Hydrogen in metals - from fundamentals to the design of new steels (HEmS)
Lead Research Organisation:
University of Oxford
Department Name: Engineering Science
Abstract
Hydrogen is the lightest of the elements and has some remarkable properties and uses. Its isotopes will provide the nuclear fusion fuel for humanity in the next half century. Even now, it is probably the cleanest available fuel for motor cars and its extraction from sea water using solar power and subsequent transport around the globe is mooted as a potential solutions to our energy crisis. Because of its atomic size, hydrogen is not easy to contain as it diffuses readily through the lattice of solid materials, frequently by quantum mechanical tunnelling. The problem has a darker side; hydrogen has been known for over a hundred years to cause catastrophic failure in high strength steels. All welders know to keep their manual metal arc electrodes dry to avoid the generation of hydrogen from the decomposition of water during welding. The alloys resulting from our experiments and modelling will impact directly on the fuel efficiency of the next generation of automobiles, the service lifetimes of wind turbines and pipelines and lead to the development of new valve gear, and hydrogen handling and transport systems. We expect this to lead to improved profitability of our project partners and the sustainability of UK industry.
The project will develop new design procedures for ultra-high strength steels that resist embrittlement due to the presence of hydrogen for use in the above applications . This will be achieved through a series of advances in materials characterisation, testing and modelling. New experimental techniques will be developed to identify the structure of defects in engineering alloys and how they trap hydrogen. Understanding this trapping process is a key step in understanding how and why hydrogen embrittles steels. A range of modelling techniques from the atomistic through to the continuum will be developed and employed to provide detailed information about the embrittling mechanisms and how these depend on the steel microstructure. This will allow microstructures to be identified that are resistant to hydrogen embrittlement. This information will be employed to guide the development of new procedures for the design of alloys and heat treatments that result in steels that are resistant to attack by hydrogen. These techniques will be validated by processing a range of new alloys designed using our new methodology and examining their mechanical performance in the presence of hydrogen.
The project will develop new design procedures for ultra-high strength steels that resist embrittlement due to the presence of hydrogen for use in the above applications . This will be achieved through a series of advances in materials characterisation, testing and modelling. New experimental techniques will be developed to identify the structure of defects in engineering alloys and how they trap hydrogen. Understanding this trapping process is a key step in understanding how and why hydrogen embrittles steels. A range of modelling techniques from the atomistic through to the continuum will be developed and employed to provide detailed information about the embrittling mechanisms and how these depend on the steel microstructure. This will allow microstructures to be identified that are resistant to hydrogen embrittlement. This information will be employed to guide the development of new procedures for the design of alloys and heat treatments that result in steels that are resistant to attack by hydrogen. These techniques will be validated by processing a range of new alloys designed using our new methodology and examining their mechanical performance in the presence of hydrogen.
Planned Impact
The alloys developed from our experimental and modelling activities will impact directly on the fuel efficiency of the next generation of automobiles and the service lifetimes of wind turbines and pipelines. They will also lead to the development of new valve gear, and hydrogen handling and transport systems. New procedures will be developed for the design of alloys and selection of heat treatments, which will directly benefit steel producers such as SKS and Tata steel, who will gain a competative advantage in each of the sectors identified above. This research will result in the development of more reliable steels for undersea pipelines operated by companies such as BP, providing a significant lifetime cost saving by increasing inspection intervals and extending the life of components. This research will also allow lightweight containment vessels to be developed for hydrogen storage for use in transport, resulting in a dual saving in cost through promoting the use of an energy efficient fuel and minimising vehicle weight. It will also allow improved mechancial gearing structures to be developed for largescale wind turbines, again reducing costs by increasing the life and durability of the structural components. We anticipate that impact will be realised within selected industries that are directly involved in this project within 2 years of completion of the grant. Global impact is likely to take an additional 5 years.
The techniques developed in this research will impact on other areas of technology. They can be extended to other systems that are prone to hydrogen embrittlement, such as zirconium fuel rod casing in nuclear reactors and titanium components in aerospace engines. Companies involved in the development and running of nuclear power plant, such as EDF Energy, and aerospace engines such as Rolls-Royce and British Airways, will directly benefit, with the new techniques allowing alloys to be developed that are more resistant to the agressive environments they operate in. Impact in these areas is likely to be within 20 years, but will require additional research to build on the work of the programme grant.
The full range of experimental and theoretical techniques developed in this research will be of benefit to a broad academic community. For example, the Baysian enhanced APT imaging techniques for the determination of defect structures and energies can be applied to a wide range of material defects and types of solute atmospheres. This will provide valuable new insights into defect structures and how they influence material behaviour. Similarly, the project will result in significant advances in a range of modelling techniques, from atomistic through to continuum, and their integration to provide material models across a wide range of temporal and spacial scales. These techniques will be relevant to any modelling activity that focuses on inelastic deformation, material degradation and fracture, or the development of microstructures during processing or high temperature exposure. The impact of these techniques is likely to be signifiant within the lifetime of the grant.
