| 薛飞,王忆,刘向兵,赖文生,季骅,刘剑波,柳百新.核电材料辐照损伤的多尺度高通量计算模拟[J].装备环境工程,2022,19(1):1-10. XUE Fei,WANG Yi,LIU Xiang-bing,LAI Wen-sheng,JI Hua,LIU Jian-bo,LIU Bai-xin.Radiation Damage of Nuclear Power Materials:A Review of the Multi-Scale High-Throughput Simulations[J].Equipment Environmental Engineering,2022,19(1):1-10. |
| 核电材料辐照损伤的多尺度高通量计算模拟 |
| Radiation Damage of Nuclear Power Materials:A Review of the Multi-Scale High-Throughput Simulations |
| 投稿时间：2021-05-25 修订日期：2021-07-20 |
| DOI：10.7643/issn.1672-9242.2022.01.001 |
| 中文关键词: 核电材料 辐照缺陷 多尺度模拟 高通量计算 材料基因组结构能中图分类号:TG111 文献标识码:A 文章编号:1672-9242(2022)01-0001-10 |
| 英文关键词:nuclear power materials radiation defects multi-scale simulation high-throughput calculation materials genome structure energy |
| 基金项目:国家重点研发计划资助项目(2017YFB0702200) |
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| Author | Institution |
| XUE Fei | Suzhou Nuclear Power Research Institute, Suzhou 215004, China |
| WANG Yi | Tsinghua University, Beijing 100084, China;Suzhou Nuclear Power Research Institute, Suzhou 215004, China |
| LIU Xiang-bing | Suzhou Nuclear Power Research Institute, Suzhou 215004, China |
| LAI Wen-sheng | Tsinghua University, Beijing 100084, China |
| JI Hua | Suzhou Nuclear Power Research Institute, Suzhou 215004, China;Tsinghua University, Beijing 100084, China |
| LIU Jian-bo | Tsinghua University, Beijing 100084, China |
| LIU Bai-xin | Tsinghua University, Beijing 100084, China |
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| 中文摘要: |
| 反应堆压力容器用钢等核电材料在持续服役中，由于中子辐照造成其内部缺陷不断累积，致使材料组织结构损伤、性能劣化，对核电安全运行形成潜在威胁。多尺度计算模拟是探索辐照缺陷演化机理的有效手段，结合等效缺陷结构理论，有望实现核电材料服役行为的高效评价与预测。文中综述了多尺度计算模拟在核电材料辐照缺陷演化相关研究领域的进展，并对缺陷结构的多尺度演化本质及相应的多尺度高通量计算模拟方法进行了分析讨论。结果表明，通过缺陷结构特征能量等效传递的方法可以实现从第一性原理计算到缺陷扩散反应动力学等高通量计算模拟的跨尺度耦合；通过多尺度高通量计算模拟得到的缺陷演化热力学和动力学数据，可以搭建用于预测核电材料长期服役行为的材料基因工程数据库；在材料缺陷结构特征能量-组织结构-性能关联性探讨基础上，应用高通量计算模拟，辅以高通量实验数据验证，有望建立基于材料基因组结构能的服役安全工程模型。 |
| 英文摘要: |
| The nuclear power materials are subjected to chronic neutron irradiation, during which radiation defects accumulate to degrade the material structure and properties, leading to potential threat of safety of nuclear power plants. The framework of multi-scale high-throughput simulations is a keystone on revealing the mechanisms of radiation defect evolution, which may fulfill the life and performance prediction based on the concept of equivalent defect structures. In this paper, the recent development of multi-scale high-throughput simulations on the defect evolution in nuclear power materials is reviewed. First, the multi-scale nature of the evolution of defect structures is introduced. Then, the state-of-the-art multi-scale simulation techniques are discussed. The review shows that, the energetics of defects plays an important role on linking the simulations of different scales as an integrated chain. The thermodynamic and kinetic properties of defect evolution, essential for the long term prediction of defect structures, are accessible with multi-scale high-throughput simulations. Finally, based on analysis of the correlation of defect energetics, micro-structure and materials properties, we prospect the potential of defect energetics being a “materials genome structure energy” as the basis of engineering models for the service safety evaluation of nuclear power materials. |
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