Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

A. Gopejenko; Yu A. Mastrikov; Yu F. Zhukovskii; E. A. Kotomin; P. V. Vladimirov; A. Möslang

doi:10.1016/j.nimb.2018.07.033

Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

A. Gopejenko
, Yu A. Mastrikov
, Yu F. Zhukovskii
, E. A. Kotomin^*
, P. V. Vladimirov
, A. Möslang

^*Corresponding author for this work

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

University of Latvia
Karlsruhe Institute of Technology

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

3 Citations (Scopus)

Abstract

Strengthening of the ODS steels by Y₂O₃ precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y₂O₃ powder before their mechanical alloying leads to the formation of YTiO₃, Y₂TiO₅, and Y₂Ti₂O₇ nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions between ions. We have performed detailed first principles calculations of the interactions between two Y and O atoms, two Ti and O atoms as well as between Y, Ti, and O atoms which will be used in further kinetic Monte Carlo modelling of the nanoparticle formation.

Original language	English
Pages (from-to)	106-110
Number of pages	5
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	433
DOIs	https://doi.org/10.1016/j.nimb.2018.07.033
Publication status	Published - 15 Oct 2018

Keywords

Density functional calculations
Energetic interactions
ODS steel
Yttria nanoparticles

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10.1016/j.nimb.2018.07.033

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title = "Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix",

abstract = "Strengthening of the ODS steels by Y2O3 precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y2O3 powder before their mechanical alloying leads to the formation of YTiO3, Y2TiO5, and Y2Ti2O7 nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions between ions. We have performed detailed first principles calculations of the interactions between two Y and O atoms, two Ti and O atoms as well as between Y, Ti, and O atoms which will be used in further kinetic Monte Carlo modelling of the nanoparticle formation.",

keywords = "Density functional calculations, Energetic interactions, ODS steel, Yttria nanoparticles",

author = "A. Gopejenko and Mastrikov, \{Yu A.\} and Zhukovskii, \{Yu F.\} and Kotomin, \{E. A.\} and Vladimirov, \{P. V.\} and A. M{\"o}slang",

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year = "2018",

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day = "15",

doi = "10.1016/j.nimb.2018.07.033",

language = "English",

volume = "433",

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

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T1 - Ab initio modelling of the Y, O, and Ti solute interaction in fcc-Fe matrix

AU - Gopejenko, A.

AU - Mastrikov, Yu A.

AU - Zhukovskii, Yu F.

AU - Kotomin, E. A.

AU - Vladimirov, P. V.

AU - Möslang, A.

PY - 2018/10/15

Y1 - 2018/10/15

N2 - Strengthening of the ODS steels by Y2O3 precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y2O3 powder before their mechanical alloying leads to the formation of YTiO3, Y2TiO5, and Y2Ti2O7 nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions between ions. We have performed detailed first principles calculations of the interactions between two Y and O atoms, two Ti and O atoms as well as between Y, Ti, and O atoms which will be used in further kinetic Monte Carlo modelling of the nanoparticle formation.

AB - Strengthening of the ODS steels by Y2O3 precipitates permits to increase their operation temperature and radiation resistance, which is important in construction materials for future fusion and advanced fission reactors. Both size and spatial distribution of oxide particles significantly affect mechanical properties and radiation resistance of ODS steels. Addition of the Ti species (present also as a natural impurity atoms in iron lattice) in the particles of Y2O3 powder before their mechanical alloying leads to the formation of YTiO3, Y2TiO5, and Y2Ti2O7 nanoparticles in ODS steels. Modelling of these nanoparticle formation needs detailed knowledge of the energetic interactions between ions. We have performed detailed first principles calculations of the interactions between two Y and O atoms, two Ti and O atoms as well as between Y, Ti, and O atoms which will be used in further kinetic Monte Carlo modelling of the nanoparticle formation.

KW - Density functional calculations

KW - Energetic interactions

KW - ODS steel

KW - Yttria nanoparticles

UR - https://www.scopus.com/pages/publications/85051681144

U2 - 10.1016/j.nimb.2018.07.033

DO - 10.1016/j.nimb.2018.07.033

M3 - Article

AN - SCOPUS:85051681144

SN - 0168-583X

VL - 433

SP - 106

EP - 110

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 Y, O, and Ti solute interaction in fcc-Fe matrix

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Keywords

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