铁在液态铅铋中团聚和扩散的分子动力学模拟*

doi:10.7523/j.ucas.2025.028

摘要/Abstract

摘要： 液态铅铋被视为第四代铅冷快堆的堆芯冷却剂,其与结构钢材的相容性问题是目前研究的重点之一。本文采用分子动力学方法,对铁原子在液态铅铋中的团聚过程和铁团簇的扩散行为进行了模拟,分析了体系温度、铁团簇尺寸和质量浓度对铁团簇之间聚合过程,以及铁团簇扩散行为的影响规律和微观机理。结果表明,铁原子在液态铅铋中会倾向于形成团簇,并且高温能够加快团聚过程。研究还发现在液态铅铋中铁团簇之间的聚合需要克服能垒,在473 K下半径为10 Å的两个铁团簇聚合需要克服的能垒约为2.14 eV,并且体系温度的升高和铁团簇尺寸的增大有利于铁团簇之间发生聚合。另外,通过计算可知,铁团簇的扩散系数随着其质量浓度的降低而增大,随着其尺寸的增大而减小,随着体系温度的升高而增大。铁团簇尺寸对扩散激活能的影响并不显著,半径为10 Å,12.5 Å和15 Å的铁团簇的扩散激活能分别为0.128 eV,0.140 eV和0.134 eV。

关键词: 分子动力学, 铁团簇, 液态铅铋, 扩散系数

Abstract: Liquid lead-bismuth is considered as the core coolant of the fourth-generation lead-cooled fast reactors, and its compatibility with structural steels is one of the focuses of current researches. In this paper, the aggregation process of iron atoms in liquid lead-bismuth and the diffusion behavior of iron clusters were simulated by using the molecular dynamics method. The influence laws and microscopic mechanisms of the temperature of the system, the size and mass concentration of iron clusters on the coalescence process between iron clusters and the diffusion behavior of iron clusters were analyzed. The results show that iron atoms tend to form clusters in liquid lead-bismuth and that high temperatures can accelerate the aggregation process. In addition, it is found that the coalescence between iron clusters in liquid lead-bismuth needs to overcome energy barriers, the energy barrier to be overcome for the coalescence of two iron clusters of radii 10 Å at 473 K is about 2.14 eV, and the increase of system temperature and the increase of iron clusters size are favorable for the occurrence of coalescence between iron clusters. Furthermore, the diffusion coefficients of iron clusters were calculated, and found to increase with the decrease of their mass concentration, decrease with the increase of their size, and increase with the increase of the temperature of the system. The effect of iron clusters size on the diffusion activation energies was not significant, and the diffusion activation energies of iron clusters with radii of 10 Å, 12.5 Å, and 15 Å were 0.128 eV, 0.140 eV, and 0.134 eV, respectively.

Key words: molecular dynamics, iron clusters, liquid lead-bismuth, diffusion coefficient

中图分类号:

O551.3

韩雪峰, 余新刚. 铁在液态铅铋中团聚和扩散的分子动力学模拟^*[J]. 中国科学院大学学报, DOI: 10.7523/j.ucas.2025.028.

HAN Xuefeng, YU Xingang. Molecular Dynamics Simulation of the Aggregation and Diffusion of Iron in Liquid Lead-Bismuth[J]. Journal of University of Chinese Academy of Sciences, DOI: 10.7523/j.ucas.2025.028.

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铁在液态铅铋中团聚和扩散的分子动力学模拟^*

Molecular Dynamics Simulation of the Aggregation and Diffusion of Iron in Liquid Lead-Bismuth

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