2024-03-29T01:24:00Z
https://zenodo.org/oai2d
oai:zenodo.org:4109556
2020-10-21T00:26:56Z
user-h2020-m4f
Boleininger, Max
Dudarev, Sergei L.
2019-09-03
<p>Linear elasticity theory predicts a divergent strain field at the dislocation core, resulting from the continuum approximation breaking down at the atomic scale. We introduce a minimum model that includes elastic interactions and discrete lattice periodicity, and derive a set of equations that treat the core of an edge dislocation from a solely geometric perspective. We find an analytical formula for the displacement field of a straight dislocation of arbitrary mixed character, and we predict that the dislocation core widens as the screw character becomes more dominant. This finding is in qualitative and quantitative agreement with atomistic simulations of mixed dislocations in tungsten. The theory is based on a continuum form of the multistring Frenkel-Kontorova model, which is a nearest-neighbor model for atomic bonding that also takes into account the discreteness of the crystal lattice. Thus, we circumvent the need to use adjustable parameters in the treatment of a dislocation core.</p>
https://doi.org/10.1103/PhysRevMaterials.3.093801
oai:zenodo.org:4109556
eng
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PHYSICAL REVIEW MATERIALS, 3(9), (2019-09-03)
Crystal defetcs
Disclinations & dislocations
Elasticity
Line defects
Plasticity
Molecular dynamics
Metals
Body-centered cubic
Continuum model for the core of a straight mixed dislocation
info:eu-repo/semantics/article
oai:zenodo.org:4113999
2020-10-21T12:26:57Z
user-h2020-m4f
Chapman, Jacob B. J.
Ma, Pui-Wai
Dudarev, Sergei L.
2019-05-13
<p>nusual features resulting from the fact that even in a perfect body-centered-cubic structure, magnetic moments exhibit geometric magnetic frustration resembling that of a spin glass. Due to the long range exchange coupling and configuration randomness, magnetic moments of Cr solutes remain noncollinear at all temperatures. To characterize magnetic properties of Fe-Cr alloys, we explore the temperature dependence of magnetization, susceptibility, Curie temperature, and spin-spin correlations with spatial resolution. The static and dynamic magnetic properties are correlated with the microstructure of Fe-Cr, where magnetization and susceptibility are determined by the size of Cr precipitates at nominal Cr concentrations. The Curie temperature is always maximized when the solute concentration of Cr in the α phase is close to 5 to 6 at. %, and the susceptibility of Fe atoms is always enhanced at the boundary between a precipitate and solid solution. Interaction between Cr and Fe stimulates magnetic disorder, lowering the effective Curie temperature. Dynamic simulation of evolution of magnetic correlations shows that the spin-spin relaxation time in Fe-Cr alloys is in the 20 to 40 ps range.</p>
https://doi.org/10.1103/PhysRevB.99.184413
oai:zenodo.org:4113999
eng
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PHYSICAL REVIEW B, 99, (2019-05-13)
Dynamics of magnetism in Fe-Cr alloys with Cr clustering
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oai:zenodo.org:5517427
2021-09-20T13:48:30Z
user-h2020-m4f
user-h2020-gemma
user-eu
Austin,T.
Bey,K.
Efthymiadis,T.
Koumoulos,E.P.
