Understanding the chemistry of ceramic materials under irradiation
Lead Research Organisation:
University of Sheffield
Department Name: Materials Science and Engineering
Abstract
The safe disposal of radioactive waste is a problem that must be solved . First, there is the existing legacy of waste in the UK (about 3.4 million cubicmetres of which 1,100 cubic metres is high level waste - not counting the 1500 tonnes of Pu left over from the Cold War). Second, any future development of nuclear power requires a publically acceptable method of disposing of nuclear waste. The CoRWM (Committee on Radioactive Waste Management) recommendation that high level waste should be disposed of in a repository with geological barriers has been accepted by the Government. (In the UK co-disposal of long-lived intermediate level waste and high level waste together with spent fuel is the preferred option). The radioactive elements themselves must be trapped in a matrix that will not disintegrate during prolonged heavy particle bombardment at moderately high temperatures. This matrix must be able to accommodate high concentrations of radioactive species, resist radiation damage and not release the radioactive species to the environment for many thousands of years. Also, it must be easy to make and shape. We need information on how radioactive elements are incorporated into possible hosts, and how these hosts change when they are damaged. In particular, we need to understand how the effects of radiation affects whether they will dissolve in water. Understanding this basic chemistry is essential if suitable hosts are to be found. This proposal will provide new insights into the problem of immobilising radioactive waste in suitable hosts using a combination of computer simulation techniques. We will develop methods to evaluate the level and type of damage, link this to escape of radioactive species from the host and dissolution of the host itself. This will enable us to evaluate possible hosts for immobilising radioactive waste.
Organisations
Publications
Archer A
(2014)
Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization.
in Journal of physics. Condensed matter : an Institute of Physics journal
Archer A
(2020)
Multiple cascade radiation damage simulations of pyrochlore
in Molecular Simulation
Foxhall H
(2014)
Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study
in Journal of Nuclear Materials
Foxhall H
(2013)
Understanding the radiation-induced amorphization of zirconolite using molecular dynamics and connectivity topology analysis
in Philosophical Magazine
Foxhall H
(2012)
Topological connectivity analysis of accumulated radiation damage from multiple molecular dynamics recoil cascades
in MRS Proceedings
Gunn D
(2013)
Simulating Radiation-Induced Defect Formation in Pyrochlores
in MRS Proceedings
Gunn D
(2012)
Novel potentials for modelling defect formation and oxygen vacancy migration in Gd2Ti2O7 and Gd2Zr2O7 pyrochlores
in Journal of Materials Chemistry
| Description | High-level radioactive waste needs to be contained for long periods of time. An important part of this is to incorporate the radioactive atoms into host materials that are artificial minerals. Inevitably, the atomic structure of these minerals will be disrupted by the radioactive decay of the atoms. The purpose of this work was to find new methods of describing this disruption and using these to investigate materials that can heal themselves after the disruption has occurred. We developed ways of describing this disruption based on local ordering and local topology that demonstrated that, despite the initial gross disorder of the damage cascade, the mineral does retain a memory of its original local order and self-healing occurs to a considerable extent. The new methods show that the initial highly disordered state is not molten (as has often been asserted). After the initial damage and healing, longer-term healing can take place by defects in the solids moving and annihilating each other. We have therefore developed a computer code (using an Adaptive kinetic Monte Carlo method) that can describe this longer-term healing. Unravelling the healing mechanisms has highlighted important differences between possible host materials, some of which will heal effectively and others less well. Such a code can also treat diffusion problems at much longer timescales than conventional simulations using molecular dynamics and is therefore of wide potential utility for simulations in ceramics. |
| Exploitation Route | The new methods of defect analysis can be used to describe radiation damage in all materials, whether ceramics or metals and will be particularly useful in characterising defect populations in the presence of high concentrations of defects where they cannot be considered as isolated species and where conventional methods defining defects in terms of the displacement of atoms from their original sites give misleading results. The adaptive kinetic Monte Carlo code is appropriate for a wide range of problems in the simulation of ceramics where it is necessary to simulate slow processes. This includes problems of sintering, creep, surface diffusion (as in catalysis). Further details of the code can be found in the website above |