The techniques developed in this research will impact on other areas of technology. They can be extended to other systems that are prone to hydrogen embrittlement, such as zirconium fuel rod casing in nuclear reactors and titanium components in aerospace engines. Companies involved in the development and running of nuclear power plant, such as EDF Energy, and aerospace engines such as Rolls-Royce and British Airways, will directly benefit, with the new techniques allowing alloys to be developed that are more resistant to the agressive environments they operate in. Impact in these areas is likely to be within 20 years, but will require additional research to build on the work of the programme grant.
The full range of experimental and theoretical techniques developed in this research will be of benefit to a broad academic community. For example, the Baysian enhanced APT imaging techniques for the determination of defect structures and energies can be applied to a wide range of material defects and types of solute atmospheres. This will provide valuable new insights into defect structures and how they influence material behaviour. Similarly, the project will result in significant advances in a range of modelling techniques, from atomistic through to continuum, and their integration to provide material models across a wide range of temporal and spacial scales. These techniques will be relevant to any modelling activity that focuses on inelastic deformation, material degradation and fracture, or the development of microstructures during processing or high temperature exposure. The impact of these techniques is likely to be signifiant within the lifetime of the grant.
Organisations
- University of Oxford (Lead Research Organisation)
- NOMAD Team (Collaboration)
- Max Planck Society (Collaboration)
- Tata Steel Europe (Collaboration)
- ThyssenKrupp Steel Europe (Collaboration)
- Ruhr University Bochum (Collaboration)
- Granta Design (United Kingdom) (Project Partner)
- National Physical Laboratory (Project Partner)
- ThyssenKrupp (Germany) (Project Partner)
- Vanitec (Westerham) (Project Partner)
- Rolls-Royce (United Kingdom) (Project Partner)
- Tata Group UK (Project Partner)
- Sheffield Forgemasters Engineering Ltd (Project Partner)
- SKF Group (UK) (Project Partner)
Publications
Alexander Stopher M
(2016)
Hydrogen embrittlement in bearing steels
in Materials Science and Technology
Alexander Stopher M
(2016)
Hydrogen embrittlement in bearing steels
Alotta G
(2016)
On the behavior of a three-dimensional fractional viscoelastic constitutive model
in Meccanica
Baldock R
(2017)
Constant-pressure nested sampling with atomistic dynamics
Baldock R
(2016)
Determining pressure-temperature phase diagrams of materials
in Physical Review B
Baldock RJN
(2017)
Constant-pressure nested sampling with atomistic dynamics.
in Physical review. E
Barrera O
(2016)
Modelling the coupling between hydrogen diffusion and the mechanical behaviour of metals
in Computational Materials Science
Barrera O
(2018)
Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum.
in Journal of materials science
Barrera O
(2018)
Correction to: Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum
in Journal of Materials Science
Description | The major highlights of the research to date are: • We have designed 3 new nanoprecipitate strengthened (NP) steels and 3 martensitic bearing steels, which provide a combination of high strength and H trapping. One of the nanoprecipitate steels has been patented. Others are pending. • The patented NP steel provides high strength and H trapping using a relatively simple microstructure (essentially small coherent vanadium carbide particles in an iron matrix). This steel is providing a focus for many of our experimental and modelling activities. • We have conducted the highest resolution studies to date, which map out the distribution of Deuterium in a charged sample using the atom probe technique. For the first time, we have demonstrated that the Deuterium in a particle strengthened material is distributed throughout the volume of the particles. This has significant implications for modelling and the performance of these steels. • New models for diffusion of H have been developed for martensitic steels that take into account the contribution and interaction between the full range of microstructural features. • We have extended the range of modelling techniques that can be used to calculate interatomic forces in the Fe-C-H system. Before HEmS, studies were limited to using Density Functional Theory (DFT) (which is too slow and cumbersome) and the Embedded Atom Method (EAM) (which is unreliable in view of magnetism and the complex nature of the H-Fe interaction). We have developed two new approaches based on a new Tight Binding (TB) model for C and H in Fe and the use of Gaussian Approximation Potentials (GAP), based on techniques employed in machine learning. The GAP for Fe-H is now being tested and that for Fe-C is under development. We have developed a new class of machine-learning-based, non parametric classical interatomic force fields that are more accurate but as fast as the parametric force fields available in the literature, and demonstrated them for Fe and Ni. We have developed a database of atomistic structures for grain boundaries in BCC Fe ("Imeall", www.imeall.co.uk) containing over 250 canonical structures curated with QM, EAM, GAP, and classical force fields; we equipped the database with analytic and graphics tools, and prepared tutorials