First-principles insights into the nature of zirconium–iodine interactions and the initiation of iodine-induced stress–corrosion cracking
First-principles insights into the nature of zirconium–iodine interactions and the initiation of iodine-induced stress–corrosion cracking
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DOI：
10.1016/j.jnucmat.2014.11.114
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发表时间：
2015-03
影响因子：
3.1
通讯作者：
M. Rossi;C. Taylor
中科院分区：
文献类型：
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作者：
M. Rossi;C. Taylor
我们介绍了与碘诱发应力腐蚀开裂 (ISCC) 相关的研究，并得出了与引发过程相关的见解。目前尚不清楚这种腐蚀的引发方式。我们之前的工作强调了 ISCC 中必须考虑的一些化学过程和特性，并使我们能够在整体腐蚀机制中建立一些可能的联系。为了更好地表征碘与锆的相互作用，我们采用了将分子和固态计算结合到大规模模拟中的混合方法进行了一系列计算。
We present research relating to iodine-induced stress corrosion cracking (ISCC) and draw insights relevant to the initiation process. The means by which this corrosion initiates is currently unknown. Our previous work has highlighted some of the chemical processes and properties that must be considered in ISCC, and enable us to make some possible connections in the overall corrosion mechanism. A series of calculations has been performed to better characterize the iodine interaction with zirconium, following a hybrid approach that integrates both molecular and solid-state calculations for incorporation into large scale simulations.