Hengfeng GONG, Jun YAN, Sigong LI, Yang LIU, Mengteng CHEN, Qisen REN, Jiaxiang XUE, Yehong LIAO. The diffusion behavior of oxygen and hydrogen in Chromium coating on fuel cladding[J]. NUCLEAR TECHNIQUES, 2024, 47(9): 090603

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- NUCLEAR TECHNIQUES
- Vol. 47, Issue 9, 090603 (2024)

Fig. 1. The possible occupied sites for X element (X: O atom or H atom) in Cr primitive cell (a) TIS, (b) OIS, (c) SS. The blue ball means Cr atom, red ball means O or H atom (color online)

Fig. 2. The oxygen diffusion along the TIS→TIS reaction coordinate and the corresponding migration energy barrier

Fig. 3. Oxygen diffusion along the TIS→OIS→TIS reaction coordinate and the corresponding migration energy barrier

Fig. 4. Hydrogen diffusion along the TIS→TIS reaction coordinate and the corresponding migration energy barrier

Fig. 5. Hydrogen diffusion along the TIS→OIS→TIS reaction coordinate and the corresponding migration energy barrier

Fig. 6. Variation of the diffusion coefficient with temperature for the oxygen atom and hydrogen atom in the Cr crystal
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Table 1. The solution energy of oxygen and hydrogen in the Cr supercell at the TIS, OIS and SS, respectively (eV)
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Table 2. The solution energy is comprised of mechanical contribution (MC) and electronic contribution (EC). The Cr-X first neighbor distance (Å) before relaxation and after relaxation are calculated, respectively

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