for its usage. This work offers the prospect of a genuine revolution in the description and implementation of interatomic forces. • We published the first DFT-based QM/MM MD simulation of stress-corrosion leading to brittle fracture. The work establishes the importance of the chemical role of environmental factors in setting quantitatively the fracture toughness and the crack tip processes responsible for the observed brittle behaviour. • We have developed fully coupled finite element (FE) models of plastic deformation, hydrogen diffusion and cohesive failure. We have also devloped a new 3D dislocation dynamics code for finite bodies, which takes into account the effect of hydrogen on: elastic shielding of dislocations; dislocation mobility; and dislocation core energy. Models for these processes have been developed from the atomistic simulations described above. A wide range of simulations have been undertaken for fcc and bcc materials, which explore junction formation and growth and how hydrogen influences the development of dislocation structure and stress distribution within a material. These simulations also provide insight into the HELP mechanism of hydrogen embrittlement. A major new mechanism of hydrogen embrittlement has been proposed. |
Exploitation Route | Potential for development of new steels, currently under review or patent pending, by manufacturers and end users, particularly materials development, transport and energy, all within developments towards a 'Hydrogen economy' |
Sectors | Aerospace Defence and Marine Energy Manufacturing including Industrial Biotechology Transport |
URL | http://www.hems.ox.ac.uk/ |
Description | A new high strength steel has been invented, which is based on nanoprecipitation. This steel shows superior resistance to hydrogen embrittlement compared to equivalent strength high strength steels. The steel has been patented and the laboratory based processing has been upscaled to plant trials and now to a new commercial product at Tata Steel Europe. A new low-cost medium-manganese transformation-induced plasticity (TRIP) maraging steel, has been designed and manufactured. It successfully combines a microstructure of optimised reverted austenite for ductility and fine carbides for strengthening. The steel has the same mechanical properties as the existing maraging steels but has been designed with microstructural hydrogen traps to provide clear resistance to hydrogen embrittlement. The new maraging steel has considerable potential in the automotive market and collaboration is currently being explored with industry for upscaling production towards manufacturing. New results are providing and offer the potential for major impacts for the design of new steels with enhanced properties. A particular example of this is the understanding gained from how hydrogen is trapped at precipitates, leading to an understanding of the most effective traps, which has a significant impact on materials design. The major contributions to this are: a definitive atomic scale experimental analysis of a high strength steel demonstrated that hydrogen could be trapped inside vanadium carbide precipitates rather than at the precipitate/matrix interface; the trapping of hydrogen in vanadium carbide resulted in swelling of the precipitate, which distorted the strain field in the adjacent matrix (this has a strong effect on crack propagation path through steel, which nevertheless remained highly crystallographic); the reasons that vanadium carbides are far better than titanium carbides in reducing susceptibility to hydrogen embrittlement in high strength steels have been explained in detail (this allowed the design of a high strength steel with greatly reduced susceptibility to hydrogen embrittlement). HEmS has brought theory and modelling to the attention of Industry, not only in relation to studies of hydrogen embrittlement, but also in related fields of materials engineering. This has allowed relationships established with industrial partners during HEmS, in particular, to be strengthened resulting in the application of techniques and models developed during HEmS to be employed to provide new insights into industrial problems. This includes: studies of carbon diffusivity and dark etching regions in failed bearings with SKF, which have resulted in new insights of these phenomena; a novel formulation of the formation of accelerated white etching areas under rolling contact fatigue which impacts bearing and gear design; and use of continuum and interface failure models developed by HEmS to model and evaluate the performance of materials for industry in aggressive environments. The focus of HEmS was on the effect of hydrogen in steels. The impact of the techniques employed and new physical insights obtained has been extended to other classes of engineering materials, e.g. titanium, zirconium and nickel based alloys, the effect of other atomic species, e.g. carbon, as well as to geological materials. Examples of some ongoing applications and impact can be found at martensite.org. |
First Year Of Impact | 2017 |
Sector | Aerospace, Defence and Marine,Energy,Manufacturing, including Industrial Biotechology,Transport |
Impact Types | Economic |
Description | Joined Rolls-Royce core materials technical focus group |
Geographic Reach | National |
Policy Influence Type | Membership of a guideline committee |
Description | (ENTENTE) - European Database for Multiscale Modelling of Radiation Damage |
Amount | € 4,938,148 (EUR) |
