作者
Qing Peng, Nanjun Chen, Zhijie Jiao, Isabella J van Rooyen, William F Skerjanc, Fei Gao
发表日期
2019/12/1
期刊
Computational Materials Science
卷号
170
页码范围
109190
出版商
Elsevier
简介
The lattice diffusion of silver with various charge states in cubic silicon carbide has been investigated by means of high-fidelity spin-polarized density functional theory calculations. The migration energy barrier of the Ag interstitial diffusion is 1.09 eV and 1.11 eV for neutral and q=+ 1 e charge state, respectively, close to the activation energy of Ag diffusion measured in the German HTR fuel program. A general trend is that the migration energy barrier reduces with respect to the increase of charge on Ag, which is much less than the increment in the oxidation energy, suggesting that the lattice diffusion of silver prefers constant neutral state without redox in transition state. Our results indicate a scenario that once Ag is deposited to interstitials via the kickout mechanism, it will highly likely perform lattice diffusion across the SiC layer leading to fast release of Ag in Tristructural-Isotropic fuel induced by irradiation.
引用总数
20192020202120221341
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