Stress and temperature effects on corrosion behavior of BCC iron in liquid lead-bismuth eutectic: molecular dynamics and first-principles study

IF 3.8 2区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Vacuum Pub Date : 2025-05-27 DOI:10.1016/j.vacuum.2025.114454

Liming Chen , Jintao Zhang , Bingsheng Li

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Abstract

In nuclear reactors, the stress in structural materials significantly affects their performance and structural integrity under high temperatures, corrosive coolants, and irradiation environments. In this work, we employed molecular dynamics simulations to investigate the dissolution corrosion behavior of stressed body-centered cubic iron (BCC-Fe) bulk in contact with liquid lead-bismuth eutectic (LBE) at high temperatures (623–973 K) under one atmospheric pressure. Additionally, we analyzed the stress corrosion mechanism in detail, based on the adsorption energy, substitution energy, escape energy, and surface energy calculated from first-principles calculations and Embedded Atom Method (EAM) potential. At 973 K, the surface energy of the BCC-Fe bulk is −0.2 J/m² at 10 % strain, compared to 1.52 J/m² without stress. It has been shown that stress significantly reduces the surface energy. Furthermore, stress accelerates the penetration of liquid LBE into BCC-Fe bulk, thereby exacerbating its dissolution corrosion. These findings provide new insights into the mechanisms of stress corrosion and offer valuable guidance for experimental research in nuclear reactors.

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应力和温度对液态铅铋共晶中BCC铁腐蚀行为的影响：分子动力学和第一性原理研究

在核反应堆中，在高温、腐蚀性冷却剂和辐照环境下，结构材料中的应力会显著影响其性能和结构完整性。在这项工作中，我们采用分子动力学模拟研究了应力体心立方铁（BCC-Fe）体在高温（623-973 K）下与液态铅铋共晶（LBE）接触时的溶解腐蚀行为。基于第一性原理计算得到的吸附能、替代能、逃逸能、表面能和嵌入原子法（Embedded Atom Method， EAM）电位，详细分析了应力腐蚀机理。在973 K时，BCC-Fe块体在10%应变下的表面能为- 0.2 J/m2，而无应力时为1.52 J/m2。研究表明，应力显著降低了表面能。此外，应力加速了液态LBE对BCC-Fe体的渗透，从而加剧了BCC-Fe体的溶解腐蚀。这些发现为研究应力腐蚀机理提供了新的思路，并为核反应堆的实验研究提供了有价值的指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Vacuum 工程技术-材料科学：综合

CiteScore

6.80

自引率

17.50%

发文量

审稿时长

34 days

期刊介绍： Vacuum is an international rapid publications journal with a focus on short communication. All papers are peer-reviewed, with the review process for short communication geared towards very fast turnaround times. The journal also published full research papers, thematic issues and selected papers from leading conferences. A report in Vacuum should represent a major advance in an area that involves a controlled environment at pressures of one atmosphere or below. The scope of the journal includes: 1. Vacuum; original developments in vacuum pumping and instrumentation, vacuum measurement, vacuum gas dynamics, gas-surface interactions, surface treatment for UHV applications and low outgassing, vacuum melting, sintering, and vacuum metrology. Technology and solutions for large-scale facilities (e.g., particle accelerators and fusion devices). New instrumentation ( e.g., detectors and electron microscopes). 2. