Effects of Cr and W additions on the stability and migration of He in bcc Fe: A first-principles study

Li, Ruihuan; Li, Xiaojie; Ding, Jing; Wang, Yuanyuan; Zhao, Jijun; Vitos, Levente

doi:10.1016/j.commatsci.2016.06.019

Cited by 22 publications

(6 citation statements)

References 52 publications

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“…S3, and the result is consistent with previous work of 0.16 eV [12]. Such an interstitial He migration barrier is also reasonable in other metals, such as 0.04 eV in Pt [53], 0.06 eV in bcc Fe [47], 0.07 eV in W [52] and V [11], 0.08 eV in Cu [53], 0.10 eV in fcc Al [14], 0.13 eV in Ni [12], and 0.15 eV in Pd [53]. We apply path 3 to investigate the effect of solutes on the migration of interstitial He in the following.…”

Section: Effects Of Solutes On Interstitial He Diffusionsupporting

confidence: 92%

“…As the initial stage for He clustering, self-trapping plays an important role in the formation and growth of He bubbles in Fe-based alloys [47]. We have performed calculations to investigate the interactions between pairs of He atoms for He sub -He sub , He tetra -He tetra and He sub -He tetra in fcc Fe, respectively, configurations are shown in Fig.…”

Section: He-he Interactionsmentioning

confidence: 99%

“…The migration of He is an essential process for accumulating He atoms which can form He bubbles. To date, many efforts have been devoted to studying He migration behaviour in V, bcc-Fe, Al, Pd, and W alloys [11,13,14,46,47,52]. Here we want to calculate the migration energy barrier of interstitial He and the effects Ni, Cr, Ti, P and Si on the energy barrier of He migration in pure fcc Fe.…”

Section: Effects Of Solutes On Interstitial He Diffusionmentioning

confidence: 99%

“…He diffusion is related to the growth of the He bubble in metal materials. Previous ab initio calculations have shown that the migration energy barriers of a single interstitial He atom were 0.04 eV in Pt [53], 0.06 eV in bcc Fe [47], 0.07 eV in W [52] and V [11], 0.08 eV in Cu [53], 0.10 eV in fcc Al [14], 0.13 eV in Ni [12], and 0.15 eV in Pd [53]. Besides, small He clusters can migrate at low temperatures in bcc Fe with the migration energy barrier of 0.09 ± 0.02 eV for interstitial He-He pair, which was studied by molecular dynamics (MD) [56], and the migration of interstitial He-He pairs in other bcc and fcc metals were also investigated by using first-principles density function calculations [53,57].…”

Section: Introductionmentioning

confidence: 98%

“…The behaviour and interactions of He in bcc and fcc metals have been studied by using DFT methods [11][12][13][14][15][45][46][47][48][49][50][51][52][53][54][55][56][57]. As an initial stage for He clustering, selftrapping plays an important role in the formation of He bubbles in metals.…”

Section: Introductionmentioning

confidence: 99%

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First-principles study on the solute-induced low diffusion and self-trapping of helium in fcc iron

Rao,

Hu,

Ouyang

et al. 2022

Preprint

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The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron have been investigated using first-principles calculations based on density functional theory (DFT). For the interactions of solutes and He, we found that Ti, P, Si, and C attracts He is more potent than Ni and Cr in fcc iron. We have determined the most stable configuration for the He-He pair, which is the He sub -Hetetra pair with a binding energy of 1.60 eV. In considering the effect of solutes on the stability of the He-He pair, we have proposed a unique definition of binding energy. By applying the definition, we suggest that Ti and P could weaken He self-trapping, and Cr and C are beneficial for He self-trapping, while Ni is similar to the matrix Fe itself. For the diffusion of He, which is the necessary process of forming the He bubble, we determined that the most stable interstitial He is in a tetrahedral site and could migrate with the energy barrier of 0.16 eV in pure fcc iron. We further found that Ti and Si can increase the barrier to 0.18 and 0.20 eV; on the contrary, Cr and P decrease the barrier to 0.10 and 0.06 eV, respectively. Summarizing the calculations, we conclude that Ti decreases while Cr increases the diffusion and self-trapping of He in fcc iron.

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