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This research was funded by the Spanish Ministry of Science and Innovation, through the predoctoral contract PRE2020-096178, by the project RADIAFUS V, grant PID2019-105325RB-C32, by the Convenio Plurianual con la Universidad Politecnica de Madrid en la linea de actuacion "Programa de Excelencia para el Profesorado Univer-sitario of the CAM" (PID2019-105325RB-C32) . It has also has been partially funded under Eurofusion Enable Research grant CfP-FSD-AWP21-ENR-01 (2021-2025) . RI acknowledges funding from the EIT-RM/EU, project ExpSkills-REM, grant number UE-22-EXPSKILLS-21104, and FICYT project MAGNES, grant SV-PA-21-AYUD/2021/51822. CG acknowledges financial support from the Spanish Ministry of Science, Innovation and Universities via the project PID2021-123112OB-C21. CG, JSR and RI are thankful to the Spanish Supercomputational Network RES for the computational resources provided by the Altamira (IFCA) supercomputer via projects FI-2023-1-0016 (CG) and QHS-2021-3-0005 (JSR-RI) , respectively. The authors would like to express their gratitude to the support team at the Centre for Supercomputation and Visualisation in Madrid (CeSViMa) .

Analysis of institutional authors

Suarez-Recio, JCorresponding AuthorGonzalez-Arrabal, RAuthor

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November 19, 2024
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Article
Hybrid Gold

DFT simulations of the self-healing behavior of a W(110)/W(112) grain boundary in the presence of coexisting point defects

Publicated to:Journal Of Nuclear Materials. 604 155471- - 2025-01-01 604(), DOI: 10.1016/j.jnucmat.2024.155471

Authors: Suárez-Recio, J; Fernández-Pello, D; Cerdeira, MA; González, C; Gonzalez-Arrabal, R; Iglesias, R

Affiliations

Inst Magnetismo Aplicado UCM ADIF, E-28006 Las Rozas, Spain - Author
Univ Complutense Madrid, Dept Fis Mat, E-28040 Madrid, Spain - Author
Univ Oviedo, Ctr Univ ASturias RAw Mat Inst ASRAM, E-33600 Mieres, Spain - Author
Univ Oviedo, Dept Fis, E-33007 Oviedo, Spain - Author
Univ Politecn Madrid, Dept Ingn Energet, E-28006 Madrid, Spain - Author
Univ Politecn Madrid, Inst Fus Nucl Guillermo Velarde, E-28006 Madrid, Spain - Author
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Abstract

Light impurity atoms (LIAs), such as hydrogen and helium, tend to aggregate at pre-existing intrinsic point defects. This aggregation leads to detrimental effects, particularly in environments such as those foreseen in nuclear fusion reactors. There, such impurities would be ubiquitous, resulting in unacceptable material behavior that would unqualify the material as a Plasma Facing Material (PFM). One option to delay the degradation in performance is the use of nanostructured tungsten (NW), showing a large density of grain boundaries (GBs). Although we have already addressed the behavior of a single LIA in a GB, in this work we present the combined synergistic effects of the simultaneous presence of multiple LIAs, vacancies and Self-Interstitial Atoms (SIA) at semicoherent W/W interfaces using ab initio methods. Our results reveal a complex and interesting process in the competition between LIAs and SIAs. When the number of SIAs is low, He appears to hinder their recombination with vacancies, therefore casting doubts on the self-healing provided by NW. However, in the presence of larger numbers of SIAs, their mutual repulsion leads to the opposite behavior. Thus, a thorough thermodynamic assessment in which the evolution of the system may be tracked emerges as the crucial subsequent step in these investigations.

Keywords

Ab initio simulationsAb-initio simulationsBlister formationDefect densityDefectsDensity functional theoryDensity-functional-theoryDeuterium retentionDissociatioFusion reactorsGrain boundariesGrain-boundariesHeliumHydrogenImpuritiesImpurity atomsInitio molecular-dynamicsIntrinsic point defectsLayered semiconductorsLight impuritiesLow-energyMaterial behaviourMetallic interfacesNuclear fusion reactorsPlasma irradiationPoint defectsRadiation-damageSelf-healinSelf-healingSelf-healing materialsTungsten surface

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Journal Of Nuclear Materials due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2025, it was in position 237/460, thus managing to position itself as a Q1 (Primer Cuartil), in the category Materials Science, Multidisciplinary.

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-07-20:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 3.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 3 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (SUAREZ RECIO, JORGE) .

the author responsible for correspondence tasks has been SUAREZ RECIO, JORGE.