Effect of carbon on irradiation-induced grain-boundary phosphorus segregation in reactor pressure vessel steels using first-principles-based rate theory model

Ebihara, Ken-ichi; Yamaguchi, Masatake; Nishiyama, Yutaka; Onizawa, Kunio; Matsuzawa, Hiroshi

doi:10.1016/j.jnucmat.2011.05.001

Cited by 4 publications

(4 citation statements)

References 20 publications

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“…7, although the sink strength is larger than the value used in the previous simulations that were carried out using the model of eq. (3) 6,7) , the simulation seems to reproduce the tendency of several experimental results. According to the distribution of N sub and N int in Fig.…”

Section: Simulation Of Irradiation-induced Gb P Segregationsupporting

confidence: 51%

“…Hence, estimations by computer simulations are desired. Thus, several papers report theoretical estimations of irradiation-induced GB P segregation by rate-theory models based on the kinetics of point defects [3][4][5][6][7] . However, the previous estimations are still unsatisfactory.…”

Section: Introductionmentioning

confidence: 99%

“…So far, we have applied a rate-theory model based on a rst-principles calculation to neutron-irradiation-induced GB P segregation considering the effect of carbon atoms 6) and the V drag effect 7) on the GB P segregation. The model uses the transport coef cient of P atoms for the V mechanism, which is evaluated by kinetic Monte Carlo (kMC) simulation 8) based on the model that is determined by the rst-principles calculation 9) .…”

Section: Introductionmentioning

confidence: 99%

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Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo

2017

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We have evaluated the diffusion coef cient of phosphorus in α-iron transported in the form of a mixed dumbbell using a kinetic Monte Carlo simulation based on rst-principles calculations. The evaluated diffusion coef cient has been compared with both that for the migration mode via octahedral interstitial sites and that for the migration mode of the vacancy mechanism estimated previously using a rst-principles-based kinetic Monte Carlo simulation. As a result, we have con rmed that the phosphorus diffusion by the two interstitial migration modes is much faster than that of the vacancy migration mode. In addition, by applying the rate-theory model incorporating the evaluated coef cients to the simulation of irradiation-induced grain-boundary phosphorus segregation, it was made clear that modi cations are required to the previous model for GB P segregation and for evaluating GB P coverage.

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Section: Simulation Of Irradiation-induced Gb P Segregationsupporting

confidence: 51%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo

2017

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“…Therefore, we may need to reconsider the diffusion coefficient that is estimated by the atomistic calculation. Furthermore, it may also be necessary to consider the possibility that solute atoms impede the migration of vacancy clusters as carbon atoms have been reported to make vacancy migration slower [39,40] . In addition, since the spike still remains slightly in Figure 14 even when the diffusion of V 2 and V 3 becomes slow, there is a possibility of other factors slowing the decrease of V 2 and V 3 .…”

Section: Discussionmentioning

confidence: 99%

Numerical Interpretation of Hydrogen Thermal Desorption Spectra for Iron with Hydrogen-Enhanced Strain-Induced Vacancies

Ebihara

Sugiyama

Matsumoto

et al. 2020

Metall Mater Trans A

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We obtained thermal desorption spectra of hydrogen for a small-size iron specimen to which strain was applied during charging with hydrogen atoms. In the spectra, a shoulder-shaped peak in the high-temperature side was enhanced compared with the spectra of the specimen to which only strain was applied. We also observed that the peak almost disappeared by aging processes at ≥ 373 K. Then, assuming that the shoulder-shaped peak results from hydrogen atoms released by vacancies, we simulated the thermal desorption spectra using a model incorporating the behavior of vacancies and vacancy clusters. The model considered up to vacancy cluster $${{V_9}}$$ V 9 , which is composed of nine vacancies, and employed the parameters based on atomistic calculations, including the H trapping energy of vacancies and vacancy clusters that we estimated using the molecular static calculation. As a result, we revealed that the model could, on the whole, reproduce the experimental spectra, except two characteristic differences, and also the dependence of the spectra on the aging temperature. By examining the cause of the differences, the possibilities that the diffusion of clusters of $${V_2}$$ V 2 and $${V_3}$$ V 3 is slower than the model and that vacancy clusters are generated by applying strain and H charging concurrently were indicated.

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Introduction of vacancy drag effect to first-principles-based rate theory model for irradiation-induced grain-boundary phosphorus segregation

Ebihara

Suzudo

Yamaguchi

et al. 2013

Journal of Nuclear Materials

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Effect of carbon on irradiation-induced grain-boundary phosphorus segregation in reactor pressure vessel steels using first-principles-based rate theory model

Cited by 4 publications

References 20 publications

Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo

Modeling of Phosphorus Transport by Interstitial Dumbbell in α−Iron Using First-Principles-Based Kinetic Monte Carlo

Numerical Interpretation of Hydrogen Thermal Desorption Spectra for Iron with Hydrogen-Enhanced Strain-Induced Vacancies

Introduction of vacancy drag effect to first-principles-based rate theory model for irradiation-induced grain-boundary phosphorus segregation

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