2021-09-06
<p>Trends in the sciences are indicative of data management becoming established as a feature of the mainstream research process. In this context, the European Commission introduced an Open Research Data pilot at the start of the Horizon 2020 research programme. This initiative followed the success of the Open Access pilot implemented in the prior (FP7) research programme, which thereafter became an integral component of Horizon 2020. While the Open Access phenomenon can reasonably be argued to be one of many instances of web technologies disrupting established business models (namely publication practices and workflows established over several centuries in the case of Open Access), initiatives designed to promote research data management have no established foundation on which to build. For Open Data to become a reality and, more importantly, to contribute to the scientific process, data management best practices and workflows are required. Furthermore, with the scientific community having operated to good effect in the absence of data management, there is a need to demonstrate the merits of data management. This circumstance is complicated by the lack of the necessary ICT infrastructures, especially interoperability standards, required to facilitate the seamless transfer, aggregation and analysis of research data. Any activity aiming to promote Open Data thus needs to overcome a number of cultural and technological challenges. It is in this context that this paper examines the data management activities and outcomes of a number of projects participating in the Horizon 2020 Open Research Data pilot. The result has been to identify a number of commonly encountered benefits and issues; to assess the utilisation of data management plans; and through the close examination of specific cases, to gain insights into obstacles to data management and potential solutions. Although primarily anecdotal and difficult to quantify, the experiences reported in this paper tend to favour developing data management best practices rather than doggedly pursue the Open Data mantra. While Open Data may prove valuable in certain circumstances, there is good reason to claim that managed access to scientific data of high inherent intellectual and financial value will prove more effective in driving knowledge discovery and innovation.</p>
https://doi.org/10.3390/data6090096
oai:zenodo.org:5517427
eng
Zenodo
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Data, 6(9), (2021-09-06)
Horizon 2020
data management plan
advanced characterisation
interoperability
materials properties
digitisation
Lessons Learnt from Engineering Science Projects Participating in the Horizon 2020 Open Research Data Pilot
info:eu-repo/semantics/article
oai:zenodo.org:4115084
2020-10-22T00:26:57Z
user-h2020-m4f
user-eu
Ruiz-Moreno, Ana
Hähner, Peter
Kurpaska, Lukasz
Jagielski , Jacek
Spätig, Philippe
Trebala, Michal
Hannula, Simo-Pekka
Merino, Susana
de Diego, Gonzalo
Namburi, Hygreeva
Libera, Ondrej
Khvan, Tymofii
Heintze, Cornelia
Jennett, Nigel
2020-01-10
<p>The paper presents a statistical study of nanoindentation results obtained in seven European laboratories that have joined a round robin exercise to assess methods for the evaluation of indentation size effects. The study focuses on the characterization of ferritic/martensitic steels T91 and Eurofer97, envisaged as structural materials for nuclear fission and fusion applications, respectively. Depth-controlled single cycle measurements at various final indentation depths, force-controlled single cycle and force-controlled progressive multi-cycle measurements using Berkovich indenters at room temperature have been combined to calculate the indentation hardness and the elastic modulus as a function of depth applying the Oliver and Pharr method. Intra- and inter-laboratory variabilities have been evaluated. Elastic modulus corrections have been applied to the hardness data to compensate for materials related systematic errors, like pile-up behaviour, which is not accounted for by the Oliver and Pharr theory, and other sources of instrumental or methodological bias. The correction modifies the statistical hardness profiles and allows determining more reliable indentation size effects.</p>
https://doi.org/10.3390/nano10010130
oai:zenodo.org:4115084
eng
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Nanomaterials, (2020-01-10)
nanoindentation
nano-mechanical
small scale testing
pile-up
elastic modulus correction
indentation size effect
ferritic/martensitic steel
Round Robin into Best Practices for the Determination of Indentation Size Effects
info:eu-repo/semantics/article
oai:zenodo.org:4115193
2020-10-22T00:26:56Z
user-h2020-m4f
user-eu
Vogel, K.
Heintze, C.
Chekhonin, P.
Akhmadaliev, S.
Altstadt, E.
Bergner, F.
2020-06-05
