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MULTISCALE MODELLING FOR FUSION AND FISSION MATERIALS

Deliverables

Report on FE models of the deformation behaviour of irradiated materials at the indentation scale

The deliverable will report the results of different FE approaches used in Task 62 to model nanoindentation at scales that commensurate with the indentation affected zone and to provide a uniaxially equivalent indentation stressstrain curve

Third Activity Progress Report

Report describing the activities carried out and the results obtained during the third reporting period

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.

Simulation of post-yield post-necking behaviour by using the UMAT implementation of the developed-constitutive equations; Impact of rational use of post yield post necking behaviour of F/M steels on the development of the advanced design rules

Report on the simulation of the tensile tests using the developed UMAT to verify the constitutive equations, particularly their capability to describe the post yield and post necking behaviour observed experimentally. Describe the impact of rational use of post yield post necking behaviour of F/M steels on the development of the advanced design rules against non-ductile fracture.

Comparison between predictions and experimental observations

Report on the comparison between computed and measured channel thickness channel spacing channelling threshold accounting for precise information about the local microstructure grain size orientation neighbour characteristics

Final Workshop

Proceedings of the final workshop of M4F Project

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.

Recommendation of test protocols to identify different types of irradiation damage on the nanoindentation curves

The report will combine experimental data and semiempirical modelling from subtasks 632 and 642 to propose protocols that account for irradiation damage

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

Dislocation mobility law and strengthening coefficients due to the interaction between dislocations and irradiation defects in presence of Cr and C decorations

Report on the development of a mobility law for dislocations in steels accounting for the statistical interactions of the dislocations with C and Cr solute atoms and strengthening effect due to the interaction with subnanoscale and nanoscale radiation defects decorated by Cr and C atoms

Polycrystal mean-field and full-field homogenization prediction s of tensile behaviour

Report on the comparison of predictions of the tensile behaviour of irradiated FM steels with experimental curves and local measured values plastic slip rotations from Task 54

Open access publications

Report listing and describing the open access publications produced during the project duration

PIE of ion- and neutron-irradiated FeCrC alloys aimed at exploring the effect of variations of Cr and C content and the initial microstructure on the evolution of microstructural and mechanical properties

This report will provide the experimental results related to the defect properties caused by irradiation; namely the type, number density, size distribution and spatial distribution of the irradiation-induced features including dislocation loops, irradiation-enhanced/-accelerated precipitates, vacancy-C-rich clusters as well as defect-solute clusters as a function of different irradiation conditions and matrix compositions.

Atomistic modelling of point defects, point defect cluster and diffusion in Fe-Cr-C alloys

The report will provide the results of ab initio calculations, on-lattice models (based on a Magnetic Cluster Expansion) and off-lattice models (developed with machine learning methods) on the stability and diffusion of point defects and point defect clusters in Fe-Cr-C alloys, including the effects of the ferro-paramagnetic transition and the interaction between Cr and C distributions. It will also include the result of extracting data from the DFT database. These methods will provide effective parameters to OKMC or cluster dynamics methods, used to model the evolution of the microstructure under irradiation. Finally, the dissolution energies of small Va-C clusters obtained by DFT calculation will be compared with experiments.

Report on the relationship between irradiation dose and nanoscale mechanical properties extracted from combined MD and FEM modelling

Report on the relationship between irradiation dose and nanoscale mechanical properties extracted from MD and FEM modelling.

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.

Conditions for optimal transferability between ions and neutrons: experimental outcome and their relation to modelling

A report on the main experimental results obtained within this WP comparing ion and neutron conditions and relating to the outcome available for modelling

Report on the transferability of ion to neutron irradiation effects as characterized by nanoindentation

The deliverable will report the results obtained by means of nanoindentation on the selected ion- and neutron-irradiated materials and conclude about the best strategies for the use of ion-irradiated materials to gain information about neutron damage.

Dissemination action plan

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

Conditions for optimal transferability between ions and neutrons: modelling outcome and their relation to experiments

A report on the main results from modelling ion and neutron irradiation describing the validity of the models and the ion irradiation conditions that would closer represent neutron damage

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

Large-scale simulation of plasticity in irradiated single grains

Report on the largescale simulation of a 3D grain containing a representative density of radiationinduced defects using the NumodisAmitex coupling and a segment code to predict channelling depending on crossslip properties

First Activity Progress Report

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

SEM-FEG, TEM, and AFM study of ion, proton and neutron irradiated and deformed specimens

Report recording the results of SEMFEG EBSD TEM and AFM experiments on ion proton and neutron irradiated and deformed specimens aiming at study of surface steps localization of deformation and plastic instability the process leading to clear band formation and damage initiation and misorientations or local rotations compared to the nondeformed material

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

Final Report

Report summarizing the activities and the results of 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

Continuum scale modelling of slip localization

Report on the continuum laws ruling the evolution of mobile dislocations and irradiation defects during plastic flow Bifurcation analysis Discussion of the predicted patterning conditions with respect to experimental observations

Ductile damage initiation in irradiated F/M steels and consequences in terms of continuous nucleation rate and cavity growth

Report on ductile damage initiation in irradiated F/M steels and consequences in terms of continuous nucleation rate and cavity growth.

