Ab initio modelling of the initial stages of the ODS particle formation process

Yuri A. Mastrikov; Maksim N. Sokolov; Sascha Koch; Yuri F. Zhukovskii; Aleksejs Gopejenko; Pavel V. Vladimirov; Vladimir A. Borodin; Eugene A. Kotomin; Anton Möslang

doi:10.1016/j.nimb.2018.01.022

Ab initio modelling of the initial stages of the ODS particle formation process

Yuri A. Mastrikov
, Maksim N. Sokolov
, Sascha Koch
, Yuri F. Zhukovskii
, Aleksejs Gopejenko
, Pavel V. Vladimirov
, Vladimir A. Borodin
, Eugene A. Kotomin^*
, Anton Möslang

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics
Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

Karlsruhe Institute of Technology
University of Latvia
Russian Research Centre Kurchatov Institute

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

Oxide-Dispersion Strengthened (ODS) steels with Y₂O₃ nanoparticles are promising structural materials for fision and future fusion reactors. A large number of experimental as well as theoretical studies provided valuable information on the ODS particle formation process. However, some important details of this process still remain unexplained. We present the results of ab initio VASP calculations of the initial steps of the ODS particle formation. At these steps Y solute atoms are stabilized in the Fe lattice by vacancies, which create a basis for the future growth of Y₂O₃-particle. Interaction of multiple vacancies and solution Y and O atoms has been studied in various combinations and configurations.

Original language	English
Pages (from-to)	70-73
Number of pages	4
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	435
DOIs	https://doi.org/10.1016/j.nimb.2018.01.022
Publication status	Published - 15 Nov 2018

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This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 7 Affordable and Clean Energy

Keywords

ab initio calculations
ODS steel
YO nanoparticles

Access to Document

10.1016/j.nimb.2018.01.022

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Mastrikov, Y. A., Sokolov, M. N., Koch, S., Zhukovskii, Y. F., Gopejenko, A., Vladimirov, P. V., Borodin, V. A., Kotomin, E. A., & Möslang, A. (2018). Ab initio modelling of the initial stages of the ODS particle formation process. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, 435, 70-73. https://doi.org/10.1016/j.nimb.2018.01.022

@article{ace9e4244e32482ebf0c2165cb568d15,

title = "Ab initio modelling of the initial stages of the ODS particle formation process",

abstract = "Oxide-Dispersion Strengthened (ODS) steels with Y2O3 nanoparticles are promising structural materials for fision and future fusion reactors. A large number of experimental as well as theoretical studies provided valuable information on the ODS particle formation process. However, some important details of this process still remain unexplained. We present the results of ab initio VASP calculations of the initial steps of the ODS particle formation. At these steps Y solute atoms are stabilized in the Fe lattice by vacancies, which create a basis for the future growth of Y2O3-particle. Interaction of multiple vacancies and solution Y and O atoms has been studied in various combinations and configurations.",

keywords = "ab initio calculations, ODS steel, YO nanoparticles",

author = "Mastrikov, \{Yuri A.\} and Sokolov, \{Maksim N.\} and Sascha Koch and Zhukovskii, \{Yuri F.\} and Aleksejs Gopejenko and Vladimirov, \{Pavel V.\} and Borodin, \{Vladimir A.\} and Kotomin, \{Eugene A.\} and Anton M{\"o}slang",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2018",

month = nov,

day = "15",

doi = "10.1016/j.nimb.2018.01.022",

language = "English",

volume = "435",

pages = "70--73",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

issn = "0168-583X",

publisher = "Elsevier B.V.",

}

Mastrikov, YA , Sokolov, MN, Koch, S, Zhukovskii, YF, Gopejenko, A, Vladimirov, PV, Borodin, VA, Kotomin, EA & Möslang, A 2018, 'Ab initio modelling of the initial stages of the ODS particle formation process', Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, vol. 435, pp. 70-73. https://doi.org/10.1016/j.nimb.2018.01.022

TY - JOUR

T1 - Ab initio modelling of the initial stages of the ODS particle formation process

AU - Mastrikov, Yuri A.

AU - Sokolov, Maksim N.

AU - Koch, Sascha

AU - Zhukovskii, Yuri F.

AU - Gopejenko, Aleksejs

AU - Vladimirov, Pavel V.

AU - Borodin, Vladimir A.

AU - Kotomin, Eugene A.

AU - Möslang, Anton

PY - 2018/11/15

Y1 - 2018/11/15

N2 - Oxide-Dispersion Strengthened (ODS) steels with Y2O3 nanoparticles are promising structural materials for fision and future fusion reactors. A large number of experimental as well as theoretical studies provided valuable information on the ODS particle formation process. However, some important details of this process still remain unexplained. We present the results of ab initio VASP calculations of the initial steps of the ODS particle formation. At these steps Y solute atoms are stabilized in the Fe lattice by vacancies, which create a basis for the future growth of Y2O3-particle. Interaction of multiple vacancies and solution Y and O atoms has been studied in various combinations and configurations.

AB - Oxide-Dispersion Strengthened (ODS) steels with Y2O3 nanoparticles are promising structural materials for fision and future fusion reactors. A large number of experimental as well as theoretical studies provided valuable information on the ODS particle formation process. However, some important details of this process still remain unexplained. We present the results of ab initio VASP calculations of the initial steps of the ODS particle formation. At these steps Y solute atoms are stabilized in the Fe lattice by vacancies, which create a basis for the future growth of Y2O3-particle. Interaction of multiple vacancies and solution Y and O atoms has been studied in various combinations and configurations.

KW - ab initio calculations

KW - ODS steel

KW - YO nanoparticles

UR - https://www.scopus.com/pages/publications/85043245394

U2 - 10.1016/j.nimb.2018.01.022

DO - 10.1016/j.nimb.2018.01.022

M3 - Article

AN - SCOPUS:85043245394

SN - 0168-583X

VL - 435

SP - 70

EP - 73

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

ER -

Ab initio modelling of the initial stages of the ODS particle formation process

Abstract

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Keywords

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