Funding ID | 900018 |
Organisation | European Commission |
Sector | Public |
Country | European Union (EU) |
Start | 08/2020 |
End | 08/2024 |
Description | (NOMAD CoE) - Novel Materials Discovery |
Amount | € 5,045,821 (EUR) |
Funding ID | 951786 |
Organisation | European Commission |
Sector | Public |
Country | European Union (EU) |
Start | 09/2020 |
End | 09/2023 |
Description | A tool for atomic scale simulation of corrosion: applications to Mg and Ti alloys |
Amount | £451,568 (GBP) |
Funding ID | EP/R005230/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2017 |
End | 11/2021 |
Description | A tool for atomic scale simulation of corrosion: applications to Mg and Ti alloys |
Amount | £451,568 (GBP) |
Funding ID | EP/R005230/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2017 |
End | 11/2022 |
Description | Data-driven modelling of irradiation induced defects in fusion materials |
Amount | £50,000 (GBP) |
Organisation | Culham Centre for Fusion Energy |
Sector | Academic/University |
Country | United Kingdom |
Start | 09/2022 |
End | 09/2026 |
Description | EPSRC Centre for Doctoral Training in Modelling of Heterogeneous Systems |
Amount | £5,752,654 (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 | European Database for Multiscale Modelling of Radiation Damage (ENTENTE) |
Amount | € 4,000,000 (EUR) |
Funding ID | 900018 |
Organisation | European Atomic Energy Commission (EURATOM) |
Sector | Public |
Country | Belgium |
Start | 08/2020 |
End | 08/2024 |
Description | Hydrogen diffusion |
Amount | £301,830 (GBP) |
Organisation | Rolls Royce Group Plc |
Sector | Private |
Country | United Kingdom |
Start | 03/2023 |
End | 03/2025 |
Description | Hydrogen diffusion and trapping in multi-principal component alloys |
Amount | £57,000 (GBP) |
Organisation | Henry Royce Institute |
Sector | Academic/University |
Country | United Kingdom |
Start | 09/2022 |
End | 09/2023 |
Description | NICOP |
Amount | $180,000 (USD) |
Funding ID | N6-2909-15-1-N079 |
Organisation | US Navy |
Department | US Office of Naval Research Global |
Sector | Academic/University |
Country | United States |
Start | 04/2015 |
End | 05/2017 |
Description | Practice and theory in the design of martensitic steels |
Amount | £446,771 (GBP) |
Funding ID | EP/V001809/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 03/2021 |
End | 08/2024 |
Description | Practice and theory in the design of martensitic steels |
Amount | £378,451 (GBP) |
Funding ID | EP/V001787/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 02/2021 |
End | 01/2024 |
Description | Predictive Modelling of the Fundamentals of Failure in Metals |
Amount | £100,729 (GBP) |
Funding ID | EP/P002188/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 07/2016 |
End | 07/2018 |
Description | Reducing Risk through Uncertainty Quantification for Past, Present and Future Generations of Nuclear Power Plant |
Amount | £205,387 (GBP) |
Funding ID | EP/R012474/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 03/2018 |
End | 02/2021 |
Description | Senior Research Fellowship |
Amount | £760,000 (GBP) |
Organisation | Royal Academy of Engineering |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start | 03/2022 |
End | 02/2027 |
Description | Spanning the scales: insigts into dislocation mobility provided by machine learning and coarse-grained models |
Amount | £50,000 (GBP) |
Organisation | Atomic Weapons Establishment |
Sector | Private |
Country | United Kingdom |
Start | 09/2021 |
End | 09/2025 |
Description | The Nature of Interatomic Forces in Metallic Systems |
Amount | £385,475 (GBP) |
Funding ID | RPG-2017-191 |
Organisation | The Leverhulme Trust |
Sector | Charity/Non Profit |
Country | United Kingdom |
Start |
Title | 3D Discrete Dislocation Plasticity Code |
Description | Finite domain discrete dislocation plasticity code to allow easier simulations of micro mechanical tests such as nano-indentation, microcatilever beam bending and pillar compression. Written mainly in Matlab and based on original DDLab from Lawrence Livermore National lab. |
Type Of Material | Computer model/algorithm |
Year Produced | 2021 |
Provided To Others? | Yes |
Impact | Code provided new insights into the relationship between dislocation structure evolution and mechanical properties. Several papers have resulted from the development and use of this code. |
URL | https://github.com/TarletonGroup/EasyDD |
Title | ABAQUS UMAT and UEL routines for combined mechanical behaiour and diffusional transport of hydrogen |
Description | ABAQUS UMAT and UEL routines using hydrogen concentration as a state variable. Continuum deformation and interface failure (cohesive zone type) models are available. |
Type Of Material | Computer model/algorithm |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | This paper provides an approach to modelling hydrogen embrittlement that can be combined with the widely used commercial finite element code ABAQUS. It is an approach that has been widely taken up in the community. The code will be made available in the near future |
Title | Gaussian Approximation Potential for Tungsten |
Description | Potential and original training data. The GAP code to is used to work with this potential, see https://libatoms.github.io/GAP/ |
Type Of Material | Database/Collection of data |
Year Produced | 2022 |
Provided To Others? | Yes |
URL | https://www.repository.cam.ac.uk/handle/1810/341742 |
Title | Granta MI HEmS Database |
