European Database for Multiscale Modelling of Radiation Damage

Project Information

ENTENTE

Grant agreement ID: 900018

DOI

10.3030/900018

Project closed

EC signature date 18 May 2020

Start date 1 September 2020

End date 31 August 2024

Funded under

• Euratom

Total cost

€ 4 938 147,94

EU contribution

€ 4 000 000,00

Coordinated by

CENTRO DE INVESTIGACIONES ENERGETICAS MEDIOAMBIENTALES Y TECNOLOGICAS
Spain

Periodic Reporting for period 3 - ENTENTE (European Database for Multiscale Modelling of Radiation Damage)

Reporting period: 2023-09-01 to 2024-08-31

Summary of the context and overall objectives of the project

The problem that ENTENTE address is the management of data from experiments and models to assess the reactor pressure vessel integrity. A high-quality data on radiation damage of PRV steels and model alloys has been produced in previous EU-funded project and other International and national initiatives. It is therefore time to capitalize on all of the previous efforts by using modern software engineering tools and data extraction and management approaches. Accordingly, the backbone of the ENTENTE project is the creation of an experimental/modelling database that, by using innovative concepts (e.g. data format for microstructural data, artificial intelligence analysis), should include the full range of data, allowing their use not only for model development and validation, but also for model development in a data-driven modelling framework. New data format to collect quantifiable microstructure information, raw data from models and advanced data management techniques will all allow the improvement of the SOTERIA platform, enabling its use as a tool for assessing neutron irradiation embrittlement for LTO of the current LWRs fleet and advanced Gen III/III+ reactors.
ENTENTE aims to design a new European experimental/modelling materials database to collect and store highly-relevant data on radiation damage of Reactor Pressure Vessel (RPV) steels, according to FAIR (Findability, Accessibility, Interoperability, and Reusability) principles.
The specific objectives can be grouped into technical and exploitation objectives. Specific technical objectives of the project are:
-Design and maintain a unique experimental/modelling database for model validation and calibration
-Collect previous data and enrich the database with microstructural and mechanical data on neutron irradiated RPV materials to fill gaps
-Development of advanced models based on data analytics/mining and previous knowledge
The exploitation objectives of the project are:
-IMPROVE THE SOTERIA PLATFORM
-ENCOURAGE DISSEMINATION OF RESULTS
-FOSTER INTERNATIONAL COOPERATION

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

The database design was supported by nine data committees were constituted, each being dedicated to an experimental or modelling technique of interest.A first version of the database has been implemented using PostgreSQL. The database considers a hybrid architecture in which Zenodo is used to store binary data. This prototype includes the high-level part of the domain (common to all techniques in RPV investigations), mechanical properties and microstructure techniques. Two database access interfaces have been implemented: one corresponding to data retrieval and a second one corresponding to data ingestion. These interfaces have been built using the Streamlit framework and Python.
Characterization of un-irradiated materials microstructures has been carried out to have the reference data for experiments with irradiated material but also as input for modelling actions. Modelling effort is applied focusing on various, embrittlement related topics. Hybrid-(O)KMC models has been demonstrated and constructed to incorporate microstructural effects, chemical component heterogeneities and irradiation effects. Combination of APT/PAS technique with DFT modelling approach was brought to operational condition and the verification of the models are being performed. Initial comparison shows very encouraging results and suggests that the models are capable of addressing effects of local segregation quite well.
The ENTENTE exploitation team has been set-up with relevant EU and non-EU industrial partners to assess the fitness of the ENTENTE database and SOTERIA platform to study different reference cases. Some reference cases were identified to support ASME code cases on the use of Master Curve. The interaction within different projects and initiatives has been done in several meeting, instead for a single meeting, as most of them were done through video conferences. The most representatives are the dialogue with SNTEP sister project STRUMAT-LTO and FRACTESUS as this project also deals with the RPV embrittlement assessment. Also a strong communication has been established with different NEA expert groups

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

Compared to previous efforts, the ENTENTE database structure is much more comprehensive as it covers a wide range of both experimental and modelling techniques. The ontology for tensile data is under development. This will be a unique and innovative results as no previous work on this type was published before. The definition of ontologies will guarantee the interoperability of the ENTENTE DB with others material DBs
Working with the Phimeca team, CLOCK is now running within the SOTERIA environment with all tests passing. The output format has been finalised, including the input of image resolution, conversion of a real density to volumetric density, and error bars on the result. A typical TEM image can now be analysed automatically in about 5 min on a single processor
An innovative atomistic model is developed, combining quantum mechanics/molecular mechanics of the crack propagation in the presence of irradiation defects and realistic segregation level at grain boundaries. The developed combination of integrated computational materials engineering, machine learning boosted simulation/data processing methods, and hybrid-atomistic scale simulation approaches can be widely applied to various industrial sectors and sustained materials design. Hardening models based on the Nix-Gao approach and their application to predict the bulk-equivalent hardness of ion-irradiated layers of RPV steels from measured dependencies of the nanoindentation hardness on the contact depth have been elaborated.
FRA-G developed and applied two industrial relevant reference cases for the prediction of neutron embrittlement of RPV materials for LWRs for which comprehensive information is available ranging from the microstructure to the surveillance results (e.g. Charpy data, fracture toughness). These two references are related to mechanical properties and of high importance and benefit for end users, and contribute to the validation of following ASME code cases:
- ASME Code Case N-830 Revision 1: “Case N-830-1 Direct Use of Fracture Toughness for Flaw Evaluations of Pressure Boundary Materials in Class 1 Ferritic Steel Components Section XI, Division 1”.
- ASME Code Case N-914: “Accounting for the Effect of Embrittlement on Fracture Toughness Properties Used in Evaluations of Pressure Boundary Materials in Class 1 Ferritic Steel Components”.

ENTENTE main objectives

EBSD mapping on ANP-10 (HZDR)

ENTENTE mechanical properties database (UPM, CIEMAT, FRA-G)

Scatterplot relating the experimental and predicted TTS by Gradient Boosting

Irradiation embrittlement modelling in ferritic alloys. Calculation workflow, based on grain-scal