Vacancy-solute complexes and their clusters in iron

Jan Kuriplach; O. Melikhova; Christophe Domain; C. S. Becquart; D. Kulikov; L. Malerba; M. Hou; A. Almazouzi; C. A. Duque; A. L. Morales

doi:10.1016/j.apsusc.2005.08.075

Vacancy-solute complexes and their clusters in iron

Jan Kuriplach, O. Melikhova, Christophe Domain, C. S. Becquart, D. Kulikov, L. Malerba, M. Hou, A. Almazouzi, C. A. Duque, A. L. Morales

Research output › peer-review

Abstract

In this contribution, several vacancy-solute complexes in iron are investigated theoretically from the viewpoint of positron annihilation. In particular, V-Si, V-P, V-Cr, V-Mn, V-Ni, V-Cu and V-Mo complexes are examined. In addition, nano-sized vacancy-Cu clusters in the Fe matrix are also studied. We concentrate on positron lifetimes and coincidence Doppler broadening profiles that bring complementary information about the studied complexes and their clusters. Positron calculations are carried out using the atomic superposition method employing realistic atomic configurations obtained recently using an ab initio pseudopotential method (vacancy-solute complexes) and Monte Carlo/molecular dynamics methods (vacancy-Cu clusters). The main aim of this study is to predict as to what extent such defects are detectable and differentiable using positron annihilation techniques. The results obtained are discussed in the context of experimental data available in the literature.

Original language	English
Pages (from-to)	3303-3308
Number of pages	6
Journal	Applied Surface Science
Volume	252
Issue number	9
DOIs	https://doi.org/10.1016/j.apsusc.2005.08.075
State	Published - Feb 2006
Event	Proceedings of the Tenth International Workshop on Slow Positron Beam Techniques for Solids and Surfaces SLOPOS-10 - Duration: 19 Mar 2005 → 25 Mar 2005

Funding

We are grateful to M.J. Puska for his ATSUP code that served as a basis for further developments. This work has been funded within the 6th Framework Program under the Integrated Project PERFECT (FI6O-CT-2003-508840). This work is a part of the research plan MS 0021620834 and the project no. 1K03025 that are both financed by the Ministry of Education of the Czech Republic. This work has been partially supported by the University of Antioquia (CODI), Colombia.

Funders	Funder number
Euratom 6th Framework Program	MS 0021620834, 1K03025, FI6O-CT-2003-508840
Universidad de Antioquia

ASJC Scopus subject areas

Condensed Matter Physics
Surfaces and Interfaces
Surfaces, Coatings and Films

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Cite this

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title = "Vacancy-solute complexes and their clusters in iron",

abstract = "In this contribution, several vacancy-solute complexes in iron are investigated theoretically from the viewpoint of positron annihilation. In particular, V-Si, V-P, V-Cr, V-Mn, V-Ni, V-Cu and V-Mo complexes are examined. In addition, nano-sized vacancy-Cu clusters in the Fe matrix are also studied. We concentrate on positron lifetimes and coincidence Doppler broadening profiles that bring complementary information about the studied complexes and their clusters. Positron calculations are carried out using the atomic superposition method employing realistic atomic configurations obtained recently using an ab initio pseudopotential method (vacancy-solute complexes) and Monte Carlo/molecular dynamics methods (vacancy-Cu clusters). The main aim of this study is to predict as to what extent such defects are detectable and differentiable using positron annihilation techniques. The results obtained are discussed in the context of experimental data available in the literature.",

keywords = "Atomic superposition method, Electron-positron momentum distribution, RPV steels, Vacancy-solute clusters, Vacancy-solute complexes",

author = "Jan Kuriplach and O. Melikhova and Christophe Domain and Becquart, {C. S.} and D. Kulikov and L. Malerba and M. Hou and A. Almazouzi and Duque, {C. A.} and Morales, {A. L.}",

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AU - Kuriplach, Jan

AU - Melikhova, O.

AU - Domain, Christophe

AU - Becquart, C. S.

AU - Kulikov, D.

AU - Malerba, L.

AU - Hou, M.

AU - Almazouzi, A.

AU - Duque, C. A.

AU - Morales, A. L.

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N2 - In this contribution, several vacancy-solute complexes in iron are investigated theoretically from the viewpoint of positron annihilation. In particular, V-Si, V-P, V-Cr, V-Mn, V-Ni, V-Cu and V-Mo complexes are examined. In addition, nano-sized vacancy-Cu clusters in the Fe matrix are also studied. We concentrate on positron lifetimes and coincidence Doppler broadening profiles that bring complementary information about the studied complexes and their clusters. Positron calculations are carried out using the atomic superposition method employing realistic atomic configurations obtained recently using an ab initio pseudopotential method (vacancy-solute complexes) and Monte Carlo/molecular dynamics methods (vacancy-Cu clusters). The main aim of this study is to predict as to what extent such defects are detectable and differentiable using positron annihilation techniques. The results obtained are discussed in the context of experimental data available in the literature.

AB - In this contribution, several vacancy-solute complexes in iron are investigated theoretically from the viewpoint of positron annihilation. In particular, V-Si, V-P, V-Cr, V-Mn, V-Ni, V-Cu and V-Mo complexes are examined. In addition, nano-sized vacancy-Cu clusters in the Fe matrix are also studied. We concentrate on positron lifetimes and coincidence Doppler broadening profiles that bring complementary information about the studied complexes and their clusters. Positron calculations are carried out using the atomic superposition method employing realistic atomic configurations obtained recently using an ab initio pseudopotential method (vacancy-solute complexes) and Monte Carlo/molecular dynamics methods (vacancy-Cu clusters). The main aim of this study is to predict as to what extent such defects are detectable and differentiable using positron annihilation techniques. The results obtained are discussed in the context of experimental data available in the literature.

KW - Atomic superposition method

KW - Electron-positron momentum distribution

KW - RPV steels

KW - Vacancy-solute clusters

KW - Vacancy-solute complexes

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