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Ab initio modelling of Y–O cluster formation in γ‐Fe lattice
Author(s) -
Gopejenko Aleksejs,
Zhukovskii Yuri F.,
Kotomin Eugene A.,
Mastrikov Yuri A.,
Vladimirov Pavel V.,
Borodin Vladimir A.,
Möslang Anton
Publication year - 2016
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600472
Subject(s) - impurity , ab initio , lattice (music) , atom (system on chip) , materials science , ab initio quantum chemistry methods , cluster (spacecraft) , binding energy , condensed matter physics , molecular physics , atomic physics , chemistry , physics , molecule , organic chemistry , computer science , acoustics , programming language , embedded system
Ab initio modelling of Y and O impurity atoms as well as V Fe vacancies in the fcc ‐Fe lattice is performed in order to calculate the interactions between these defects, which are important for understanding of nanoparticles’ formation within the oxide dispersed strengthened steels. Large scale parallel calculations based on plane‐wave method realised in VASP computer code show that V Fe vacancies considerably influence the binding between the impurity atoms. In this study, we present the results of performed calculations providing the detailed information about the binding energies between the defects, the changes of their effective charges as well as displacements of the substitute atoms relatively the host atom positions. The energy barriers for the migration trajectories of impurity atoms have been also found by performing the large‐scale calculations within the nudge elastic band method.