Description | Database of Computed and Experimental Information to support HEmS activities: The project is a partnership between HEmS and Granta Ltd, a materials informatics software company based in Cambridge. In collaboration with Granta, we have set up a database that will hold a wide range of materials information, focussing on computed properties that are outputs (and inputs) of simulations, but also holding some experimental measurements. The database supports other HEmS activities. In particular, it can pool together all the density functional modelling that is carried out in various sub-projects of other HEmS work packages, as well as provide a traceable provenance for higher level information derived from that first principles data, e.g. inter atomic potentials, free energies, phase diagrams. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | The aim of the project is to take the "Materials Informatics" product of Granta and customise it to cater for the storage of computed data, focussing on atomic scale properties. An installation of the Granta MI software will be hosted by Granta for the use of the HEmS project partners. A public facing version will hold published parts of the database which will be accessible anonymously online. Progress to date: An installation of Granta MI has been set up and is available for the deposition of atomistic configuration sets, associated calculated data, related publications, etc. Some level of access control is provided, with the ability to limit editing and viewing of the data within research groups and the HEmS consortium. The database is currently being populated with data from the groups of Csanyi (WP3) and Rivera (WP1) from the HEmS grant, who have engaged with Granta directly. Other groups from within the HEmS grant and we hope outside the grant, groups will submit their data to the database. The public facing interface of the database is at https://fcf.grantami.com/HEmSglobal/index.aspx |
URL | https://fcf.grantami.com/HEmSglobal/index.aspx |
Title | Imeal database as part of NOMAD Centre of Excellence |
Description | The Imeal database of iron grain boundary structures reported in the reference below has been made available as part of the NOMAD Centre of Excellence https://nomad-coe.eu , which involves HeMS researchers Kermode and Csanyi. H. Lambert, A. Fekete, J. R. Kermode, and A. D. Vita, Imeall: A Computational Framework for the Calculation of the Atomistic Properties of Grain Boundaries, Comput. Phys. Commun. 232, 256 (2018). |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
Impact | This makes novel and systematic studies conducted in HEmS on the structure of grain boundaries and how this is influenced by the presence of hydrogen available to the wide research community working on atomistic modelling. |
URL | https://nomad-coe.eu |
Title | Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries |
Description | We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in alpha-iron for various interatomic potentials. The package's capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite. |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
URL | https://data.mendeley.com/datasets/nj77stc62b/1 |
Title | Improved ABAQUS UMAT and UEL routines for studying hydrogen embrittlement |
Description | User subroutines that can be used in the commercial finite element code ABAQUS. These use chemical potential as a state variable and allows for a consistent approach for dealing with bulk behaviour and interfaces, whilst also providing a simpler mathematical structure. |
Type Of Material | Computer model/algorithm |
Year Produced | 2020 |
Provided To Others? | Yes |
Impact | This provides an important contribution that is applicable for a wide range of practical applications (as well as H diffusion, research is also relevant to Li ion batteries etc). It provides a fully consistent description of bulk and interface behaviour that can be readily implemented in commercial finite element codes. The code will be made available in the nead future. |
Title | QUIP (quantum mechanics and interatomic potentials) and GAP Gaussian approxiamation potentials) |
Description | Codes and data for QUIP (quantum mechanics and interatomic potentials) and GAP (Gaussian approximation potentials) |
Type Of Material | Computer model/algorithm |
Year Produced | 2018 |
Provided To Others? | Yes |
Impact | The QUIP (quantum mechanics and interatomic potentials) and GAP (Gaussian approximation potentials) codes which were enhanced during the HEmS Programme grant as described in reference below are now available to all academics: QUIP is distributed under an open-source GPL licence, while GAP is distributed under an academic software license and can also be licensed commercially. See https://libatoms.github.io for further details. D. Dragoni, T. D. Daff, G. Csányi, and N. Marzari, Achieving DFT Accuracy with a Machine-Learning Interatomic Potential: Thermomechanics and Defects in Bcc Ferromagnetic Iron, Phys. Rev. Materials 2, 1939 (2018). The GAP potentials in particular provides a major advance in the field for the determination of interatomic potentials. |
URL | https://libatoms.github.io |
Title | Research data supporting "De novo exploration and self-guided learning of potential-energy surfaces" |
Description | This dataset supports our work on Gaussian Approximation Potential driven random structure searching (GAP-RSS) models for exploring and fitting potential-energy surfaces of materials. It provides, in separate tar archives, an implementation of the methodology and the final GAP-RSS models as reported in the associated publication. |
