Reducing Risk through Uncertainty Quantification for Past, Present and Future Generations of Nuclear Power Plant
Lead Research Organisation:
University of Warwick
Department Name: Sch of Engineering
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
People |
ORCID iD |
| James Kermode (Principal Investigator) |
Publications
Bartók A
(2018)
Machine Learning a General-Purpose Interatomic Potential for Silicon
in Physical Review X
Lambert H
(2018)
Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries
in Computer Physics Communications
Makri S
(2019)
A preconditioning scheme for minimum energy path finding methods.
in The Journal of chemical physics
Bianchini F
(2019)
Enabling QM-accurate simulation of dislocation motion in ? - Ni and a - Fe using a hybrid multiscale approach
in Physical Review Materials
Onat B
(2020)
Sensitivity and dimensionality of atomic environment representations used for machine learning interatomic potentials.
in The Journal of chemical physics
Grigorev P
(2020)
Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten: Ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism
in Physical Review Materials
Golebiowski J
(2020)
Atomistic QM/MM simulations of the strength of covalent interfaces in carbon nanotube-polymer composites
in Physical Chemistry Chemical Physics
Buze M
(2021)
Numerical-continuation-enhanced flexible boundary condition scheme applied to mode-I and mode-III fracture.
in Physical review. E
Goryaeva A
(2021)
Efficient and transferable machine learning potentials for the simulation of crystal defects in bcc Fe and W
in Physical Review Materials
Khosrownejad S
(2021)
Quantitative prediction of the fracture toughness of amorphous carbon from atomic-scale simulations
in Physical Review Materials
Podgurschi V
(2022)
Atomistic modelling of iodine-oxygen interactions in strained sub-oxides of zirconium
in Journal of Nuclear Materials
Darby J
(2022)
Compressing local atomic neighbourhood descriptors
in npj Computational Materials
Anand G
(2022)
Exploiting Machine Learning in Multiscale Modelling of Materials
in Journal of The Institution of Engineers (India): Series D
Klawohn S
(2023)
Gaussian approximation potentials: Theory, software implementation and application examples.
in The Journal of chemical physics
Witt WC
(2023)
ACEpotentials.jl: A Julia implementation of the atomic cluster expansion.
in The Journal of chemical physics
Grigorev P
(2023)
Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods
in Acta Materialia
Ghiringhelli LM
(2023)
Shared metadata for data-centric materials science.
in Scientific data
Klawohn S
(2023)
Massively parallel fitting of Gaussian approximation potentials
in Machine Learning: Science and Technology
Grigorev P
(2024)
matscipy: materials science at the atomic scale with Python
in Journal of Open Source Software
Best IR
(2024)
Uncertainty quantification in atomistic simulations of silicon using interatomic potentials.
in The Journal of chemical physics
Wang Y
(2024)
A posteriori error estimate and adaptivity for QM/MM models of crystalline defects
in Computer Methods in Applied Mechanics and Engineering
Saho E
(2024)
Microcracks in CVD diamond produced by scaife polishing
in Diamond and Related Materials
Shenoy L
(2024)
Collinear-spin machine learned interatomic potential for Fe 7 Cr 2 Ni alloy
in Physical Review Materials
Stishenko P
(2024)
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations.
in The Journal of chemical physics
| Description | The project developed and applied quantum mechanically accurate simulations of defects in metals and ceramics to make predictions about how these materials fail. Our findings also allowed the uncertainty associated with our predictions to be quantified to allow an assessment of their validity. Please see also the Key Findings description provided for EP/R012423/1. |
| Exploitation Route | Our findings could be incorporated in larger scale models such as finite element method simulations of fracture, crystal plasticity and discrete dislocation dynamics. They can also be directly compared with experiments. They are relevant to inform the use of materials in fracture-relevant applications such as the Nuclear and Oil and Gas industries. |
| Sectors | Aerospace Defence and Marine Education Energy |
| Description | A PDRA associated with the project has moved to a new research position elsewhere in Europe, consolidating an international collaboration and improving cultural links. |
| First Year Of Impact | 2021 |
| Sector | Aerospace, Defence and Marine,Education |
| Impact Types | Cultural Societal Economic |
| Description | Data-driven modelling of irradiation induced defects in fusion materials |
| Amount | £50,000 (GBP) |
| Funding ID | 2729506 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2022 |
| End | 10/2026 |
| Description | DurAMat |
| Amount | £2,223,910 (GBP) |
| Funding ID | EP/Y036387/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2023 |
| End | 10/2027 |
| Description | EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems |
| Amount | £5,752,474 (GBP) |
| Funding ID | EP/S022848/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2019 |
| End | 09/2027 |
| Description | EPSRC standard grant |
| Amount | £442,958 (GBP) |
| Funding ID | EP/R043612/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2018 |
| End | 03/2022 |
| Description | European Database for Multiscale Modelling of Radiation Damage (ENTENTE) |
| Amount | € 4,000,000 (EUR) |
| Funding ID | 900018 |
| Organisation | European Commission |
| Sector | Public |
| Country | Belgium |
| Start | 08/2020 |
| End | 08/2024 |
| Description | Hydrogen diffusion and trapping in multi-principal component alloys |
| Amount | £46,000 (GBP) |
| Organisation | Henry Royce Institute |
| Sector | Academic/University |
| Country | United Kingdom |
| Start | 12/2022 |
| End | 03/2023 |
| Description | Spanning the Scales: Insights into Dislocation Mobility Provided by Machine Learning and Coarse-Grained Models |
| Amount | £50,000 (GBP) |
| Funding ID | 2588438 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2021 |
| End | 09/2025 |
| Description | Support for advanced transition state search techniques in CASTEP |
| Amount | £29,000 (GBP) |
| Funding ID | 2nd ARCHER2 eCSE call |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2021 |
| End | 08/2021 |
| Description | The UK Car-Parrinello HEC Consortium |
| Amount | £563,229 (GBP) |
| Funding ID | EP/X035891/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 01/2023 |
| End | 12/2026 |