| Sectors | Digital/Communication/Information Technologies (including Software) Energy Environment |
| URL | http://www.ccp5.ac.uk/DL_AKMC/ |
| Description | Development of DL_KMC code ahs enhance Daresbury's standing in software development area |
| Sector | Energy,Environment |
| Impact Types | Economic |
| Description | EPSRC Software Strategy Workshop October 2016 London |
| Geographic Reach | National |
| Policy Influence Type | Contribution to a national consultation/review |
| Impact | EPSRC Software Sustainability and Best Practices Workshop |
| Title | Development of DL_AKMC |
| Description | Development of DL_AKMC (http://ccpforge.cse.rl.ac.uk/gf/project/kmc/), an open-source adaptive kinetic Monte Carlo program designed to investigate long timescale kinetics such as healing from radiation damage. First distribution October 2013. David Gann |
| Type Of Technology | Software |
| Year Produced | 2013 |
| Impact | - |
| Description | CCP5 MINI-WORKSHOP: TWO-TEMPERATURE MOLECULAR DYNAMICS, 9 MARCH 2020, STFC DL |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | This one-day mini-workshop aims to bring together researchers working on two-temperature molecular dynamics (2T-MD), an atomistic modelling technique that incorporates electronic energy effects, to discuss developments in its theory, algorithms and applications. These may include - but are not limited to - implementation of 2T-MD in molecular dynamics (MD) codes, parameterisation of electronic properties, development of appropriate atomic force fields (including dependence on electronic temperature), and its scope in modelling materials subjected to radiation events. 2T-MD augments atomistic MD simulations by coupling them to the two-temperature model (TTM), which represents diffusion of electronic energy and energy transfers between electrons and atoms. This coupling enables MD to more accurately model energetic radiation events - e.g. particle collision cascades, laser beam irradiation - by taking account of both elastic ionic collisions and inelastic electron scattering. The available time and length scales make 2T-MD an attractive modelling method to look at both the immediate and long-term effects of radiation events on large-scale atomic structures. The mini-workshop is aimed at any researcher who currently uses 2T-MD or would be interested in using 2T-MD for their research. Talks on any aspect of 2T-MD are welcome - titles and abstracts can be supplied in the mini-workshop registration form at https://www.ccp5.ac.uk/node/351 Registration deadline: Monday 2nd March 2020 Registration fee: No cost (tea/coffee and lunch supplied), but participants must cover their own travel costs We would like to thank CCP5 for sponsoring this workshop and look forward to seeing you in Daresbury. Michael Seaton, UKRI STFC Daresbury Laboratory Samuel Murphy, Lancaster University Date: Monday, March 9, 2020 - 09:00 to 17:00 |
| Year(s) Of Engagement Activity | 2020 |
| URL | https://www.ccp5.ac.uk/node/360 |
| Description | Collaboration with NNL and presentations in 2010 and 2011 for industry focussed steering ideas - Henry Foxall |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2011 |
| Description | Contributed CCP5 Bath (2011) Topological analysis of disordered structures in ceramics for nuclear waste immobilisation - Henry Foxall |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2011 |
| Description | Contributed EMRS 2013: The amorphisation transition in gadolinium pyrochlores; A molecular dynamics study - Henry Foxall |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2013 |
| Description | Contributed MRS Buenos Aires Topological connectivity analysis of accumulated radiation damage from multiple molecular dynamics recoil cascades -Henry Foxall |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2011 |
| Description | Contributed MRS Fall Boston 2012: Understanding the Metamict State in Titanate Ceramics for Nuclear Waste Immobilisation Using Molecular Dynamics and Connectivity Topology Analysis - henry Foxall |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2012 |
| Description | Contributed Radiation Damage Workshop (NNL/ISL - Sheffield) Topological analysis of accumulated radiation damage from multiple molecular dynamics recoil cascades - Henry Foxall |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2012 |
| Description | Contributed poster - 'Defect Formation and Oxygen Vacancy Migration in Gd2Ti2O7 and Gd2Zr2O7 Pyrochlores' - CCP5 Annual General Meeting, Bath, 2011 David Gann |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2011 |
| Description | Contributed poster - 'Defect Formation and Oxygen Vacancy Migration in Gd2Ti2O7 and Gd2Zr2O7 Pyrochlores' - RSC Solid State Group Christmas Meeting, Liverpool, 2011 David Gann |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2011 |