Type Of Material | Database/Collection of data |
Year Produced | 2019 |
Provided To Others? | Yes |
URL | https://www.repository.cam.ac.uk/handle/1810/297743 |
Description | Development of a High Strength Steel with Hydrogen Trapping Sites |
Organisation | Tata Steel Europe |
Country | United Kingdom |
Sector | Private |
PI Contribution | To manufacture a range of bespoke steels with enhanced resistance to hydrogen embrittlement using the combined outputs of all Work Packages within the HEmS grant. |
Collaborator Contribution | Support of bespoke steels manufacture through Tata Steel PhD student iCASE award. |
Impact | One variant of this steel has been patented by Tata Steel. One grade of steel is now commercially available with another grade due to be commercialised shortly. Work is on-going now on another grade steel for commercialisation. |
Start Year | 2014 |
Description | Hydrogen Charging Studies of a Nanoprecipitation Steel |
Organisation | ThyssenKrupp Steel Europe |
Country | United Kingdom |
Sector | Private |
PI Contribution | The nanoprecipitation steels were developed for both high strength and ductility. This steel was developed as a model steel for studying hydrogen embrittlement to provide input into the modelling packages within the HEmS grant and to provide basic insight into the embrittlement mechanisms. To investigate the efficiency of coherent vanadium carbides as hydrogen trapping sites. To provide input parameters and understanding for model development. To investigate the mechanisms of hydrogen embrittlement. |
Collaborator Contribution | A regime for charging specimens with deuterium was established through testing. |
Impact | This work has provided vital insight into the trapping mechanisms. It has detailed key information that will be used in the modelling programme on the precipitate interface structure, the location of the hydrogen trapping and deformation mechanisms in a charged specimen. It will also inform the steel development programme in the bid to develop a 1.2GPa strength grade steel. |
Start Year | 2014 |
Description | NOMAD - NOVEL MATERIALS DISCOVERY LAB (NOMAD) |
Organisation | NOMAD Team |
Country | United Kingdom |
Sector | Private |
PI Contribution | The work within Prof Alessandro De Vita's HEmS group at Kings College establish the Kings College research group as a leader in "big data"-related materials modelling, enabling bids for related funding to be obtained and shared methods between projects with related goals: EC- Funding of a H2020 EU Centre of Excellence (CoE) (2015-2018) "NOVEL MATERIALS DIS-COVERY (NOMAD)", (worth approximately €5M) centred on data curation and inference, with MPG, Cambridge, Aalto, Barcelona, Humboldt and TU-Denmark universities, Garching, CSC and Barcelona Supercomputing Centres, is funding two PDRAs for three years at KCL, and one PDRA for one year at Warwick (supervised by J.Kermode [HEmS Associate/former grant member]). Professor De Vita is leading Work Package 5 within the NOMAD consortium. |
Collaborator Contribution | This data -related aspect created a useful synergy with the EC-funded NOMAD CoE, within which A.De Vita's group develops database-related analytic tools and industrial outreach. (Following their endorsement of the HEmS proposal, BP has now volunteered a representative in the NOMAD's Industrial Advisory Committee, also notably including BASF). |
Impact | The Novel Materials Discovery (NOMAD) Laboratory maintains the largest Repository for Input and Output files of all important Computational Materials Science Codes. From its open-access data it builds several Big-Data Services helping to advance materials science and engineering. |
Start Year | 2016 |
Description | Professor Michael Finnis - MPIE and Ruhr University Bochum |
Organisation | Max Planck Society |
Department | Max Planck Institute for Iron Research |
Country | Germany |
Sector | Charity/Non Profit |
PI Contribution | Prof Finnis spends 2 months each summer at the MPIE and the Interdisciplinary Centre for Advanced Materials Simulation' in Bochum as part of his Alexander von Humboldt Fellowship to work on the further development of atomistic models. Finnis will spend several weeks during 2017 as a guest scientist at the MPIE in Düsseldorf and ICAMS at the Ruhr-Universität, Bochum, where other work on modelling hydrogen in steel is in progress, and the Directors have a strong interest in following the progress we are making in the HEmS grant. |
Collaborator Contribution | Information and research sharing, based around the development of atomistic models that model hydrogen in steel. |
Impact | Significant progress in researching 'Stability of Transitional Iron Carbides' This project was initiated following discussions with the Cambridge Materials group within HEmS and Materials at Oxford, who drew our attention to the current uncertainties and controversies about the structure of certain iron carbides that appear during the ageing of martensite. It is a small contribution to the question of the existence and stability of possible traps for sequestration of hydrogen. |
Start Year | 2015 |
Description | Professor Michael Finnis - MPIE and Ruhr University Bochum |
Organisation | Ruhr University Bochum |
Country | Germany |
Sector | Academic/University |
