Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance

Deluigi, Orlando; Pasianot, R.C.; Valencia, Felipe J.; Caro, A.; Farkas, Diana; Bringa, Eduardo M.

doi:10.1016/j.actamat.2021.116951

Cited by 153 publications

(49 citation statements)

References 62 publications

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“…These findings are in line with previous results obtained by Deluigi et al [28] where the effect of the elastic distortions was investigated and compared to an equivalent mean-field discrete sample. Noteworthy, Deluigi et al [28] concluded that the elastic distortion plays a minor role in the generation of FP during low energy PKA events. Even though these authors did not include electronic thermal effects, we observe similar trends here.…”

Section: Electronic Effects In Defect Formation and Recombinationsupporting

confidence: 92%

“…A binary search algorithm on a hook-up table was used to find the correct parameters range corresponding to T e i , while linear interpolation was used to interpolate the values corresponding to the exact T e i . The embedded atom model (EAM) potential by Farkas and Caro [90] was used as the interatomic potential as it can model HEA of Co, Cr, Fe and Ni and was used previously in literature for modeling radiation damage for HEA [28,91]. The electronic stopping was incorporated in the model through electron stopping fix in LAMMPS [92,93].…”

Section: Computational Details Of Classical Molecular Dynamics Simula...mentioning

confidence: 99%

“…Thus, the community heavily relies on numerical simulations to understand and predict radiation damage under radiation, especially for novel materials. In that sense, atomistic simulations based on either molecular dynamics (MD) or ab-initio molecular dynamics provide a framework to study materials under radiation environments systematically [18,28]. Being an atomistic technique, MD fully resolves the time and atomic environment and naturally describes the interactions between PKA and lattice, generating defects as the PKA losses its energy.…”

Section: Introductionmentioning

confidence: 99%

“…Due to the potential applications of MPE alloys as radiation-resistant materials, several studies have recently investigated their performance using a combination of experiments and numerical simulations, providing a fundamental understanding of the damage mechanisms during radiation in MPE alloys [28,[33][34][35][36]. Remarkably, while the numerical simulations carried out in these studies include phonon effects in MPE alloys, electronic effects have been almost completely ignored in these works, making these results applicable -but also essentially limited-to small PKA energies.…”

Section: Introductionmentioning

confidence: 99%

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Electronic effects on the radiation damage in high-entropy alloys

Orhan¹,

Hendy²,

Ponga³

2022

Preprint

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High-entropy alloys (HEAs) are exceptional candidates for radiation-resistant materials due to their complex local chemical environment and slow defect migration. Despite commonly overlooked, electronic effects on defects evolution in radiation environments also play a crucial role by dissipating excess energy through electron-phonon coupling and electronic heat conduction during cascade events. We present a systematic study on electronic properties in random-solid solutions (RSS) in four and five principal elements HEAs and their effect on defect formation, clustering, and recombination. Electronic properties, including electron-phonon coupling factor (G e−ph ), the electronic specific heat (Ce), and the electronic thermal conductivity (κe), are computed within first-principles calculations. Using the two-temperature molecular dynamics simulations, we show that the electronphonon coupling factor and electronic specific heat play a critical role in Frenkel pairs formation. Specifically, the electron-phonon coupling factor quickly dissipates the kinetic energy during primary knock-on atom events via plasmon excitations and is subsequently dissipated via the free-electrons conduction. We show that these effects are more critical than the elastic distortion effects produced by the atomic mismatch. Of tremendous interest, we show that including lighter elements helps to increase G e−ph suggesting the possibility to improve radiation resistance in HEA through optimal composition.

