Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice

Gopejenko, Aleksejs; Zhukovskii, Yuri F.; Vladimirov, P.; Kotomin, E. A.; Möslang, A.

doi:10.1016/j.jnucmat.2010.09.005

Cited by 21 publications

(21 citation statements)

References 25 publications

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“…The same trend was reported in fcc nm Fe [12], although with a discrepancy in binding energy of up to 0.4 eV. We put this discrepancy down to their choice of much smaller (96-atom) supercells rather than the difference in magnetic reference state, given that our own (256-atom cell) calculations in fcc nm Fe found binding energies at the centers of the ranges reported in Table III.…”

Section: Vacancy-mediated Solute Diffusionsupporting

confidence: 67%

“…The enhanced mobility of these solutes is, certainly, an important factor in understanding the nucleation and formation of the complex oxide nanoparticles produced during the manufacturing of ODS steels, although other factors, such as oxygen mobility and the interactions between the oxide components, will also be important [12]. Kato et al showed that the addition of oversized TM solutes to 316L steel reduced swelling under irradiation.…”

Section: Vacancy-mediated Solute Diffusionmentioning

confidence: 99%

“…The incorporation of small oxide nanoparticles, such as Y 2 O 3 , is another important technique to strengthen and improve the radiation-damage resistance of both ferritic [5][6][7] and austenitic [8][9][10][11][12] steels, allowing them to be used at higher temperatures and radiation dose rates than standard steels. Small quantities of oversized solutes, such as Ti and Hf, are commonly used in the formation of these oxide dispersion strengthened (ODS) steels to control the size of the oxide nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

“…Density functional theory (DFT) has been used to investigate the properties of Y in austenite [12], as a first step to understanding Y 2 O 3 nanoparticle formation in ODS steel. The nonmagnetic (nm) state of face-centered cubic (fcc) Fe was used to model paramagnetic austenite, in contrast to our previous first-principles studies in austenite [17,19,20], where magnetic effects were included explicitly.…”

Section: Introductionmentioning

confidence: 99%

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Transition metal solute interactions with point defects in fcc iron from first principles

2015

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We present a comprehensive set of first-principles electronic structure calculations of the properties of substitutional transition metal solutes and point defects in austenite (face-centered cubic, paramagnetic Fe). Clear trends were observed in these quantities across the transition metal series, with solute-defect interactions strongly related to atomic size, and only weakly related to more subtle details of magnetic or electronic structure. Oversized solutes act as strong traps for both vacancy and self-interstitial defects and as nucleation sites for the development of protovoids and small self-interstitial loops. The consequent reduction in defect mobility and net defect concentrations in the matrix explains the observation of reduced swelling and radiation-induced segregation. Our analysis of vacancy-mediated solute diffusion demonstrates that below about 400 K Ni and Co will be dragged by vacancies and their concentrations should be enhanced at defect sinks. Cr and Cu show opposite behavior and are depleted at defect sinks. The stable configuration of some oversized solutes is neither interstitial nor substitutional; rather they occupy two adjacent lattice sites. The diffusion of these solutes proceeds by a novel mechanism, which has important implications for the nucleation and growth of complex oxide nanoparticles contained in oxide dispersion strengthened steels. Interstitial-mediated solute diffusion is negligible for all except the magnetic solutes (Cr, Mn, Co, and Ni). Our results are consistent across several antiferromagnetic states and surprising qualitative similarities with ferromagnetic (body-centered cubic) Fe were observed; this implies that our conclusions will be valid for paramagnetic iron.

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Section: Vacancy-mediated Solute Diffusionsupporting

confidence: 67%

Section: Vacancy-mediated Solute Diffusionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Transition metal solute interactions with point defects in fcc iron from first principles

2015

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“…The second step will include the lattice kinetic Monte Carlo (LKMC) simulations based on the results of ab initio calculations (or formalism of rate equations), in order to study the kinetics of the growth of the precipitates . Our previous calculations performed for γ‐Fe phase have clearly shown that vacancies play a significant role in the formation of the ODS precipitates in the low‐Cr steel matrix.…”

Section: Introductionmentioning

confidence: 99%

Ab initio modelling of Y–O cluster formation in γ‐Fe lattice

Gopejenko

Zhukovskii

Kotomin

et al. 2016

Physica Status Solidi (b)

Self Cite

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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.

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Simulation of B Segregation at Austenite Grain Boundary in Low Carbon Steel

Enomoto,

Wang

2024

steel research int.

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The diffusion and segregation of boron (B) at the austenite grain boundary have been simulated in continuously cooled low carbon steels to elucidate the role of vacancy, the influence of austenite grain size and thermodynamic interaction between solutes. First‐principles calculations were carried out to obtain the stable configuration of B‐vacancy complexes and the binding energies therein. The thermodynamic equations of a hybrid interstitial‐substitutional solid solution were utilized to evaluate the contribution of interstitial B atoms and B‐vacancy complexes to boundary enrichment. The latter contribution did not appear to be significant probably due to their small concentration and/or low mobility. The grain growth of austenite is likely to play a significant role in B enrichment at elevated temperatures. Due to the strong C‐Mo interaction, the carbon flux in the grain interior did decrease, but the interaction within the grain boundary had a much greater influence on the segregation amount. The B enrichment in an Fe‐C‐B‐Mo quaternary alloy was simulated for comparison with experiment. A sophisticated approach, e.g., segregation energies spectrum, may be necessary to reproduce adequately the B segregation behavior, which also depends sensitively on process parameters and microstructure.

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Ab initio simulation of yttrium oxide nanocluster formation on fcc Fe lattice

Cited by 21 publications

References 25 publications

Transition metal solute interactions with point defects in fcc iron from first principles

Transition metal solute interactions with point defects in fcc iron from first principles

Ab initio modelling of Y–O cluster formation in γ‐Fe lattice

Simulation of B Segregation at Austenite Grain Boundary in Low Carbon Steel

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