| Description | Contributed talk - 'Simulating Radiation-Induced Defect Formation in Pyrochlores' - MRS Fall Meeting, Boston, 2012 David Gann |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2012 |
| Description | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems, 6-7 Sep 2018 |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | DL_POLY CECAM Extended Software Development Workshop for Atomistic, Meso- and Multiscale Methods on HPC Systems. |
| Year(s) Of Engagement Activity | 2018 |
| Description | DL_POLY'S 25TH ANNIVERSARY SPECIAL MEETING- 3rd November 2017 @ Chicheley Hall |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The event was organised to celebrate the DL_POLY project anniversary and its successes with former and current project contributors and stakeholders. Molecular Simulation Special Issue To celebrate the project anniversary we have organised a Molecular Simulation special issue "DL_POLY: Twenty five years of molecular dynamics evolution". The papers will be refereed and will focus on modelling, methodology or numerical/algorithm/software developments related to or carried out with the help of DL_POLY (or its spinoffs DL_MULTI, DL_MESO_DPD). We are looking for high standard unpublished research as well as new angle reflections and summaries of recently published research (with appropriate citations and acknowledgements to originally published work) Submission Site Information for authors The submission deadline is at the end of January 2018. PROGRAMME 3 November 2017 08.30-09.00 Registration with Tea/Coffee 09.00-09.05 Official opening (Ilian Todorov) Chair: Ilian Todorov 09.05-09.35 Prof. Martin Dove (QMUL) - Molecular dynamics simulations of carbon capture by porous hybrid materials 09.40-10.10 Dr. Patrice Bordat (University of Pau) - Solvation and free energy module implemented in DL_POLY: Study for a preferential CO2/CH4 adsorption in silica monoliths 10.15-10.35 Tea/Coffee Break Chair: Tim Forester 10.40-11.10 Prof. John Harding (University of Sheffield) - Understanding biomineralisation: what has DL_POLY ever done for us? 11.15-11.45 Dr. Simone Melchionna (ISC-CNR) - Proteins and multiscale biology: the long time legacy of DL_POLY 11.50-12.20 Prof. Richard Catlow (UCL/University of Cardiff) - Molecular dynamics in Catalytic systems 12.25-13.25 Lunch Chair: Maurice Leslie 13.30-14.00 Dr. Kostya Trachenko (QMUL) - Using DL_POLY to understand radiation damage effects and soft matter (glasses, liquids, supercritical fluids) 14.05-14.35 Dr. P.-L. Chau (Institut Pasteur) - General Anaestheics and Membrane Interactions 14.40-15.10 Dr. David Quigley (University of Warwick) - The Hackademic Approach to Simulations with DL_POLY 15.10-15.30 Tea/Coffee Break Chair: Neil Allan 15.35-16.05 Prof. Steve Parker (University of Bath) - Atomistic Simulations of Oxide and Mineral Interfaces 16.10-16.40 Prof. Martyn Guest (University of Cardiff) - DL_POLY - A Performance Overview; Analysing, Understanding and Exploiting available HPC Technology 16.45-17.25 Closing Remarks by Prof. William Smith - A Short History of DL_POLY |
| Year(s) Of Engagement Activity | 2017 |
| URL | https://www.ccp5.ac.uk/events/dl_poly_25 |
| Description | DL_Software:: DL_POLY introduction and training - PRACE Winter School 2018 - Winter School on Computational Chemistry, Biochemistry and Medicinal chemistry - Methods and Tools, NCSA, Bulgaria, 26-29 November 2018 (invited speaker) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The School aims to discuss the methodologies, numerical methods and their implementation used by the state-of-the-art codes in the HPC environment. The use of Computational (incl. HPC) methods and tools in the fields of Chemistry, Biochemistry and Materials science, areas in which the academics in Bulgaria have shown visible progress recognized globally will be demonstrated and exposed. The attendants will learn the different techniques and their implementation in various codes, as well as will acquire the results that can be attained on the most recent HPC architectures. A particular focus will be the next technological developments and the possibilities that will be opened to chemists, biochemists and material scientists. Conditions for discussion and interaction with lecturers will be provided. We shall bring the experiences of the UK's Hartree Centre and the STFC Scientific Computing Department to show that knowledge exchange between scientists with different academic experience and between academia and industry is the facilitation process for setting collaborative projects in which academic and industrial interests, experiments, HPC modeling and application development meet to provide drive for one another. A number of examples where the use of HPC modeling has been essential in solving scientific problems at atomic and molecular level will be present. A basic introduction and training in some of the HPC applications developed at Daresbury Laboratory, relevant to collaborative projects of both academic and industrial nature it will also be provided. The program is free of charge (not including travel and accommodation). For the hands-on sessions, participants are expected to bring their own laptops. Applications are open to researchers, academics and industrial researchers residing in PRACE member countries, and European Union Member States and Associated Countries. All lectures and training sessions will be in English. |