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Section: Electronic Effects In Defect Formation and Recombinationsupporting

confidence: 92%

Section: Computational Details Of Classical Molecular Dynamics Simula...mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Electronic effects on the radiation damage in high-entropy alloys

Orhan¹,

Hendy²,

Ponga³

2022

Preprint

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“…Further gateways to improved future reactor performance are opened by perspective, generally ceramic or metallic refractory, materials, with specific radiation resistance features [101,347]. Examples range from ODS-Mo alloys [102] and the already mentioned layered materials [332,333,347] or nanocomposites [101,347], to high entropy alloys (HEA) [103,[353][354][355], or the wider class of complex concentrated alloys/compositionally complex alloys (CCA) [104,356,357], and MAX phases [105,[358][359][360][361][362]. These are classes of materials of still very low TRL, which, however, do appear to be promising in terms of corrosion and radiation resistance, especially HEA/CCA [103,[363][364][365][366][367].…”

Section: Annex 3-pathways To Nuclear Materials Improvement For Next G...mentioning

confidence: 99%

Materials for Sustainable Nuclear Energy: A European Strategic Research and Innovation Agenda for All Reactor Generations

Malerba

Mazouzi²,

Bertolus

et al. 2022

Energies

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Nuclear energy is presently the single major low-carbon electricity source in Europe and is overall expected to maintain (perhaps eventually even increase) its current installed power from now to 2045. Long-term operation (LTO) is a reality in essentially all nuclear European countries, even when planning to phase out. New builds are planned. Moreover, several European countries, including non-nuclear or phasing out ones, have interests in next generation nuclear systems. In this framework, materials and material science play a crucial role towards safer, more efficient, more economical and overall more sustainable nuclear energy. This paper proposes a research agenda that combines modern digital technologies with materials science practices to pursue a change of paradigm that promotes innovation, equally serving the different nuclear energy interests and positions throughout Europe. This paper chooses to overview structural and fuel materials used in current generation reactors, as well as their wider spectrum for next generation reactors, summarising the relevant issues. Next, it describes the materials science approaches that are common to any nuclear materials (including classes that are not addressed here, such as concrete, polymers and functional materials), identifying for each of them a research agenda goal. It is concluded that among these goals are the development of structured materials qualification test-beds and materials acceleration platforms (MAPs) for materials that operate under harsh conditions. Another goal is the development of multi-parameter-based approaches for materials health monitoring based on different non-destructive examination and testing (NDE&T) techniques. Hybrid models that suitably combine physics-based and data-driven approaches for materials behaviour prediction can valuably support these developments, together with the creation and population of a centralised, “smart” database for nuclear materials.

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Deformation Behavior of 3D‐Printed High‐Entropy Alloys: A Critical Review

Bajaj,

Feng,

et al. 2023

Adv Eng Mater

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The 3D‐printing of high‐entropy alloys (HEAs) is capable of enhancing the design and manufacturing flexibilities for the novel materials. Owing to the rapid solidification, the 3D‐printed HEAs exhibit markedly different microstructures than their conventionally‐manufactured equivalents, leading to peculiar mechanical properties. Many additively‐manufactured HEAs also break down the strength‐ductility trade‐off dilemma. Novel dynamics regarding the simultaneous and sequential nature of deformation mechanisms are emerging through recent intensive research on these materials. Herein the deformation behavior of 3D‐printed HEAs is reviewed and explained on the basis of the latest advances in this area. A comprehensive picture regarding the role of cellular dislocation networks, twinning‐induced plasticity (TWIP), and transformation‐induced plasticity (TRIP) in the monotonic and cyclic deformation of 3D‐printed HEAs is presented. Special emphasis is placed on fatigue characteristics due to the enormous interest in this burgeoning area. The effect of post‐fabrication thermomechanical processing on plasticity is discussed along with the microstructural evolution in the 3D‐printed HEAs. Several innovative developments that carry latent potential for further research are also deliberated in this review. Finally, the present understanding of the deformation behavior of 3D‐printed HEAs is summarized while gauging the future directions.This article is protected by copyright. All rights reserved.

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Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance

Cited by 153 publications

References 62 publications

Electronic effects on the radiation damage in high-entropy alloys

Electronic effects on the radiation damage in high-entropy alloys

Materials for Sustainable Nuclear Energy: A European Strategic Research and Innovation Agenda for All Reactor Generations

Deformation Behavior of 3D‐Printed High‐Entropy Alloys: A Critical Review

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