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

Microstructure-informed prediction and measurement of nanoindentation hardness of an Fe-9Cr alloy irradiated with Fe-ions of 1 and 5 MeV energy

Author(s): G. Kapoor; P. Chekhonin; C. Kaden; K. Vogel; F. Bergner
Published in: Nuclear Materials and Energy, Vol 30, Iss , Pp 101105- (2022), 3, 2022, ISSN 2352-1791
Publisher: Elsevier Limited
DOI: 10.1016/j.nme.2021.101105

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, 11/1, 2020, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-020-18282-2

Statistical mechanics of kinks on a gliding screw dislocation

Author(s): M. Boleininger, M. Gallauer, S.L. Dudarev, T.D. Swinburne, D.R. Mason, D. Perez
Published in: Physical Review Research, 2020, ISSN 2643-1564
Publisher: American Physical Society.
DOI: 10.1103/physrevresearch.2.043254

, Depth distribution of irradiation-induced dislocation loops in an Fe-9Cr model alloy irradiated with Fe ions: The effect of ion energy

Author(s): K. Vogel, P. Chekhonin, C. Kaden, M. Hernández-Mayoral, S. Akhmadaliev, F. Bergner
Published in: Nuclear Materials and Energy, 2021, ISSN 2352-1791
Publisher: Elsevier Limited
DOI: 10.1016/j.nme.2021.101007

Depth-Sensing Hardness Measurements to Probe Hardening Behaviour and Dynamic Strain Ageing Effects of Iron during Tensile Pre-Deformation

Author(s): Lyubomira Veleva, Peter Hähner, Andrii Dubinko, Tymofii Khvan, Dmitry Terentyev and Ana Ruiz-Moreno
Published in: Nanomaterials, 2021, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano11010071

Interaction of a dislocation pileup with {332} tilt grain boundary in bcc metals studied by MD simulations

Author(s): N. Kvashin; N. Anento; D. Terentyev; A. Bakaev; Anna Serra
Published in: Phisical Review Materials, 2, 2021, ISSN 2475-9953
Publisher: APS Physics
DOI: 10.1103/physrevmaterials.5.013605

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, 393, 2020, Page(s) 125833, ISSN 0257-8972
Publisher: Elsevier BV
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, 24, 2020, Page(s) 100759, ISSN 2352-1791
Publisher: Elsevier Limited
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, 4/7, 2020, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.4.073604

Effect of radiation defects on the early stages of nanoindentation tests in bcc Fe and Fe-Cr alloys

Author(s): Alexander Bakaev, Junlei Zhao, Dmitry Terentyev, Giovanni Bonny, Nicolas Castin, Antti Kuronen, Nikolai Kvashin, Kai Nordlund, Viktor A. Bakaev, Igor G. Golikov
Published in: Computational Materials Scienc, 2022, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2021.111151

Multiscale modelling for fusion and fission materials: The M4F project

Author(s): L. Malerba, M.J. Caturla, E. Gaganidze, C. Kaden, M.J. Konstantinović, P. Olsson, C. Robertson, D. Rodney, A.M. Ruiz-Moreno, M. Serrano, J. Aktaa, N. Anento, S. Austin, A. Bakaev, J.P. Balbuena, F. Bergner, F. Boioli, M. Boleininger, G. Bonny, N. Castin, J.B.J. Chapman, P. Chekhonin, M. Clozel, B. Devincre, L. Dupuy, G. Diego, S.L. Dudarev, C.-C. Fu, R. Gatti, L. Gélébart, B. Gómez-Ferrer, D.
Published in: Nuclear Materials and Energy, 2021, ISSN 2352-1791
Publisher: Elsevier Limited
DOI: 10.1016/j.nme.2021.101051

Atomistic to continuum description of edge dislocation core: Unification of the Peierls Nabarro model with linear elasticity

Author(s): M. Boleininger, T. D. Swinburne, S.L. Dudarev,
Published in: Physical Review Materials, 2018, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.2.083803

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

Author(s): María J. Caturla
Published in: Computational Materials Science, 156, 2019, Page(s) 452-459, ISSN 0927-0256
Publisher: Elsevier BV
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, 99/18, 2019, ISSN 2469-9950
Publisher: American Physical Society
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, 535, 2020, Page(s) 152141, ISSN 0022-3115
Publisher: Elsevier BV
DOI: 10.1016/j.jnucmat.2020.152141

