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MULTISCALE MODELLING FOR FUSION AND FISSION MATERIALS

Deliverables

Results of nanoindentation tests

The report will include results from nanoindentation using different indenter shapes and from the semi-empirical length-scale enabled analytical analysis of pristine material data carried out in subtask 6.3.

Validation of microstructure evolution models: limitations and applicability

A report that describes the status of the modelling tools used in this WP, particularly OKMC models, in terms of features included and those that must be developed, as well as the existing parameter set and needs. This assessment will be done comparing the results of the simulations to the existing experimental data at this point.

Physically based constitutive equations for describing deformation damage behaviour of F/M steels

Report on the development of physically based constitutive equations for describing deformation damage behaviour of F/M steels for large rotation and large deformation

OKMC study of microstructure evolution under neutron irradiation

This report will provide information about radiation-defect clusters: vacancy clusters, interstitial dislocation loops, etc. in terms of density and size versus radiation dose for a given temperature, taking into account the effect of C.

Dissemination action plan

The report outlines the plan for the dissemination of the results of M4F Project

Primary damage distributions in Fe and FeCr

A report that describes the main features of the initial damage distribution under different ion and neutron irradiation parameters. This information will be needed to select the optimal ion irradiation conditions.

Data Management Plan

The report contains the plan for the management of the data produced by M4F

Project quality plan

The report describes the measures for ensuring the quality management. I will describe: organisation of the working team; roles and responsibilities of each participant; control actions planned; time schedules; definition of requirement specifications and quality objectives; procedures for acceptance and quality control

First Activity Progress Report

The report describes the activities performed during the first reporting period and outlines the results obtained

MD simulations of dislocation – grain boundary interactions

Report on the transferability of dislocations through GBs and the role of the intrinsic defects at GBs.

Terms of reference for the SAC

The report describes the role and the duties of the SAC and will list the members, outlining their competencies and contribution to the Project

Report on the application of MD techniques for nano indentation measurements

The report will summarize MD results describing mechanisms taking place at the initial stage of plastic deformation upon the nanoindentation conditions.

Meso-scale mechanisms of interaction between dislocations and irradiation defects

Report on a detailed comparison between in-situ TEM observations and DD simulations of dislocation-radiation induced loop interactions, with an investigation of the variation of effective energies, which characterize the thermal activation of dislocation motion in presence of radiation defects.

Atomic-scale models for magnetism, finite temperatures and alloy concentration effects

This report will provide DFT data related to energetic properties of solutes, point defects and point defect clusters, by taking into account magnetic interactions and finite temperature effects

Determination of true stress true strain curves of irradiated F/M steels

Report on the determination of true stress true strain curves on selected irradiated F/M steels; Measurement of local deformation fields; investigation of strain rate effects (number of tests on n-irradiated materials is linked to the funding available).

Second Activity Progress Report

Report describing the activities and the results of the second reporting period

Nanoindentation test matrix

Description of the experimental work to be carried out including sample preparation protocol, nanoindentation test matrix and protocols for testing irradiated materials.

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Publications

Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores

Author(s): Alexandra M. Goryaeva, Clovis Lapointe, Chendi Dai, Julien Dérès, Jean-Bernard Maillet, Mihai-Cosmin Marinica
Published in: Nature Communications, Issue 11/1, 2020, ISSN 2041-1723
DOI: 10.1038/s41467-020-18282-2

Nanomechanical properties of low-energy Fe-ion implanted Eurofer97 and pure Fe

Author(s): M. Clozel, L. Kurpaska, I. Jóźwik, J. Jagielski, M. Turek, R. Diduszko, E. Wyszkowska
Published in: Surface and Coatings Technology, Issue 393, 2020, Page(s) 125833, ISSN 0257-8972
DOI: 10.1016/j.surfcoat.2020.125833

Relationships between depth-resolved primary radiation damage, irradiation-induced nanostructure and nanoindentation response of ion-irradiated Fe-Cr and ODS Fe-Cr alloys

Author(s): K. Vogel, C. Heintze, P. Chekhonin, S. Akhmadaliev, E. Altstadt, F. Bergner
Published in: Nuclear Materials and Energy, Issue 24, 2020, Page(s) 100759, ISSN 2352-1791
DOI: 10.1016/j.nme.2020.100759

Atomic processes of shear-coupled migration in { 112 } twins and vicinal grain boundaries in bcc-Fe

Author(s): N. Kvashin, P. L. García-Müller, N. Anento, A. Serra
Published in: Physical Review Materials, Issue 4/7, 2020, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.4.073604

Object kinetic Monte Carlo methods applied to modeling radiation effects in materials

Author(s): María J. Caturla
Published in: Computational Materials Science, Issue 156, 2019, Page(s) 452-459, ISSN 0927-0256
DOI: 10.1016/j.commatsci.2018.05.024

Dynamics of magnetism in Fe-Cr alloys with Cr clustering

Author(s): Jacob B. J. Chapman, Pui-Wai Ma, Sergei L. Dudarev
Published in: Physical Review B, Issue 99/18, 2019, ISSN 2469-9950
DOI: 10.1103/PhysRevB.99.184413

Interatomic potentials for irradiation-induced defects in iron

Author(s): Rebecca Alexander, Laurent Proville, Charlotte S. Becquart, Alexandra M. Goryeava, Julien Dérès, Clovis Lapointe, Mihai-Cosmin Marinica
Published in: Journal of Nuclear Materials, Issue 535, 2020, Page(s) 152141, ISSN 0022-3115
DOI: 10.1016/j.jnucmat.2020.152141