PI Contribution | Prof Finnis spends 2 months each summer at the MPIE and the Interdisciplinary Centre for Advanced Materials Simulation' in Bochum as part of his Alexander von Humboldt Fellowship to work on the further development of atomistic models. Finnis will spend several weeks during 2017 as a guest scientist at the MPIE in Düsseldorf and ICAMS at the Ruhr-Universität, Bochum, where other work on modelling hydrogen in steel is in progress, and the Directors have a strong interest in following the progress we are making in the HEmS grant. |
Collaborator Contribution | Information and research sharing, based around the development of atomistic models that model hydrogen in steel. |
Impact | Significant progress in researching 'Stability of Transitional Iron Carbides' This project was initiated following discussions with the Cambridge Materials group within HEmS and Materials at Oxford, who drew our attention to the current uncertainties and controversies about the structure of certain iron carbides that appear during the ageing of martensite. It is a small contribution to the question of the existence and stability of possible traps for sequestration of hydrogen. |
Start Year | 2015 |
Description | BBC World Service "Steel" Programme |
Form Of Engagement Activity | A press release, press conference or response to a media enquiry/interview |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | Professor Mark Rainforth participated in the BBC world service 'Forum' programme, with the discussion topic of steels (www.bbc.co.uk/programmes/p030mb9q). This was broadcast via the BBC World Service worldwide and is still available on the BBC website. |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.bbc.co.uk/programmes/p030mb9q |
Description | BBC World Service Steel Programme 'The Forum' |
Form Of Engagement Activity | A broadcast e.g. TV/radio/film/podcast (other than news/press) |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Media (as a channel to the public) |
Results and Impact | Professor Mark Rainforth (CI, Sheffield University) participated in the BBC world service 'Forum' programme, with the discussion topic of steels (www.bbc.co.uk/programmes/p030mb9q). This was broadcast via the BBC World Service worldwide and is still available on the BBC website. |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.bbc.co.uk/programmes/p030mb9q |
Description | Cutting edge alloys for resource efficiency |
Form Of Engagement Activity | A press release, press conference or response to a media enquiry/interview |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | An introductory press release to provide a short overview of the Project and its aims and to promote the Project's Inaugural Workshop in September 2015. |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.darealloys.org/news |
Description | HEmS Earley Career Researchers & Industry workshop - |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | The first HEmS ECR / industrial workshop was held in Sept 15 and included early career and established research and development engineers from industry and covered H embrittlement in titanium, nickel and zirconium alloys as well as steels. The second workshop was held in Sept 16 and involved an expanded list of companies and young and established researchers from across Europe. These events have now gathered momentum, with significant interest from industry. The next planned workshop will be in 2017 and will take a new format, with industry posing challenges that they face to the Early Career group who will discuss potential solutions. |
Year(s) Of Engagement Activity | 2015,2016 |
URL | http://www.hems.ox.ac.uk/ |
Description | Invited Talk by Prof Pedro Rivera, Denver, USA |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Prof Pedro Rivera-Diaz-Del-Castillo, the HEmS CI from Lancaster University will be presenting a talk entitled "Rolling Contact Fatigue Transformations in Aero Steels: the effect of temperature on microstructural decay" at the 12th International Symposium on Rolling Bearing Steels, 15-17 May 2019, Denver, CO, USA. This is an Invited talk that is directly associated with the HEMS project. In addition to the audience at the event, the media coverage associated with this annual international symposium should ensure that details of this work under HEmS will be widely distributed to many potentially interested parties. |
Year(s) Of Engagement Activity | 2012,2019 |
Description | Invited talk by Prof Pedro Rivera, at an international symposium, China |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Prof, Pedro Rivera-Diaz-Castillo, the HEMs CI based at the University of Lancaster presented an invited talk about HEmS activities entitled "The relationship between 100Cr6 steelmaking, inclusion microstructure and rolling contact fatigue performance" at the International Symposium on Rolling Bearings, 18-21 September 2018, Shanghai, China. |
Year(s) Of Engagement Activity | 2018 |
Description | Keynote speech by Prof Pedro Rivera at an international event, Mexico |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Prof, Pedro Rivera-Diaz-Castillo, the HEMs CI based at the University of Lancaster presented a talk entitled "Hydrogen diffusion and trapping: perspectives for microstructure design against hydrogen em- brittlement," This HEmS related presentation was the keynote address at CALPHAD XLVII, May 27 to June 1 2018, Queretaro, Mexico. |
Year(s) Of Engagement Activity | 2018 |
Description | Manchester workshop |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Industry/Business |