| Year(s) Of Engagement Activity | 2018 |
| URL | http://scc.acad.bg/ncsa/index.php/en/levents/prace-winter-school-2018 |
| Description | Gordon Conference, Colby-Sawyer College, 2008: A computational approach to understanding crystal nucleation and growth |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2008 |
| Description | International CoSeC Review panel, 16-18 October 2018 in London |
| Form Of Engagement Activity | A formal working group, expert panel or dialogue |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Policymakers/politicians |
| Results and Impact | Review the past 11 years of outcomes and contributions to CCP and HEC funding into the work of my institution and in particular within DL_Software. |
| Year(s) Of Engagement Activity | 2018 |
| Description | Invited Talk - Radiation Damage Studies @ CCP5/CCP_BIOSIM MOLECULAR SIMULATION AND SOFTWARE TRAINING SCHOOL - MATERIALS AND BIOMOLECULES (UNIVERSIDAD DEL NORTE, BARRANQUILLA, COLOMBIA DATE: 25 - 29 JUNE 2018) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | The talk was a complementary demonstration of DL_Software capabilities employed in personal research on behaviour of range of solid materials under irradiation. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://www.ccp5.ac.uk/ccp5-ccpbiosim-school |
| Description | Invited talk Topological analysis of radiation-induced disorder in Pu-doped Zirconolite Radiation Damage in Materials, STFC Daresbury, 10th-11th May 2010 Karl Travis |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2010 |
| Description | MRS Fall Meeting, Boston 2007: Nucleation and growth of thin films and minerals |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2007 |
| Description | Meeting with Bill Swope (IBM) - Damage healing with kinetic Monte Carlo and code development (September 2013) - David Gann |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2013 |
| Description | Meeting with NNL - High performance computing and modelling of materials of interest to the nuclear community (February 2013) - David Gann |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | - |
| Year(s) Of Engagement Activity | 2013 |
| Description | Outreach Talk At School (Argentina) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Schools |
| Results and Impact | School visit in Patagonia, Argentina and short talk. |
| Year(s) Of Engagement Activity | 2016 |
| Description | Presentation at Simulation Course for the Experimentalist |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Talk on applications of modelling at new "Simulation for the Experimentalist and Industrialist" course. |
| Year(s) Of Engagement Activity | 2016 |
| Description | SLA International Review - Technopolis Ltd inteview (25 July 2018), international panel interview (17 October 2018, London) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Policymakers/politicians |
| Results and Impact | The SLA International review accounts for the progress of the CoSeC program complementing CCPs and HECs in the UK acadeima. |
| Year(s) Of Engagement Activity | 2018 |
| Description | School Talk |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Local |
| Primary Audience | Schools |
| Results and Impact | Outreach Talk at School, which sparked questions and discussion afterwards. |
| Year(s) Of Engagement Activity | 2016 |
| Description | School Visit |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Schools |
| Results and Impact | Talk at English-speaking school in Argentina, school reported increased interest in area, and many questions following the talk and question session. |
| Year(s) Of Engagement Activity | 2016 |
| Description | Schools Talk (Bristol) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Schools |
| Results and Impact | Talk to 6th form school students and teachers - sparked questions and discussion afterwards. |
| Year(s) Of Engagement Activity | 2017 |
| Description | Talk at Catedra Europa, Universidad del Norte, Barranquilla, Colombia |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Postgraduate students |
| Results and Impact | Invited plenary lecture (in Spanish) including a discussion of radiation damage simulations and CCP5. |
| Year(s) Of Engagement Activity | 2016 |
| Description | What matters about matter: Artificial design and virtual experiments - Chemistry@DL Public Engagement - May 2018 |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Public/other audiences |
| Results and Impact | Public lecture about the Chemistry aspects of computers, software and research carried out by the Computational Chemistry Group at STFC Daresbury Laboratory. |
| Year(s) Of Engagement Activity | 2018 |
| URL | https://stfc.ukri.org/files/daresbury-talking-science-2018-2019/ |