverse range of researchers in physics, chemistry, materials and other disciplines. The common thread was the development and application of first principles materials modelling to a diverse range of topics. The network as a whole covered topics such as predicting new high pressure phases of matter, the structure and properties of defects, the thermodynamics of catalysis in nanostructures, the activation mechanism of specific ligand-gated ion channels and the proton transfer mechanism in non-aqueous solvents. |
Exploitation Route | All of the outputs were published in the open literature. Some were also done in collaboration with industrial partners. The main algorithmic developments were released as part of the CASTEP code. which is free to all UK academics and used by over 850 research groups world-wide. |
Sectors | Aerospace Defence and Marine Chemicals Electronics Energy Pharmaceuticals and Medical Biotechnology Other |
Description | A general purpose computer program for the calculation of the properties of materials, using quantum mechanics. CASTEP is distributed world-wide via Accelrys Inc to many industrial partners, including Electronics, Aviation, Car manufacturers, consumer electronic devices, pharmaceuticals, etc. Beneficiaries: Many industrial customers of the CASTEP code, including electronics, aviation, automobile and pharmaceuticals. Examples include Canon, Toyota, General Motors, etc. Contribution Method: Probert and Hasnip (PDRA) are two of the 6 core developers of the CASTEP code. |
First Year Of Impact | 2011 |
Sector | Aerospace, Defence and Marine,Chemicals,Electronics,Energy,Pharmaceuticals and Medical Biotechnology,Other |
Description | dCSE |
Amount | £36,393 (GBP) |
Organisation | University of Edinburgh |
Department | High-End Computing Terascale Resource (HECToR) |
Sector | Academic/University |
Country | United Kingdom |
Start | 09/2010 |
End | 09/2011 |
Description | dCSE |
Amount | £24,262 (GBP) |
Organisation | University of Edinburgh |
Department | High-End Computing Terascale Resource (HECToR) |
Sector | Academic/University |
Country | United Kingdom |
Start | 09/2007 |
End | 06/2008 |
Title | CASTEP code |
Description | A general purpose computer program for the calculation of the properties of materials, using quantum mechanics. CASTEP is distributed world-wide via Accelrys Inc to many industrial partners, including Electronics, Aviation, Car manufacturers, consumer electronic devices, pharmaceuticals, etc. Beneficiaries: Many industrial customers of the CASTEP code, including electronics, aviation, automobile and pharmaceuticals. Examples include Canon, Toyota, General Motors, etc. Contribution Method: Probert and Hasnip (PDRA) are two of the 6 core developers of the CASTEP code. |
Type Of Technology | Software |
Year Produced | 2018 |
Impact | Academic highlights include the theoretical prediction of the existence of graphane; theoretical prediction of new stable high-pressure phases of aluminium, ammonia, nitrogen, water, hydrogen and carbon; electronic defect modelling in many important semiconductors; growth of polar oxides; see http://www.castep.org/CASTEP/ResearchHighlights for more. Industrial impact is often kept secret - but can see CASTEP cited in over 70 patent applications in recent years. |
URL | http://www.castep.org |