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Effects of atom–electron energy exchange on radiation damage in zirconium
Nuclear Materials and Energy ( IF 2.6 ) Pub Date : 2020-08-04 , DOI: 10.1016/j.nme.2020.100787
Zhibing Zhou , Baoqin Fu , Kun Zhang , Qing Hou , Jiechao Cui , Lu Wu , Rongjian Pan

Molecular dynamics (MD) is an important tool for investigating primary radiation damage in materials. Electronic effects, including electronic stopping power (se) and electron–phonon coupling (EPC), have a significant influence on high-energy radiation damage in many metals. Based on MD, this study investigated the role played by electronic effects on the collision cascade in α-zirconium (α-Zr). The results show that when the dominant type of cascades is unconnected subcascades, EPC obviously affects the evolution of collision cascades. The incorporation of EPC can promote the generation of subcascades, which reduces large defect clusters. Furthermore, more defects survive when EPC is applied, where the number of residual defects increases with the capacity of EPC. In contrast, the application of se on low-energy atoms impels the aggregation of the defects into large clusters. However, both EPC and se only slightly affect the spatial distribution of the defect clusters. The influence of cutoff energy choice on the simulation results was also discussed.



中文翻译:

原子电子能量交换对锆辐射损伤的影响

分子动力学(MD)是研究材料中主要辐射损伤的重要工具。电子效果,包括电子制动力(sË)和电子-声子耦合(EPC)对许多金属的高能辐射损伤具有重大影响。基于MD,本研究调查了电子效应在α-锆(α-Zr)碰撞级联中的作用。结果表明,当级联的主导类型为非连通子级联时,EPC明显影响碰撞级联的演化。EPC的合并可以促进子级联的生成,从而减少大型缺陷簇。此外,当应用EPC时,更多的缺陷得以幸存,残余缺陷的数量随EPC的容量而增加。相比之下,sË在低能原子上的原子促使缺陷聚集成大团簇。但是,EPC和sË仅轻微影响缺陷簇的空间分布。还讨论了截止能量选择对仿真结果的影响。

更新日期:2020-08-04
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