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Systematic investigation of positron annihilation in transition metals from first principles
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering. Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China.;Chinese Acad Sci, Inst High Energy Phys, China Spallat Neutron Source, Dongguan 523803, Peoples R China.
Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China.ORCID iD: 0000-0001-5011-5912
Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China.
Chinese Acad Sci, Inst High Energy Phys, China Spallat Neutron Source, Dongguan 523803, Peoples R China.
2023 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 108, no 10, article id 104113Article in journal (Refereed) Published
Abstract [en]

In this work, we present a systematic theoretical study on the positron annihilation characteristics (positron lifetimes and momentum distributions) in transition metals (3d, 4d, and 5d metals) and other elements (carbon, aluminum, silicon, and phosphorus). Our calculations agree well with available reference experimental and theoretical data. We show that clear patterns exist in the evolution of the positron annihilation characteristics in pure elements. The evolution of momentum distribution in one transition metal series is mainly contributed by the filling of d-band electrons. For the positron lifetimes, the lifetimes of transition metals evolve with their d-band filling in a similar behavior as their atomic volumes. A case study is performed to show qualitatively the effect of solute elements on the Doppler spectra of defects. It is demonstrated that vacancy-solute complexes depict similar annihilation characteristics as the corresponding pure solute elements, meaning that vacancy-solute complexes can be reliably identified if the Doppler spectra of the pure solute elements are known. For the positron lifetimes, we found that they have a linear relation with the atomic volumes of elements for the same transition metal series. This work is expected to improve understanding of the positron annihilation characteristics of transition metals. The results could be used to investigate and identify the microstructures in alloys and compounds, such as vacancy-solute complexes, solute clusters, precipitates, and vacancies in different sublattices of compounds.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2023. Vol. 108, no 10, article id 104113
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-339596DOI: 10.1103/PhysRevB.108.104113ISI: 001087457500003Scopus ID: 2-s2.0-85174537446OAI: oai:DiVA.org:kth-339596DiVA, id: diva2:1812006
Note

QC 20231115

Available from: 2023-11-15 Created: 2023-11-15 Last updated: 2023-11-30Bibliographically approved

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Yang, Qigui

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