Support for the UKCP 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 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.
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.
Planned Impact
The UKCP is a large consortium, containing 19 different nodes, each being a key academic in a separate University Department (see the Linked Proposals or the Track Record section for a complete list of current members of UKCP). As such, there are a large number of researchers involved in the research presented in this proposal. Hence this is a wide ranging research proposal that will have immediate impact on experimental and theoretical materials-based researchers in solid state physics, chemistry and materials science. However, the impact will soon spread beyond that to many different areas of pure and applied materials-based science and technology. In particular, many of the different work packages have industrial application and/or industrial partners that are already interested, some of which are detailed in the Scientific Case.
Whilst these impacts will take place over the short-medium term, it is expected that the economic and societal impact will take place over a longer timescale, for instance:
* Members of UKCP help with policy making at various level, such as the PI being involved in various EPSRC consultations, and at a higher level, Prof Mike Payne being a member of the new e-Leadership Council advising government ministers.
* Work Package 1, "Energy", contains a number of projects focused on energy generation (e.g. improved solar cells, improved battery materials and electrodes, high-temperature fuel cells) or energy storage (e.g. hydrogen storage for room-temperature fuel cells) or containment (e.g. materials for nuclear reactor walls and the impact of radiation).
* There is a clear link to industry in many of the projects (e.g. Rolls-Royce and Johnson-Matthey are named partners) and the computer codes developed by the consortium (principally CASTEP and ONETEP) are distributed commercially to many industrial users by Accelrys Inc. This also has benefits for wealth creation and jobs - many former PhD students and postdocs from UKCP nodes have gone to work for Accelrys and related software companies.
* There have been numerous examples of "global business" investing in R&D with UKCP nodes, some of which is detailed in the scientific case. There are additional examples, some historic and some current, for instance, Canon (Japan) are currently seconding one of their R&D staff to York for 3 years to study for a PhD with the PI. Other examples can be found in the "Other Support" section and in completed grants via the Grants on the Web site.
* Work Package 4, "Industrial Applications", identifies a number of projects with obvious links to industry, that is expected would lead to new materials and processes in the future.
* Finally, there is a strong track-record of UKCP PhD students and postdocs going to work for non-academic professions, for instance a former PDRA of the PI has a permanent job with the Met Office. Many other examples exist within the 18 other nodes of the network.
Whilst these impacts will take place over the short-medium term, it is expected that the economic and societal impact will take place over a longer timescale, for instance:
* Members of UKCP help with policy making at various level, such as the PI being involved in various EPSRC consultations, and at a higher level, Prof Mike Payne being a member of the new e-Leadership Council advising government ministers.
* Work Package 1, "Energy", contains a number of projects focused on energy generation (e.g. improved solar cells, improved battery materials and electrodes, high-temperature fuel cells) or energy storage (e.g. hydrogen storage for room-temperature fuel cells) or containment (e.g. materials for nuclear reactor walls and the impact of radiation).
* There is a clear link to industry in many of the projects (e.g. Rolls-Royce and Johnson-Matthey are named partners) and the computer codes developed by the consortium (principally CASTEP and ONETEP) are distributed commercially to many industrial users by Accelrys Inc. This also has benefits for wealth creation and jobs - many former PhD students and postdocs from UKCP nodes have gone to work for Accelrys and related software companies.
* There have been numerous examples of "global business" investing in R&D with UKCP nodes, some of which is detailed in the scientific case. There are additional examples, some historic and some current, for instance, Canon (Japan) are currently seconding one of their R&D staff to York for 3 years to study for a PhD with the PI. Other examples can be found in the "Other Support" section and in completed grants via the Grants on the Web site.
* Work Package 4, "Industrial Applications", identifies a number of projects with obvious links to industry, that is expected would lead to new materials and processes in the future.
* Finally, there is a strong track-record of UKCP PhD students and postdocs going to work for non-academic professions, for instance a former PDRA of the PI has a permanent job with the Met Office. Many other examples exist within the 18 other nodes of the network.