On the migration of {332}<110> tilt grain boundary in bcc metals and further nucleation of {112} twin

Author(s): N. Kvashin, A. Ostapovets, N. Anento, A. Serra
Published in: Computational Materials Science, 2021, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2021.110509

Lessons Learnt from Engineering Science Projects Participating in the Horizon 2020 Open Research Data Pilot

Author(s): Austin,T.; Bey,K.; Efthymiadis,T.; Koumoulos,E.P.
Published in: Data 2021, 11, 2021, ISSN 2306-5729
Publisher: MDPI
DOI: 10.3390/data6090096

Elastic dipole tensors and relaxation volumes of point defects in concentrated random magnetic Fe-Cr alloys

Author(s): Jan S. Wróbel; Marcin R. Zemła; Duc Nguyen-Manh; Pär Olsson; Luca Messina; Christophe Domain; Tomasz Wejrzanowski; Sergei L. Dudarev
Published in: Crossref, 10, 2021, ISSN 0927-0256
Publisher: Elsevier BV
DOI: 10.1016/j.commatsci.2021.110435

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, 540, 2020, Page(s) 152341, ISSN 0022-3115
Publisher: Elsevier BV
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, 148, 2018, Page(s) 116-130, ISSN 0927-0256
Publisher: Elsevier BV
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, 6, 2020, Page(s) 32, ISSN 2491-9292
Publisher: EDP open
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, 10/1, 2020, Page(s) 147, ISSN 2075-4701
Publisher: MDPI
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, 10/1, 2020, Page(s) 130, ISSN 2079-4991
Publisher: MDPI AG
DOI: 10.3390/nano10010130

Microscopic structure of a heavily irradiated material

Author(s): P. M. Derlet, S. L. Dudarev
Published in: Physical Review Materials, 4/2, 2020, ISSN 2475-9953
Publisher: APS
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, 2/3, 2018, ISSN 2475-9953
Publisher: Physical Review Materials
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, 3/9, 2019, ISSN 2475-9953
Publisher: American Physical Society
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, 3/7, 2019, ISSN 2475-9953
Publisher: American Physical Society
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, 2/3, 2020, ISSN 2643-1564
Publisher: American Physical Society
DOI: 10.1103/PhysRevResearch.2.032033

An object kinetic Monte Carlo method to model precipitation and segregation in alloys under irradiation

Author(s): J. P. Balbuena, L. Malerba, N. Castin, G. Bonny, M. J. Caturla
Published in: Journal of Nuclear Materials, 2021, ISSN 0022-3115
Publisher: Elsevier BV
DOI: 10.1016/j.jnucmat.2021.153236

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, 517, 2019, Page(s) 35-44, ISSN 0022-3115
Publisher: Elsevier BV
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, 145, 2018, Page(s) 1-4, ISSN 1359-6462
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.scriptamat.2017.10.002

Kink limited Orowan strengthening explains the brittle to ductile transition of irradiated and unirradiated bcc metals

Author(s): D. Swinburne, S. L. Dudarev
Published in: Physical Review Materials, 2018, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.2.073608

Physical mechanisms and parameters for models of microstructure evolution under irradiation in Fe alloys – Part I: Pure Fe

Author(s): Malerba, L.; Anento, N.; Balbuena, J.P.; Becquart, Charlotte; Castin, N.; Caturla, M.J.; Domain, Christophe; Guerrero, C.; Ortiz, C.J.; Pannier, B.; Serra, A.
Published in: "Nuclear Materials and Energy, Elsevier, 2021, Nuclear Materials and Energy, pp.101069. &#x27E8;10.1016/j.nme.2021.101069&#x27E9;", 4, 2020, ISSN 2352-1791
Publisher: Elsevier Limited
DOI: 10.1016/j.nme.2021.101069

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, 194, 2020, Page(s) 108950, ISSN 0264-1275
Publisher: Elsevier BV
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, 540, 2020, Page(s) 152395, ISSN 0022-3115
Publisher: Elsevier BV
DOI: 10.1016/j.jnucmat.2020.152395

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

Author(s): S.L. Dudarev, P.-W. Ma
Published in: Physical Review Materials, 2018, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.2.033602

Effect of non-Heisenberg magnetic interactions on defects in ferromagnetic iron

Author(s): Jacob B. J. Chapman; Pui-Wai Ma; Sergei L. Dudarev
Published in: Phys. Rev. B, 5, 2020, ISSN 2469-9969
Publisher: APS physics
DOI: 10.1103/physrevb.102.224106

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, ISBN 978-3-319-50257-1
Publisher: Springer International Publishing
DOI: 10.1007/978-3-319-50257-1_120-1