<p>Ion irradiations are indispensable for exploring radiation effects on materials, for example, radiation hardening. However, the extraction of radiation hardening as function of displacement damage from the nanoindentation (NI) response of self-ion-irradiated metallic alloys is a challenge. In particular, recent attempts suffer from interference with contributions arising from injected self-interstitial atoms. Moreover, instances of available microstructural evidence and NI results reported for the same material and same irradiation are rare. In order to tackle these issues, the depth-dependent irradiated microstructure and the NI response were analyzed for Fe-9Cr and oxide dispersion strengthened Fe-Cr alloys irradiated with 5 MeV iron ions. Cross-sectional transmission electron microscopy indicated the appearance of irradiation-induced dislocation loops but no other types of visible microstructural changes. NI indicated maxima of the radiation hardening as function of contact depth. Links between the depth-resolved primary radiation damage, the observed depth-dependent characteristics of loops and the measured hardening are considered. As a key point, the link between loops and hardening requires the integration of the local hardening contributions over the indentation plastic zone. Calculations and measurements are compared with respect to both the depth position of maximum hardening and the substrate effect. The role of the model assumptions is discussed with special emphasis on the plastic zone size and the superposition of hardening contributions. The latter is found to be material-specific. The model also allows hardening contributions arising from displacement damage and injected interstitials to be separated</p>
https://doi.org/10.1016/j.nme.2020.100759
oai:zenodo.org:4115193
eng
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Nuclear Materials and Energy, 24, (2020-06-05)
Fe-alloys
Ion irradiation
TEM
Nanoindentation
Irradiation hardening
Relationships between depth-resolved primary radiation damage, irradiation-induced nanostructure and nanoindentation response of ionirradiated Fe-Cr and ODS Fe-Cr alloys
info:eu-repo/semantics/article
oai:zenodo.org:4114988
2020-10-22T00:26:56Z
user-h2020-m4f
user-eu
Ruiz-Moreno, Ana
Hähner , Peter
Fumagalli, Francesco
Haiblikova, Vendulka
Conte, Marcello
Randall, Nicholas
2020-07-11
<p>This work compares different measurement and analysis protocols of spherical nanoindentation tests performed at different temperatures on a ferritic/martensitic P91 grade steel, in order to derive meaningful indentation stress−strain curves (ISSC) and estimate material parameters such as indentation modulus, yield strength, work hardening exponent and ultimate tensile strength. Quasi-static multi-cycle and dynamic continuous stiffness measurement indentation using a spherical indenter with a tip radius of 20 μm has been carried out from room temperature to 600 °C in vacuum in a set-up where thermal drift has been minimised by an active surface referencing system and accurate temperature stabilization in the contact area. The methodology used to determine the contact radius is critical to achieve consistent results. The application of different combinations of definitions of contact radius and indentation-induced strain to nanoindentation data obtained by the quasi-static and dynamic measurements reveals that Tabor's approach combined with a geometrically determined contact radius best represents the ISSC relationship for the P91 characterized. This method is then extended to predict the high temperature tensile properties of the steel from nanoindentation results.</p>
https://doi.org/10.1016/j.matdes.2020.108950
oai:zenodo.org:4114988
eng
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Materials & Design, 194, (2020-07-11)
Nanoindentation
Indentation stress−strain curve
Ferritic/martensitic steel
Spherical indentation
High temperature indentation
Stress−strain curves and derived mechanical parameters of P91 steel from spherical nanoindentation at a range of temperatures
info:eu-repo/semantics/article
oai:zenodo.org:3613462
2020-01-24T19:21:31Z
user-h2020-m4f
user-eu
Bergner, Frank
Hernández-Mayoral, Mercedes
Heintze, Cornelia
Konstantinović, Milan J.
Malerba, Lorenzo
Pareige, Cristelle
2020-01-18
<p>Several open issues remain concerning the quantitative understanding of irradiation hardening in high-Cr steels. One of these issues is addressed here by correlating yield points that are observed in stress–strain curves with dislocation decoration observed by TEM for neutron-irradiated Fe–Cr alloys. It is found that both higher neutron exposure and higher Cr content promote irradiation-induced loops to arrange preferentially along dislocation lines. Consequently, the activation of dislocation sources requires unlocking from the decorating loops, thus resulting in a yield drop. This process is considered within the source hardening model as opposed to the dispersed barrier hardening model, the latter aimed to describe dislocation slip through a random array of obstacles. Microstructure-informed estimates of the unlocking stress are compared with measured values of the upper yield stress. As functions of neutron exposure, a cross-over from the dominance of dispersed-barrier hardening accompanied by smooth elastic–plastic transitions to the dominance of source hardening accompanied by yield drops is observed for Fe–9%Cr and Fe–12%Cr.</p>
https://doi.org/10.3390/met10010147
oai:zenodo.org:3613462
eng
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iron–chromium alloy
neutron irradiation
hardening
tensile test
dislocation loop
TEM
TEM Observation of Loops Decorating Dislocations and Resulting Source Hardening of Neutron-Irradiated Fe-Cr Alloys
info:eu-repo/semantics/article
oai:zenodo.org:4133791
2020-10-26T12:26:59Z
user-h2020-m4f
user-eu
Derlet, P.M.
Dudarev, S. L.
