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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) .

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

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

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

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Resum

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.

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