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A combined experimental and theoretical study of small and large vacancy clusters in tungsten
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering.ORCID iD: 0000-0002-2808-9372
CEMHTI, CNRS, UPR3079, University of Orléans, F-45071 Orléans, France.ORCID iD: 0000-0003-1662-4881
Department of Physics, University of Helsinki, P.O. Box 43, FI-00014 Helsinki, Finland.ORCID iD: 0000-0003-4134-8428
CEMHTI, CNRS, UPR3079, University of Orléans, F-45071 Orléans, France.
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2022 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 571, article id 154019Article in journal (Refereed) Published
Abstract [en]

Tungsten is considered to be used in the future fusion reactors as plasma-facing material. In such ex- treme environments, defects are induced in materials that modify their macroscopic properties such as the mechanical ones. It is of paramount importance to be able to determine concentration and size of the vacancy defects, from the mono vacancy to the large cavities, to validate the models developed to predict the evolution of the microstructure of irradiated materials. Positrons are very useful non-destructive probes that can characterize vacancy-type defects in materials. We present a combined ex- perimental and theoretical study on detecting and estimating the sizes of vacancy clusters that are invis- ible with electron microscopy in tungsten, using positron annihilation spectroscopy. We here model the positron annihilation in the tungsten lattice and in vacancy-type defects using state-of-the-art first prin- ciples methodology. The Doppler broadening spectra and positron lifetimes in tungsten are calculated with two-component density functional theory with local density approximation and weighted density approximation. Our calculations are in excellent agreement with our experimental results. We show that the sizes of vacancy clusters in tungsten can be well estimated by combining both positron lifetimes and Doppler broadening spectra. We also determine the limit of validity of the canonical calculation method, which here is shown to fail when the vacancy clusters grow beyond their nucleation stage. This work is a first step needed to better interpret the measured positron annihilation characteristics (Doppler and lifetime) in tungsten and then extract quantitative data on small vacancy defects required to improve the understanding of early-stage vacancy defect evolution in tungsten. The method used in this paper could be used to study other metallic materials.

Place, publisher, year, edition, pages
Elsevier BV , 2022. Vol. 571, article id 154019
National Category
Condensed Matter Physics
Research subject
Physics, Nuclear Engineering
Identifiers
URN: urn:nbn:se:kth:diva-319595DOI: 10.1016/j.jnucmat.2022.154019ISI: 000872389200005Scopus ID: 2-s2.0-85137816721OAI: oai:DiVA.org:kth-319595DiVA, id: diva2:1700935
Funder
European Commission, 101052200 — EUROfusionAcademy of Finland, 285809Academy of Finland, 293932Academy of Finland, 319178Academy of Finland, 334706Academy of Finland, 334707Swedish Nuclear Fuel and Waste Management Company, SKB
Note

QC 20221006

Available from: 2022-10-04 Created: 2022-10-04 Last updated: 2022-11-14Bibliographically approved
In thesis
1. Modelling of radiation damage and positron annihilation in metallic materials
Open this publication in new window or tab >>Modelling of radiation damage and positron annihilation in metallic materials
2022 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The radiation damage is one of the key concerns in the research of materials used in radiation environments. In this thesis, we theoretically investigate the radiation damage phenomenon by focusing on two important topics: the defect production and evolution, and the defect characterization. 

The first part aims at two aspects. Firstly, a full energy range primary radiation damage model is presented based on modifying the athermal recombination corrected displacements per atom (arc-dpa) model. This modified full energy range model is validated by classical and ab initio molecular dynamics. Then, the modified model is used to estimate the radiation damage in electron-irradiated iron alloys and perform a systematic cluster dynamics study. The Cu precipitation in experiment is reproduced by the cluster dynamics model. This model is then used to predict the Cu precipitation in spent-fuel canisters up to 105 years. 

The second part focuses on positron annihilation in metallic materials. Positron annihilation spectroscopy (PAS) is a useful technique to characterize the ultrafine defects in materials. In this part, the state-of-the-art two-component density functional theory (TCDFT) is used to calculate the positron annihilation characteristics (positron lifetimes and Doppler broadening spectra) in materials. Firstly, a case study is performed in Fe-Cu system. Both vacancyfree Cu clusters and vacancy-Cu complexes are investigated. Then, a more systematic investigation is conducted to calculate the positron annihilation in transition metals. Finally, the positron annihilation in vacancy defects in tungsten is investigated by combining both experimental and theoretical results. The limitation of commonly used Boroński-Nieminen local density approximation is discussed.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2022
Series
TRITA-SCI-FOU ; 2022:49
Keywords
Radiation damage, First-principles, Positron annihilation spectroscopy, Cu precipitation, Two-component density functional theory, Tungsten, Transition metals
National Category
Other Physics Topics
Research subject
Physics, Nuclear Engineering; Physics
Identifiers
urn:nbn:se:kth:diva-319695 (URN)978-91-8040-384-9 (ISBN)
Public defence
2022-10-28, F3, Lindstedtsvägen 26,, Stockholm, 14:00 (English)
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Supervisors
Available from: 2022-10-06 Created: 2022-10-06 Last updated: 2022-10-06Bibliographically approved

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Yang, QiguiOlsson, Pär

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