Vacancy-solute clustering in Fe–Cr alloys after neutron irradiation

Author(s): M.J. Konstantinović, A. Ulbricht, T. Brodziansky, N. Castin, L. Malerba
Published in: Journal of Nuclear Materials, Issue 540, 2020, Page(s) 152341, ISSN 0022-3115
DOI: 10.1016/j.jnucmat.2020.152341

Advanced atomistic models for radiation damage in Fe-based alloys: Contributions and future perspectives from artificial neural networks

Author(s): N. Castin, M.I. Pascuet, L. Messina, C. Domain, P. Olsson, R.C. Pasianot, L. Malerba
Published in: Computational Materials Science, Issue 148, 2018, Page(s) 116-130, ISSN 0927-0256
DOI: 10.1016/j.commatsci.2018.02.025

Advances on GenIV structural and fuel materials and cross-cutting activities between fission and fusion

Author(s): Lorenzo Malerba, Pietro Agostini, Marjorie Bertolus, Fabienne Delage, Annelise Gallais-During, Christian Grisolia, Karine Liger, Pierre-François Giroux
Published in: EPJ Nuclear Sciences & Technologies, Issue 6, 2020, Page(s) 32, ISSN 2491-9292
DOI: 10.1051/epjn/2019021

TEM Observation of Loops Decorating Dislocations and Resulting Source Hardening of Neutron-Irradiated Fe-Cr Alloys

Author(s): Frank Bergner, Mercedes Hernández-Mayoral, Cornelia Heintze, Milan J. Konstantinović, Lorenzo Malerba, Cristelle Pareige
Published in: Metals, Issue 10/1, 2020, Page(s) 147, ISSN 2075-4701
DOI: 10.3390/met10010147

Round Robin into Best Practices for the Determination of Indentation Size Effects

Author(s): Ana Ruiz-Moreno, Peter Hähner, Lukasz Kurpaska, Jacek Jagielski, Philippe Spätig, Michal Trebala, Simo-Pekka Hannula, Susana Merino, Gonzalo de Diego, Hygreeva Namburi, Ondrej Libera, Dimitry Terentyev, Tymofii Khvan, Cornelia Heintze, Nigel Jennett
Published in: Nanomaterials, Issue 10/1, 2020, Page(s) 130, ISSN 2079-4991
DOI: 10.3390/nano10010130

Microscopic structure of a heavily irradiated material

Author(s): P. M. Derlet, S. L. Dudarev
Published in: Physical Review Materials, Issue 4/2, 2020, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.4.023605

Elastic fields, dipole tensors, and interaction between self-interstitial atom defects in bcc transition metals

Author(s): S. L. Dudarev, Pui-Wai Ma
Published in: Physical Review Materials, Issue 2/3, 2018, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.2.033602

Continuum model for the core of a straight mixed dislocation

Author(s): Max Boleininger, Sergei L. Dudarev
Published in: Physical Review Materials, Issue 3/9, 2019, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.3.093801

Diffusion and interaction of prismatic dislocation loops simulated by stochastic discrete dislocation dynamics

Author(s): Yang Li, Max Boleininger, Christian Robertson, Laurent Dupuy, Sergei L. Dudarev
Published in: Physical Review Materials, Issue 3/7, 2019, ISSN 2475-9953
DOI: 10.1103/physrevmaterials.3.073805

Ultraviolet catastrophe of a fluctuating curved dislocation line

Author(s): Max Boleininger, Thomas D. Swinburne, Laurent Dupuy, Sergei L. Dudarev
Published in: Physical Review Research, Issue 2/3, 2020, ISSN 2643-1564
DOI: 10.1103/PhysRevResearch.2.032033

On the role of Ni, Si and P on the nanostructural evolution of FeCr alloys under irradiation

Author(s): B. Gómez-Ferrer, C. Heintze, C. Pareige
Published in: Journal of Nuclear Materials, Issue 517, 2019, Page(s) 35-44, ISSN 0022-3115
DOI: 10.1016/j.jnucmat.2019.01.040

Grain boundary mediated plasticity: The role of grain boundary atomic structure and thermal activation

Author(s): D. Terentyev, A. Bakaev, A. Serra, F. Pavia, K.L. Baker, N. Anento
Published in: Scripta Materialia, Issue 145, 2018, Page(s) 1-4, ISSN 1359-6462
DOI: 10.1016/j.scriptamat.2017.10.002

Stress−strain curves and derived mechanical parameters of P91 steel from spherical nanoindentation at a range of temperatures

Author(s): Ana Ruiz-Moreno, Peter Hähner, Francesco Fumagalli, Vendulka Haiblikova, Marcello Conte, Nicholas Randall
Published in: Materials & Design, Issue 194, 2020, Page(s) 108950, ISSN 0264-1275
DOI: 10.1016/j.matdes.2020.108950

Effect of Si–Ni–P on the emergence of dislocations loops in Fe–9Cr matrix under neutron irradiation: TEM study and OKMC modelling

Author(s): A. Dubinko, N. Castin, D. Terentyev, G. Bonny, M.J. Konstantinović
Published in: Journal of Nuclear Materials, Issue 540, 2020, Page(s) 152395, ISSN 0022-3115
DOI: 10.1016/j.jnucmat.2020.152395

Kinetic Monte Carlo Algorithms for Nuclear Materials Applications

Author(s): J. P. Balbuena, Maria J. Caturla, E. Martinez
Published in: Handbook of Materials Modeling - Applications: Current and Emerging Materials, 2018, Page(s) 1-22
DOI: 10.1007/978-3-319-50257-1_120-1