Organisations
Publications
Velický M
(2018)
Mechanism of Gold-Assisted Exfoliation of Centimeter-Sized Transition-Metal Dichalcogenide Monolayers
in ACS Nano
Ghasemi A
(2016)
Experimental and density functional study of Mn doped Bi2Te3 topological insulator
in APL Materials
Nedelkoski Z
(2015)
The effect of atomic structure on interface spin-polarization of half-metallic spin valves: Co2MnSi/Ag epitaxial interfaces
in Applied Physics Letters
Shepherd J
(2017)
Transverse Fluorescence Microscopy with Magnetic and Optical Tweezers
in Biophysical Journal
Ferguson M
(2019)
Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals.
in Chemical science
Julien P
(2023)
Illuminating milling mechanochemistry by tandem real-time fluorescence emission and Raman spectroscopy monitoring
in Chemical Science
Hasnip P
(2016)
ChemInform Abstract: Density Functional Theory in the Solid State
in ChemInform
Lee T
(2017)
Chemical Vapor-Deposited Hexagonal Boron Nitride as a Scalable Template for High-Performance Organic Field-Effect Transistors
in Chemistry of Materials
Griffin A
(2018)
Spectroscopic Size and Thickness Metrics for Liquid-Exfoliated h -BN
in Chemistry of Materials
Chu X
(2018)
Direct Covalent Chemical Functionalization of Unmodified Two-Dimensional Molybdenum Disulfide
in Chemistry of Materials
Dadgar A
(2018)
Strain Engineering and Raman Spectroscopy of Monolayer Transition Metal Dichalcogenides
in Chemistry of Materials
Corpinot M
(2016)
On the predictability of supramolecular interactions in molecular cocrystals - the view from the bench
in CrystEngComm
Corsetti F
(2014)
Negative-U properties for substitutional Au in Si
in EPL (Europhysics Letters)
Kumar S
(2017)
Design and Synthesis of Heteroleptic Iridium(III) Phosphors for Efficient Organic Light-Emitting Devices.
in Inorganic chemistry
Bowler D
(2019)
Highly accurate local basis sets for large-scale DFT calculations in conquest
in Japanese Journal of Applied Physics
Morgan B
(2016)
Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a DFT study of lithium titanate spinel surfaces
in Journal of Materials Chemistry A
Lee Y
(2017)
Atomic-scale imaging of few-layer black phosphorus and its reconstructed edge
in Journal of Physics D: Applied Physics
Lari L
(2014)
Correlations between atomic structure and giant magnetoresistance ratio in Co 2 (Fe,Mn)Si spin valves
in Journal of Physics D: Applied Physics
Nedelkoski Z
(2016)
Controlling the half-metallicity of Heusler/Si(1 1 1) interfaces by a monolayer of Si-Co-Si.
in Journal of physics. Condensed matter : an Institute of Physics journal
Corsetti F
(2014)
A first-principles study of As doping at a disordered Si-SiO2 interface.
in Journal of physics. Condensed matter : an Institute of Physics journal
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
Massillon-Jl G
(2019)
On the role of magnesium in a LiF:Mg,Ti thermoluminescent dosimeter.
in Journal of physics. Condensed matter : an Institute of Physics journal
Fujita N
(2015)
Theoretical study of core-loss electron energy-loss spectroscopy at graphene nanoribbon edges.
in Journal of physics. Condensed matter : an Institute of Physics journal
Smith R
(2018)
Reaction paths of alane dissociation on the Si(0 0 1) surface
in Journal of Physics: Condensed Matter
Hasnip P
(2014)
B2 Atomic Disorder in Co2FeXMn1-XSi Heusler Alloys
in Journal of the Magnetics Society of Japan
Zilka M
(2019)
An NMR crystallography investigation of furosemide.
in Magnetic resonance in chemistry : MRC
Hasnip PJ
(2014)
The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1-xSi Heusler Alloys.
in Materials (Basel, Switzerland)
Tian T
(2016)
Multiscale Analysis for Field-Effect Penetration through Two-Dimensional Materials.
in Nano letters
Edelberg D
(2019)
Approaching the Intrinsic Limit in Transition Metal Diselenides via Point Defect Control.
in Nano letters
Santos EJG
(2017)
Rotational superstructure in van der Waals heterostructure of self-assembled C60 monolayer on the WSe2 surface.
in Nanoscale
Hong J
(2017)
Atomistic dynamics of sulfur-deficient high-symmetry grain boundaries in molybdenum disulfide.
in Nanoscale
Cai Q
(2017)
Raman signature and phonon dispersion of atomically thin boron nitride.
in Nanoscale
Santos EJ
(2016)
Ultrafast charge-transfer in organic photovoltaic interfaces: geometrical and functionalization effects.
in Nanoscale
Hong J
(2015)
Exploring atomic defects in molybdenum disulphide monolayers.
in Nature communications
Falin A
(2017)
Mechanical properties of atomically thin boron nitride and the role of interlayer interactions.
