Periodic Reporting for period 1 - HyWay (Multiscale Characterisation and Simulation for Hydrogen Embrittlement Assessment: Development of an Open Knowledge Platform to Foster Capability Integration)
Reporting period: 2024-01-01 to 2025-06-30
The main objective of HyWay is to develop adaptive multiscale material modelling and characterisation suites for assessing interactions between hydrogen and advanced metallic materials and demonstrate their capabilities on hydrogen storage and transport components. Our ambition is to enable industries to be more efficient when developing and using new advanced materials, shorten the materials innovation cycle, seamlessly merge materials modelling and characterisation approaches along value chains, and create a robust material research ecosystem platform. To achieve it, HyWay will:
1. Establish novel multiscale materials characterisation techniques to investigate the interactions between hydrogen and advanced metallic materials,
2. Develop adaptive multiphysics-based materials modelling methods to understand hydrogen effects on metals from the atomic up to the macroscopic level,
3. Create open data and knowledge platform for seamlessly integrating characterisation and simulation data,
4. Demonstrate modelling and characterisation suites’ capability on user cases in industrial environments.
1. Establish novel multiscale materials characterisation techniques to investigate the interactions between hydrogen and advanced metallic materials,
2. Develop adaptive multiphysics-based materials modelling methods to understand hydrogen effects on metals from the atomic up to the macroscopic level,
3. Create open data and knowledge platform for seamlessly integrating characterisation and simulation data,
4. Demonstrate modelling and characterisation suites’ capability on user cases in industrial environments.
During the first reporting period, the HyWay project focused on developing adaptive multiscale material modelling and characterisation suites to assess interactions between hydrogen and advanced metallic materials. The project involved several work packages, including defining and applying multiscale modelling and experimental protocols, developing a digital infrastructure for managing data and metadata, and creating new experimental methods combined with advanced machine learning to analyse microstructure and its interaction with hydrogen and mechanical stress. Additionally, macro-mechanical testing methods were developed to investigate the effect of hydrogen on materials, and advanced characterisation techniques were applied to study the effects of hydrogen on plasticity and damage.
The main achievements during this period include the completion of the characterisation and simulation plan, the implementation of the first version of the Hydrogen-Material Interaction Ontology, and the design of the data and knowledge management platform. Initial characterisation by various methods was completed for Use Cases 1 and 2, and the influence of anisotropy on hydrogen embrittlement susceptibility was determined. Significant progress has been made in developing interatomic potentials for hydrogen-metal systems, enabling accurate simulations of hydrogen interactions at the atomic level, as well as multiscale and multiphysics models to predict hydrogen behaviour in metallic materials.
The main achievements during this period include the completion of the characterisation and simulation plan, the implementation of the first version of the Hydrogen-Material Interaction Ontology, and the design of the data and knowledge management platform. Initial characterisation by various methods was completed for Use Cases 1 and 2, and the influence of anisotropy on hydrogen embrittlement susceptibility was determined. Significant progress has been made in developing interatomic potentials for hydrogen-metal systems, enabling accurate simulations of hydrogen interactions at the atomic level, as well as multiscale and multiphysics models to predict hydrogen behaviour in metallic materials.
For the first reporting period, the HyWay project has made significant advancements beyond the current state of the art in understanding hydrogen-material interactions and developing innovative methodologies and models. In WP2, the project has successfully defined and executed a comprehensive characterisation and simulation plan, delivering materials to experimental partners and completing initial characterisation for Use Cases 1 and 2. WP3 has implemented the first version of the Hydrogen-Material Interaction Ontology (HMIO) and designed the data and knowledge management platform (DKMP), with the LCA tool nearing finalisation. WP4 has achieved initial characterisation using XRD, SEM, (3D) EBSD, and EDS for Use Cases 1 and 2, and has obtained local microstructure and chemical composition information by TEM and APT. WP5 has determined the influence of anisotropy on hydrogen embrittlement susceptibility for Use Cases 1 and 2, and conducted tensile tests at 240 bar for different strain rates. WP6 has carried out Synchrotron Diffraction Contrast Tomography (DCT) and FIB-EBSD for Use Cases 1 and 3, and performed absorption synchrotron tomography for Use Cases 1 and 2.
In WP7, the project has developed interatomic potentials for various hydrogen-metal systems, enabling accurate simulations of hydrogen interactions at the atomic level. Molecular dynamics simulations have provided insights into the mechanisms of hydrogen diffusion and trapping. At the same time, density functional theory (DFT) calculations have revealed significant changes in the electronic structure of metals due to the presence of hydrogen. These simulation results have been validated with experimental data. WP8 has successfully developed a phase field model for hydrogen diffusion-induced phase transformations, a finite-strain formulation for hydrogen transport, and a continuum model for the effects of hydrogen on plasticity. Additionally, a hydrogen-aware fracture model has been developed to assess the impact of hydrogen on material fracture properties, and a macroscopic hydrogen-sensitive model has been created, successfully bridging the scale from micro to macro models.
These achievements highlight the progress made in understanding hydrogen-material interactions and developing robust protocols for characterisation and modelling. The project is on track to achieve its objectives and make a significant contribution to the field of hydrogen storage and transport components.
In WP7, the project has developed interatomic potentials for various hydrogen-metal systems, enabling accurate simulations of hydrogen interactions at the atomic level. Molecular dynamics simulations have provided insights into the mechanisms of hydrogen diffusion and trapping. At the same time, density functional theory (DFT) calculations have revealed significant changes in the electronic structure of metals due to the presence of hydrogen. These simulation results have been validated with experimental data. WP8 has successfully developed a phase field model for hydrogen diffusion-induced phase transformations, a finite-strain formulation for hydrogen transport, and a continuum model for the effects of hydrogen on plasticity. Additionally, a hydrogen-aware fracture model has been developed to assess the impact of hydrogen on material fracture properties, and a macroscopic hydrogen-sensitive model has been created, successfully bridging the scale from micro to macro models.
These achievements highlight the progress made in understanding hydrogen-material interactions and developing robust protocols for characterisation and modelling. The project is on track to achieve its objectives and make a significant contribution to the field of hydrogen storage and transport components.