Properties of passive nano films on zircaloy-4 affected by defects induced by hydrogen permeation

In this work, hydrogen absorption and the permeation behavior of the passive layer formed on zircaloy-4 are investigated. Potentiodynamic polarization, Mott–Schottky analysis, electrochemical impedance spectroscopy, and Raman scattering spectroscopy are employed to characterize the passive defects before and after hydrogen permeation. It is found that the nanoscale passive ZrO2 films play an important role in the resistance against corrosion; hydrogen impingement,however, reduces the passive impedance towards hydrothermal oxidation. The increase of defects(vacancies) in passive film is probably attributed to the degradation. We believe that this finding will provide valuable insight into the understanding of the corrosion mechanism of zircaloys used in light water reactors.     

锆掺杂二氧化铀中氧缺陷扩散机制的密度泛函计算研究

应用基于量子力学的密度泛函计算和过渡态搜寻的CI-NEB方法,研究了锆掺杂前后二氧化铀晶格中氧空位和氧间隙本征缺陷的扩散机理,计算了扩散路径和扩散能垒。计算结果表明,锆掺杂使得氧空位缺陷<100>方向的扩散能垒降低了0.40 eV,氧间隙交换机制的扩散能垒降低了0.07 eV。锆掺杂后,氧空位远低于氧间隙缺陷的扩散能垒。最后分析了扩散过程中氧原子和金属原子之间的键长,说明锆掺杂导致点缺陷扩散能垒降低与晶格畸变密切相关。Oxygen vacancy and interstitial diffusion mechanisms in uranium dioxide doped with zirconium are investigated by the density functional theory calculations. The migration pathways and barriers are identified using the climbing-image nudge elastic band (CI-NEB) method. It is found that the vacancy migration barrier along the <100> direction decreases by about 0.40 eV, while the indirect interstitial migration barrier decreases by about 0.07 eV in the zirconium doped uranium dioxide. The oxygen vacancy migration barrier is far lower than the oxygen interstitial migration barrier in the uranium dioxide doped with zirconium. Based on the analysis of bond length of local structures during the migration of oxygen atoms, it is concluded that the lattice distortion may be responsible for the reduction of oxygen migration barrier.     

SiC陶瓷在钎焊过程中的6H到3C多型相变（英文）

为探究钎焊过程对SiC陶瓷晶体结构的影响，为钎焊工艺设计提供理论及试验数据支撑，本研究采用纯Ni箔作为中间层在1 100～1 245℃下实现了6H-SiC的钎焊连接，并研究了焊缝以及6H-SiC基体与焊缝界面处的微观形貌。研究结果表明，少量Ni原子在钎焊过程中会扩散进入6H-SiC陶瓷，并以固溶形式存在，降低了6H-SiC层错能。随着钎焊温度升高，6H-SiC/焊缝界面处的焊后残余应力增大，当钎焊温度达到1 245℃时，界面处的6H-SiC的(0001)面沿■方向产生滑移，6H-SiC切变形成3C-SiC。因此，SiC陶瓷在钎焊过程中受应力和钎料组成元素的作用发生相变，针对特殊环境使用的SiC陶瓷需要斟酌钎焊工艺对其晶体结构及性能的影响。