Results and Impact | A workshop to tell the community of the equipment already received in the Henry Royce Institute and to obtain feedback from the community on the strategy going forward. |
Year(s) Of Engagement Activity | 2018 |
Description | Oxford Science Blog |
Form Of Engagement Activity | Engagement focused website, blog or social media channel |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | Interview with Science writer with Prof Alan Cocks (HEmS PI) for the Oxford University Science Blog, 'How can engineers make steel that doesn't baulk at hydrogen?'. Interview piece for the Oxford University Science Blog about the problem of hydrogen embrittlement in metals and how scientists have used different techniques to overcome this problem. |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.ox.ac.uk/news/science-blog/how-can-engineers-make-steel-doesnt-baulk-hydrogen |
Description | Presentation to NTNU and SINTEF, Norway |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Haiyang Yi presented the latest HEmS results to the colleagues in NTNU and SINTEF in Norway in August 2018. The hosts posted this as a news item on twitter. |
Year(s) Of Engagement Activity | 2018 |
Description | Royal Society Discussion Meeting |
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 | A bid led by Professor Tony Paxton to the Royal Society to hold a Royal Society sponsored Scientific Discussion Meeting was successful. A 3-day meeting involving many leading international researchers on "The Challenges of Hydrogen and Metals", its role in energy and how it influences the properties of a wide range of engineering alloys will be held at the Royal Society in London in Jan 17, see https://royalsociety.org/science-events-and-lectures/2017/01/hydrogen-and-metals/. This is also a major advocacy event with a major session on political, economic and environmental concerns led by Jon Saltmarsh from the Department for Business, Energy and Industrial Strategy. |
Year(s) Of Engagement Activity | 2016 |
URL | https://royalsociety.org/science-events-and-lectures/2017/01/hydrogen-and-metals/ |
Description | Seminar in Freiburg, Germany |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Prof AT Paxton presented a paper entitled "Hydrogen in iron: theory and modelling" during a seminar at Fraunhofer IWM, Freiburg, Germany on 13 June 2018 |
Year(s) Of Engagement Activity | 2018 |
Description | Talk at focused symposium on Hydrogen Embrittlement at the MSE conference, Germany |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Talk on developing new steels more resistant to hydrogen embrittlement. |
Year(s) Of Engagement Activity | 2018 |
Description | Tutorial at NOMAD Industry meeting |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Undergraduate students |
Results and Impact | Hands-on tutorial session to demonstrate and test the recently developed "Imeall" iron grain boundary database. On 05 - 06 February 2018, The EC-funded NOMAD Centre of Excellence hosted its third Industry Meeting at the Cumberland Lodge, Windsor. The focus was on showcasing tools for research based on data generation, curation and inference, and its impact on industrial R&D. A particular emphasis was placed on metallurgy, including representatives from Arcelormittal (keynote speaker: Dr. Astrid Perlade, Paris, France), Rolls Royce (keynote speaker Mr. Benjamin Saunders, Derby UK), Baker Hughes, Granta Design Ltd, and Johnson Matthey. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.nomad-coe.eu/the-project/outreach/outreach-workshops-tutorials |
Description | UNIQ Summer School |
Form Of Engagement Activity | Participation in an open day or visit at my research institution |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Schools |
Results and Impact | This UNIQ Materials Science course is an opportunity for students to experience a subject that is not offered at A-Level but uses concepts across a broad spectrum of subjects from maths to chemistry to engineering to even biology. The aim of the course is to give brief insight into this unique subject, and to break down those conventional physics, chemistry, maths subject separations. Lectures include topics such as molecular modelling, photovoltaic cells and materials for nuclear fusion, then move onto a more practical element in the afternoons, where students get to experience making your own solar cells and running mechanical property tests - sometimes with open ended investigation. There is also a tutorial session in groups of 3 to give students the full "Oxford experience", giving you them the chance to converse with experts in their field. A few tips on interviews can be picked up during the mock interview session later in the week. UNIQ is a free summer school. Most of the students that were selected to attend the school meet one or both conditions of being from a disadvantaged socio-economic background and/or from a neighbourhood with low participation in higher education. A number of the students who attended the school ultimately applied to study Materials Sceince at Oxford |
Year(s) Of Engagement Activity | 2015 |
URL | http://www.uniq.ox.ac.uk/content/materials-science-0 |
Description | YouTube video |
Form Of Engagement Activity | A broadcast e.g. TV/radio/film/podcast (other than news/press) |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Public/other audiences |
Results and Impact | The video is receiving approx 1000 views / year and gives an overview of the HEmS project to the general public. |
Year(s) Of Engagement Activity | 2020 |
URL | https://www.youtube.com/watch?v=M7cb1I_FhaQ |