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首页> 外文期刊>Journal of Nuclear Materials: Materials Aspects of Fission and Fusion >Insights into the zinc effect on radio-cobalt deposition on stainless steel piping surfaces under BWR conditions from experiment guided 1st principles modelling
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Insights into the zinc effect on radio-cobalt deposition on stainless steel piping surfaces under BWR conditions from experiment guided 1st principles modelling

机译：实验下的BWR条件下，BWR条件下的不锈钢管道沉积锌效应的锌效应引导1ST原理建模

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摘要

The beneficial effect of zinc to mitigate radio-cobalt uptake on stainless steel piping surfaces under BWR conditions is revisited by means of 1st principles modelling. A viable generic hydroxylated grain boundary interface (HGBI) model for magnetite, i.e., an inverse spinel, is formulated and interrogated in order to unravel how Zn may cause exclusion of Co by competing for the same sites. While Co2+ as well as Ni2+ reside preferentially in the octahedral lattice sites of the inverse spinel lattice, Zn2+ prefers to reside at the HGBI. The difference is consolidated for M(II), M being Cr, Mn, Fe, Co, Ni, Cu, or Zn. Similar affinities as well as mobilities of Co2+ and Zn2+ in the HGBI are taken to explain how, upon Fe2+ dissolution, Zn2+ may compete with Co2+ for the Fe2+ sites in the inner layer of the duplex oxide film. Impacts of Zn2+ and Ni2+ on Co2+ uptake in the outer oxide layer is also addressed. Zn2+ guided precipitation is found to be less effective than the Ni2+ guided process. Reported beneficial effects on radio-cobalt uptake upon sealing off the stainless steel acting Ni2+ source by coating with magnetite as well as hematite are discussed. (C) 2020 Elsevier B.V. All rights reserved.
机译：为了减轻无线电钴摄取BWR条件下的锌的有益效果上不锈钢管道表面是由建模第一原则手段重新审查。为磁铁矿，即，反尖晶石型，一个可行的通用羟基化晶界界面（HGBI）模型被配制并且为了询问以解开的Zn如何可以通过用于相同的位点竞争引起的Co排斥。虽然CO2 +和Ni2 +的中的反尖晶石晶格的八面体晶格位置优先驻留，Zn2 +的喜欢居住在HGBI。差固结为M（II）中，M是铬，锰，铁，钴，镍，铜，或Zn。相似的亲和力以及Co2 +与Zn2 +的在HGBI的迁移率被带到解释如何，在Fe2 +的溶出，Zn2 +的可与CO 2 +用于在双面氧化膜的内层中的Fe2 +的位点竞争。在外部氧化物层Zn2 +和Ni2 +的上CO 2 +的影响摄取也解决。 Zn2 +的引导沉淀被发现是比Ni2 +的引导过程不太有效。经以及赤铁矿进行了讨论与磁铁矿涂覆脱焊作用Ni2 +的源的不锈钢上无线电钴摄取报道有益效果。 （c）2020 Elsevier B.v.保留所有权利。

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