in Nature communications
Liu M
(2016)
Three-dimensional protonic conductivity in porous organic cage solids.
in Nature communications
Chen J
(2013)
Quantum simulation of low-temperature metallic liquid hydrogen.
in Nature communications
Yang J
(2019)
Ultrahigh-current-density niobium disulfide catalysts for hydrogen evolution.
in Nature materials
Wilson K
(2016)
Catalyst design for biorefining.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Hasnip PJ
(2014)
Density functional theory in the solid state.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Zilka M
(2017)
Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data
in Physical Chemistry Chemical Physics
Rice CM
(2020)
Following the unusual breathing behaviour of 17O-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography.
in Physical chemistry chemical physics : PCCP
Tillack N
(2016)
Ab initio cycloidal and chiral magnetoelectric responses in Cr 2 O 3
in Physical Review B
Baldock R
(2016)
Determining pressure-temperature phase diagrams of materials
in Physical Review B
Whaley-Baldwin J
(2021)
Superconducting incommensurate host-guest phases in compressed elemental sulfur
in Physical Review B
Hübener H
(2014)
Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation
in Physical Review B
Monserrat B
(2015)
Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling
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
Li Y
(2016)
Dissociation products and structures of solid H 2 S at strong compression
in Physical Review B
Whaley-Baldwin J
(2022)
Suppression of the superconducting phase in new structures of elemental sulfur at terapascal pressures
in Physical Review B
Description | This grant enabled a large network of researchers in 19 different physics, chemistry and materials science departments to do computational research using the national academic supercomputer. This grant has met all of the original objectives. With such a large network, it is hard to summarize the many findings - examples including designing new magnetic materials, studying the binding of organic materials to clays, properties of ultra-high temperature ceramics, and a full quantum calculation of ligand binding within a protein. See http://www.archer.ac.uk/community/consortia/ukcp/ for more details. |
Exploitation Route | The improvements to the functionality, speed and parallel scaling of the CASTEP code will be of immediate benefit to the many academic and industrial groups (over 850 world-wide) that use CASTEP as a key part of their research. The PDRA (Hasnip) has published several papers on Heusler alloys with relevance to the emerging field of spintronics, whilst the PI (Probert) has written papers on a new alternative 2D semiconductor to graphene. They have also done a joint publication on the fundamental accuracy of the DFT methodology, as part of a community-wide project, that was published in the journal Science in 2016. The rest of the network have also produced many papers each year, with developments in the computing methodology and ground-breaking applications in new fields of science and technology. |
Sectors | Aerospace, Defence and Marine,Chemicals,Electronics,Energy,Pharmaceuticals and Medical Biotechnology,Other |
URL | http://www.archer.ac.uk/community/consortia/ukcp/ |
Description | Current applied physics outputs from Hasnip and Probert have focussed on spintronic/2D semiconductor applications. The rest of the consortium have published in a wide range of fields. Other high profile outputs include new understanding of the high pressure/low temperature part of the hydrogen phase diagram. This is a subject of intense theoretical and experimental study due to its fundamental relevance. There has also been a major methodological paper, that proves the accuracy and validity of the DFT techniques used, that was published in the journal Science in 2016. |
First Year Of Impact | 2013 |
Sector | Aerospace, Defence and Marine,Chemicals,Electronics,Energy |
Impact Types | Economic |
Description | Support for the UKCP Consortium |
Amount | £1,200,000 (GBP) |
Funding ID | EP/P022561/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 04/2017 |
End | 03/2021 |
Description | eCSE |
Amount | £78,640 (GBP) |
Funding ID | eCSE01-17 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Department | ARCHER Service |
Sector | Academic/University |
Country | United Kingdom |
Start | 07/2014 |
End | 06/2015 |
Description | eCSE |
Amount | £47,043 (GBP) |
Funding ID | eCSE02-9 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Department | ARCHER Service |
Sector | Academic/University |
Country | United Kingdom |
Start | 09/2014 |
End | 03/2015 |
Description | eCSE |
Amount | £78,600 (GBP) |
Funding ID | eCSE07-6 |
Organisation | University of Edinburgh |
Department | Edinburgh Parallel Computing Centre (EPCC) |
Sector | Academic/University |
Country | United Kingdom |
Start | 06/2016 |
End | 05/2017 |
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 Biovia (formerly 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 | 2023 |
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. CASTEP was also an Impact Case Study for REF 2021 |
URL | http://www.castep.org |