2020-02-24
<p>It has been long hypothesized that the structure of a material bombarded by energetic particles might approach a certain asymptotic steady state in the limit of high exposure to irradiation. There is still no definitive verdict regarding the validity of this hypothesis or the conditions where it applies. To clarify this, we explore a highly simplified model for microstructural evolution that retains full atomic detail of the underlying crystal structure and involves random events of generation and relaxation of defects. We explore the dynamics of evolution of the model in the limit T = 0, where the defect and dislocation microstructure is driven purely by the spatially fluctuating stress field accumulating as a result of stochastic generation of point defects. Using body-centred cubic iron and tungsten as examples, we show that microstructure exhibits a structural transition and then approaches a limiting asymptotic state at doses of order O(0.1) and O(1) canonical defects per atom, respectively, and analyse the microscopic and macroscopic parameters characterizing both the transition and the asymptotic microstructural state.</p>
https://doi.org/10.1103/PhysRevMaterials.4.023605
oai:zenodo.org:4133791
eng
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PHYSICAL REVIEW MATERIALS, 4, (2020-02-24)
The microscopic structure of a heavily irradiated material
info:eu-repo/semantics/preprint
oai:zenodo.org:3786497
2020-05-06T14:31:44Z
user-h2020-m4f
user-h2020-gemma
user-eu
Lorenzo Malerba
Pietro Agostini
Marjorie Bertolus
Fabienne Delage
Annelise Gallais-During
Christian Grisolia
Karine Liger
Pierre-François Giroux
2020-05-05
<p>This paper describes six projects, most of which are part of the research portfolio of the EERA<br>
JPNM, devoted to qualification, modelling and development of structural and fuel materials for advanced and<br>
innovative nuclear systems, with also two examples of projects addressing issues of cross-cutting interest<br>
through fusion and fission. The main conclusion is that the benefit of the coordination under the umbrella of, in<br>
this case, the EERA JPNM, is clearly felt in terms of better alignment of national programmes and subsequent<br>
leveraging of institutional funding, to integrate Euratom support. Likewise, the benefit of addressing specific<br>
issues of common interest for fusion and fission is not only beneficial because of cross-fertilisation, but also<br>
because it allows more rational use of human and infrastructural resources, avoiding duplications.</p>
https://doi.org/10.1051/epjn/2019021
oai:zenodo.org:3786497
eng
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EPJ Nuclear Sci. Technol., 6(Euratom Research and Training in 2019: challenges, achievements and future perspectives), (2020-05-05)
Advances on GenIV structural and fuel materials and cross-cutting activities between fission and fusion
info:eu-repo/semantics/article
oai:zenodo.org:4109652
2020-10-21T00:26:56Z
user-h2020-m4f
Boleininger, Max
Swinburne, Thomas D.
Dupuy, Laurent
Dudarev, Sergei L.
2020-08-05
<p>Plastic deformation in metals involves stress- and temperature-driven motion of dislocations, which are topological defects interacting through elastic fields. While singular and nonsingular linear elasticity theories accurately describe long-range interactions between dislocations, both exhibit the ultraviolet catastrophe in the form of negative formation energies of short-wavelength fluctuations of dislocation lines, erroneously predicting straight dislocations to be unstable. We demonstrate how the positive energy of short-wavelength line fluctuations is restored by the nonlinearity and discreteness of the dislocation core. The treatment predicts positive formation energies of dislocation line fluctuations over their entire spectrum, in quantitative agreement with atomistic simulations, and by virtue of its simplicity lends itself to a convenient implementation in dislocation dynamics.</p>
https://doi.org/10.1103/PhysRevResearch.2.032033
oai:zenodo.org:4109652
eng
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PHYSICAL REVIEW RESEARCH, 2(3), (2020-08-05)
Crystal defects
Crystal phenomena
Disclinations & dislocations
Elasticity
Many-body localization
Plasticity
Body-centered cubic
Metals
Molecular dynamics
Solitons
Variational approach
Ultraviolet catastrophe of a fluctuating curved dislocation line
info:eu-repo/semantics/article
oai:zenodo.org:4113970
2020-10-21T12:26:57Z
user-h2020-m4f
user-eu
Li, Yang
Boleininger, Max
Robertson, Christian
Dupuy, Laurent
Dudarev, Sergei
2019-07-23
<p>Body-centered cubic metals and alloys irradiated by energetic particles form highly mobile prismatic dislocation loops with a/2 h111i-type Burgers vectors. We show how to simulate thermal diffusion of prismatic loops using a discrete dislocation dynamics approach that explicitly includes the stochastic forces associated with ambient thermal fluctuations. We find that the interplay between stochastic thermal forces and internal degrees of freedom of loops, in particular the reorientation of the loop habit planes, strongly influences the observed loop dynamics. The loops exhibit three fundamental types of reactions: coalescence, repulsion, and confinement by elastic forces. The confinement reactions are highly sensitive to the internal degrees of freedom of the loops. Depending on the orientation of the loop habit planes, the barrier to enter an elastically confined bound state is lowered substantially, whereas the life-time of the bound state increases by many orders of magnitude.</p>
https://doi.org/10.1103/PhysRevMaterials.3.073805
oai:zenodo.org:4113970
eng
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PHYSICAL REVIEW MATERIALS, 3(7), (2019-07-23)
Diffusion and interaction of prismatic dislocation loops simulated by stochastic discrete dislocation dynamics
info:eu-repo/semantics/preprint
oai:zenodo.org:4109453
2020-10-21T00:26:56Z
user-h2020-m4f
user-eu
Balbuena, J.P.
