反应堆合金材料腐蚀的密度泛函理论计算研究现状  

Research status of density functional theory in corrosion of reactor alloy materials

作　　者：沈传凯 张宝亮 刘文冠 张瀚资 涂蒙河 龙斌[1] 王辉[1] SHEN Chuankai;ZHANG Baoliang;LIU Wenguan;ZHANG Hanzi;TU Menghe;LONG Bin;WANG Hui(China Institute of Atomic Energy,Beijing 102413,China;Sun Yat-Sen University,Zhuhai 519082,China)

机构地区：[1]中国原子能科学研究院,北京102413 [2]中山大学,珠海519082

出　　处：《核技术》2024年第10期1-14,共14页Nuclear Techniques

基　　金：中国原子能科学研究院反应堆工程技术研究所所长基金(No.218228)资助。

摘　　要：经过几十年的研究,对现有反应堆合金材料服役工况下的腐蚀问题及规律已经有了较为清晰的认识,但是依然存在一些待解决的问题,如对反应堆合金材料腐蚀中本质过程的理解,单一因素在腐蚀过程中所起的作用,新材料以及极端环境下的腐蚀行为预测等。基于量子力学的密度泛函理论(Density Functional Theory,DFT)计算可以精确地预测极短时间内原子的运动过程以及相关能量的变化,近年来逐渐成为反应堆合金材料腐蚀过程研究的重要辅助手段,这将有助于解决上述问题。本文首先介绍了DFT方法,主要包括理论基础、发展过程与主流计算软件。然后对DFT理论在反应堆合金材料腐蚀领域应用的研究现状进行了综合论述和分析,包括水冷堆、液态金属冷却堆、熔盐堆介质环境中反应堆合金材料表面的吸附、解离、结合、内部扩散等腐蚀行为。最后展望了DFT应用在反应堆合金材料腐蚀方面的未来发展趋势。After decades of research,the problems and behavior of the corrosion of reactor alloy materials under service conditions are clearly understood.However,some problems in corrosion of reactor materials have not been clarified,including the critical corrosion process of the reactor materials under operational conditions,the role of a single factor in the corrosion process,and the prediction of corrosion behaviors of new materials in extreme environments.The density functional theory(DFT),which is based on quantum mechanics,can be employed to accurately predict the motion process of atoms and the change in the relevant energy within a very short period.The DFT has become an important auxiliary method for investigating the corrosion process of reactor alloy materials in recent years and can help solve the above problems.In this paper,the DFT is firstly introduced,which mainly includes the theoretical basis,development process,and mainstream computational software.Then,a comprehensive discussion and analysis are conducted on the current research status of DFT applied to the corrosion of reactor alloy materials,including the adsorption,separation,combination,and internal diffusion of the reactor alloy material surfaces in the environments of water-cooled reactor,liquid-metal-cooled reactor,and molten salt reactor.Finally,future development trends of DFT application in the corrosion of reactor alloy materials are prospected.

关 键 词：反应堆合金材料 腐蚀模拟 密度泛函理论 第一性原理 

分 类 号：TL341[核科学技术—核技术及应用] TL343