Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

Yuri A. Mastrikov; Maksim N. Sokolov; Eugene A. Kotomin; Aleksejs Gopejenko; Yuri F. Zhukovskii

doi:10.1002/pssb.201800346

Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

Yuri A. Mastrikov^*
, Maksim N. Sokolov
, Eugene A. Kotomin
, Aleksejs Gopejenko
, Yuri F. Zhukovskii

^*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

University of Latvia

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

3 Citations (Scopus)

Abstract

Small yttrium and oxygen complexes in the body-centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock-salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms.

Original language	English
Article number	1800346
Journal	Physica Status Solidi (B): Basic Research
Volume	256
Issue number	5
DOIs	https://doi.org/10.1002/pssb.201800346
Publication status	Published - May 2019

Keywords

DFT calculations
defects
oxide dispersion strengthened (ODS) steels
yttrium oxide

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10.1002/pssb.201800346

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title = "Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice",

abstract = "Small yttrium and oxygen complexes in the body-centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock-salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms.",

keywords = "DFT calculations, defects, oxide dispersion strengthened (ODS) steels, yttrium oxide",

author = "Mastrikov, \{Yuri A.\} and Sokolov, \{Maksim N.\} and Kotomin, \{Eugene A.\} and Aleksejs Gopejenko and Zhukovskii, \{Yuri F.\}",

note = "Publisher Copyright: {\textcopyright} 2018 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim",

year = "2019",

month = may,

doi = "10.1002/pssb.201800346",

language = "English",

volume = "256",

journal = "Physica Status Solidi (B): Basic Research",

issn = "0370-1972",

publisher = "John Wiley and Sons Inc",

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TY - JOUR

T1 - Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

AU - Mastrikov, Yuri A.

AU - Sokolov, Maksim N.

AU - Kotomin, Eugene A.

AU - Gopejenko, Aleksejs

AU - Zhukovskii, Yuri F.

PY - 2019/5

Y1 - 2019/5

N2 - Small yttrium and oxygen complexes in the body-centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock-salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms.

AB - Small yttrium and oxygen complexes in the body-centred cubic (bcc) iron matrix are modeled by performing density functional theory (DFT) calculations. The interaction between Y and O in isolated molecule, rock-salt crystal is compared with that in Y/O, Y/2O, 2Y/O clusters within the bcc iron matrix. Interaction energies and electron charge redistribution are also analyzed. Among the clusters, the most stable ones are analyzed further. It is shown that chemical bonding in YO molecule and crystal is significantly stronger than in the host matrix and the main interaction in the matrix occurs with nearby Fe atoms.

KW - DFT calculations

KW - defects

KW - oxide dispersion strengthened (ODS) steels

KW - yttrium oxide

UR - https://www.scopus.com/pages/publications/85054747195

U2 - 10.1002/pssb.201800346

DO - 10.1002/pssb.201800346

M3 - Article

AN - SCOPUS:85054747195

SN - 0370-1972

VL - 256

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

IS - 5

M1 - 1800346

ER -

Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice

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Keywords

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