Caturla, Maria J.
Martinez, E.
2018-07-04
<p>Microstructure evolution of irradiated materials is a complex phenomenon that involves time and length scales that can expand several orders of magnitude. Defects produced in the irradiation can interact with the existing microstructure, sometimes inducing changes in the mechanical, electrical or even magnetic properties. The selection of the most adequate material for nuclear applications requires an understanding at a fundamental level of the evolution of these defects during the lifetime of the reactors. Therefore, very efficient simulation tools, with physical and accurate parameters must be used. In this review, one of the computational methods that is commonly employed to study defect evolution, kinetic Monte Carlo, is described. The differences and similarities between three algorithms are explained: atomistic (or lattice), object and event kinetic Monte Carlo. In order to reveal the applicability of these methods in the nuclear field, examples are given for the case of one of the candidates for first wall materials for both fusion and IV generation fission reactors: FeCr alloys. Finally, the limitations of the models to describe these systems and the current efforts to improve the predictive capabilities of this approach, as well as other developments in the field are discussed.</p>
https://doi.org/10.1007/978-3-319-50257-1_120-1
oai:zenodo.org:4109453
eng
Springer
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Kinetic Monte Carlo Algorithms for Nuclear Materials Applications
info:eu-repo/semantics/bookPart
oai:zenodo.org:4113995
2020-10-21T12:26:57Z
user-h2020-m4f
Gomez-Ferrer, B.
Heintze, C.
Pareige, C.
2019-04-15
<p>In this experimental work the behaviour of Ni, Si and P, typical impurities or low alloying elements in ferritic/martensitic nuclear steels, with increasing irradiation dose was investigated in model FeCrX (X ¼ Ni, Si, P, NiSiP) alloys using atom-probe 3D maps. These elements are known to increase the embrittlement and the hardening of steels by creating solute-rich clusters at 300 C. This study is focused on the analysis of these clusters and the influence of every chemical specie in their formation. The model alloys have been irradiated with 5 MeV Fe2þ ions up to 0.1 and 0.5 dpa at 300 C and the 3D atom maps have been analysed using statistical tools and iso-concentration algorithms. P is proven to be the fastest diffuser whereas Ni and Si are slower. The three species segregate together strengthening the idea that they are decorating stable defect clusters by dumbbell or vacancy dragging. And no apparent influence on the clustering of every element over the others is observed up to 0.1dpa, suggesting the absence of synergistic effect between these species.</p>
https://doi.org/10.1016/j.jnucmat.2019.01.040
oai:zenodo.org:4113995
eng
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Journl of Nuclear Materials, 517, 35-44, (2019-04-15)
On the role of Ni, Si and P on the nanostructural evolution of FeCr alloys under irradiation
info:eu-repo/semantics/preprint
oai:zenodo.org:4133748
2020-10-26T12:26:59Z
user-h2020-m4f
user-eu
Gorayeva, Alexandra M.
Lapointe, Clovis
Dai, Chendi
Dérès, Julien
Maillet, Jean-Bernard
Marinica, Mihai-Cosmin
2020-09-17
<p>This work revises the concept of defects in crystalline solids and proposes a universal strategy for their characterization at the atomic scale using outlier detection based on statistical distances. The proposed strategy provides a generic measure that describes the distortion score of local atomic environments. This score facilitates automatic defect localization and enables a stratified description of defects, which allows to distinguish the zones with different levels of distortion within the structure. This work proposes applications for advanced materials modelling ranging from the surrogate concept for the energy per atom to the relevant information selection for evaluation of energy barriers from the mean force. Moreover, this concept can serve for design of robust interatomic machine learning potentials and high-throughput analysis of their databases. The proposed definition of defects opens up many perspectives for materials design and characterization, promoting thereby the development of novel techniques in materials science.</p>
https://doi.org/10.1038/s41467-020-18282-2
oai:zenodo.org:4133748
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NATURE COMMUNICATION, 11, (2020-09-17)
Reinforcing materials modelling by encoding the structures of defects in crystalline solids into distortion scores
info:eu-repo/semantics/article
oai:zenodo.org:4114027
2020-10-21T12:26:57Z
user-h2020-m4f
user-eu
Clozel, M.
