On the binding energies and configurations of vacancy and copper–vacancy clusters in bcc Fe–Cu:a computational study

Kulikov, D. V.; Malerba, Lorenzo; Hou, Marc

doi:10.1080/14786430500156930

Cited by 22 publications

(28 citation statements)

References 33 publications

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“…4. This result is in agreement with previous studies which showed that strong affinity exists between Cu and vacancy type defects [21,22].…”

Section: Cu-void Interactionsupporting

confidence: 94%

“…The simulation cells were 11.5 by 11.5 by 11.5 nm 3 in size. The surface of the void was almost all covered by Cu atoms within 2.5 M MMC steps, forming a core-shell precipitate configuration similar to that reported earlier [21,22]. Within another 2.5 M MMC steps, the spherical void developed into a {1 1 0} faceted precipitate, owing to the low interface energy for the {1 1 0} plane [35].…”

Section: Precipitation Morphologymentioning

confidence: 50%

“…Further consideration of the effect of solute content will be conducted in the future by using more realistic alloying concentrations. Previously, the interaction between Cu and vacancy clusters [21,22] or SIA clusters [23] in bcc Fe has been studied using atomistic simulations. In this work, the interaction was extended to extended lattice defects including dislocations, voids and prismatic loops.…”

Section: Introductionmentioning

confidence: 99%

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Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study

Zhang

Millett

Tonks

et al. 2015

Computational Materials Science

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a b s t r a c tAs a starting point to understand Cu precipitation in RPV alloys, molecular dynamics and Metropolis Monte-Carlo simulations are carried out to study the effect of lattice defects on Cu precipitation by taking Fe-Cu system as a model alloy. Molecular dynamics simulations show that owing to the high heat of mixing and positive size mismatch, Cu is attracted by vacancy type defects such as vacancies and voids, and tensile stress fields. In accordance, preferential precipitation of Cu is observed in Metropolis Monte-Carlo simulations at dislocations, prismatic loops and voids. The interaction of Cu with a stress field, e.g., that associated with a dislocation or a prismatic loop, is dominated by elastic effect and can be well described by the linear-elasticity theory. For prismatic loops, the attraction to Cu is found to be size-dependent with opposite trends displayed by vacancy and interstitial loops. The size-dependences can be explained by considering the stress fields produced by these loops. The current results will be useful for understanding the effect of neutron irradiation on Cu precipitation in reactor-pressure-vessel steels.

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“…4. This result is in agreement with previous studies which showed that strong affinity exists between Cu and vacancy type defects [21,22].…”

Section: Cu-void Interactionsupporting

confidence: 94%

Section: Precipitation Morphologymentioning

confidence: 50%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Preferential Cu precipitation at extended defects in bcc Fe: An atomistic study

Zhang

Millett

Tonks

et al. 2015

Computational Materials Science

View full text Add to dashboard Cite

show abstract

“…In previous work [14,15], a method based on a Metropolis Monte Carlo algorithm was developed allowing the evaluation of groups of vacancies and vacancies-impurities complexes. In [15], vacancy groups in hcp Zr were analysed and it was found that three-dimensional voids represent minimal energy configurations.…”

Section: Formation and Binding Energiesmentioning

confidence: 99%

“…Therefore, it may be expected pertinent only to retain the best stable ones in the list, although this approximation merits further critical investigation. This approach was already developed for Fe-Cu systems [14], as well as for vacancy clusters in Zr [15].…”

Section: Introductionmentioning

confidence: 98%