反应堆合金材料腐蚀的分子动力学模拟研究进展  

Current progress of molecular dynamics simulation study on the corrosion of reactor alloy materials

作　　者：张瀚资 张宝亮 沈传凯 涂蒙河 龙斌[1] 王辉[1] ZHANG Hanzi;ZHANG Baoliang;SHEN Chuankai;TU Menghe;LONG Bin;WANG Hui(China Institute of Atomic Energy,Beijing 102413,China)

机构地区：[1]中国原子能科学研究院,北京102413

出　　处：《核技术》2024年第11期1-15,共15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,No.248201)资助。

摘　　要：反应堆合金材料的腐蚀问题直接关系到反应堆的服役安全与寿命,一直以来都受到极大关注与广泛研究。但是仅依靠实验不足以明确其腐蚀机理,也难以高精度地预测其腐蚀行为。随着计算材料学的发展,模拟计算已经成为反应堆合金材料腐蚀研究的新手段。分子动力学方法可处理数万到数十万原子数量的尺度,适用于模拟多种材料的各种表面、界面行为,因此,近些年在反应堆合金材料腐蚀机理研究领域有了一定应用。本文首先回顾了分子动力学模拟方法,包括经典分子动力学方法、半经验分子动力学方法以及基于机器学习的分子动力学模拟。然后综述了反应堆合金材料腐蚀的分子动力学模拟研究方面的进展情况:一是适用于腐蚀模拟计算的分子动力学方法及势函数,主要包括反应力场、紧束缚量子化学力场和机器学习力场等;二是使用分子动力学方法研究水冷堆、液态金属冷却堆以及其他环境下反应堆合金材料的腐蚀研究现状介绍,包括晶界元素偏析、固液界面吸附和应力腐蚀开裂等腐蚀行为。The corrosion of reactor alloy materials is directly related to the safety and lifetime of the reactor and has been extensively researched.However,experiments alone are insufficient to clarify the corrosion mechanism and predicting the corrosion behavior with high accuracy is also difficult.With the development of computational materials science,simulation has become a new tool in reactor alloy material corrosion research.Molecular dynamics methods can handle tens to hundreds of thousands of atomic scales,hence are suitable for simulating various surface and interfacial behaviors of many materials.Numerous applications in the field of reactor alloy material corrosion mechanism research have been conducted using molecular dynamics(MD)simulation in recent years.This review first introduces MD simulation methods,including classical MD methods,semi-empirical MD methods,and machine learning based MD simulations.Then,the research progress the MD simulation on corrosion of reactor alloy materials is described from aspects of MD methods applicable to corrosion simulation calculations,particularly reaction force fields,tight-binding quantum-chemical force fields,and machine-learning force fields;and the current status of corrosion research using MD methods to study the materials used in water-cooled reactors,liquid-metalcooled reactors,and other environments,such as grain boundary element segregation,solid–liquid interface adsorption,and stress corrosion cracking.Finally,a summary and outlook are made on the prospective of MD simulation applied to the corrosion of reactor alloy materials.

关 键 词：反应堆合金材料 腐蚀模拟 分子动力学 相互作用势 腐蚀行为 

分 类 号：TL341[核科学技术—核技术及应用]