Kurpaska, L.
Jóźwik, I.
Jagielski, J.
Turek, M.
Diduszko, R.
Wyszkowska, E.
2020-04-24
<p>Ferritic-martensitic steels are among the prime candidates to make up structural parts of new generation reactors. Nanoindentation was conducted on 2 materials: low activation Fe-9Cr-1WVTa (Eurofer97) and a model pure iron. Both materials were implanted at low energy (275 keV) with Fe ions at different temperatures (roomtemperature, 300 °C, 450 °C), with damage levels ranging from 0.1 to 10 dpa. After implantation, the samples were indented with a diamond Berkovitch tip at room-temperature. The results display varying softening and hardening effects depending on damage level and implantation temperature, which have been correlated with: (i) dislocation loop type distribution, (ii) Cr-content and (iii) the presence of other alloying elements. Obtained mechanical and structural results were compared with the available data from the literature</p>
https://doi.org/10.1016/j.surfcoat.2020.125833
oai:zenodo.org:4114027
eng
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Surface and Coatings Technology, 393, (2020-04-24)
Ferritic-martensitic steels
Eurofer97
Pure iron
Ion implantation
Nanoindentation
Nanomechanical properties of low-energy Fe-ion implanted Eurofer97 and pure Fe
info:eu-repo/semantics/article
oai:zenodo.org:4091016
2020-10-20T14:25:56Z
user-h2020-m4f
user-eu
Terentyev, D.
Bakaev, A.
Serra, A.
Pavia, F.
Baker, K.L.
Anento, N.
2017-10-07
<p>The interaction of dislocation pile-ups with several tilt grain boundaries (GB) is studied in copper by using a hy-brid continuum-atomistic approach. The effects of temperature, pile-up intensity and GB structure on absorptionand transmission of slip as a function oflocalstressstate are explored.Byconsidering several high-angle GBswithdifferent misorientation angles, we demonstrate that GB atomic structure primarily defines its ability to accom-modate incoming pile-up dislocations, thus limiting the direct transmission of pile-ups through the interface.</p>
https://doi.org/10.1016/j.scriptamat.2017.10.002
oai:zenodo.org:4091016
eng
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Scripta Materialia, 145, (2017-10-07)
Dislocations
Grain boundary
Plasticity
Grain boundary mediated plasticity: The role of grain boundary atomicstructure and thermal activation
info:eu-repo/semantics/article
oai:zenodo.org:3688597
2020-02-27T19:21:16Z
user-h2020-m4f
user-eu
Castin, N.
Pascuet, M.I.
Messina, L.
Domain, C.
Olsson, P.
Pasianot, R.C.
Malerba, L.
2018-02-09
<p>Machine learning, and more specifically artificial neural networks (ANN), are powerful and flexible numerical tools that can lead to significant improvements in many materials modelling techniques. This paper provides a review of the efforts made so far to describe the effects of irradiation in Fe-based and W-based alloys, in a multiscale modelling framework. ANN were successfully used as innovative parametrization tools in these models, thereby greatly enhancing their physical accuracy and capability to accomplish increasingly challenging goals. In the provided examples, the main goal of ANN is to predict how the chemical complexity of local atomic configurations, and/or specific strain fields, influence the activation energy of selected thermally-activated events. This is most often a more efficient approach with respect to previous computationally heavy methods. In a future perspective, similar schemes can be potentially used to calculate other quantities than activation energies. They can thus transfer atomic-scale properties to higher-scale simulations, providing a proper bridging across scales, and hence contributing to the achievement of accurate and reliable multiscale models.<br>
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https://doi.org/10.1016/j.commatsci.2018.02.025
oai:zenodo.org:3688597
eng
Zenodo
https://zenodo.org/communities/h2020-m4f
https://zenodo.org/communities/eu
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Computational Materials Science, 148, 116-130, (2018-02-09)
Artificial neural networks
Kinetic Monte Carlo
Irradiation damage
Multiscale modelling
Advanced atomistic models for radiation damage in Fe-based alloys: Contributions and future perspectives from artificial neural networks
info:eu-repo/semantics/article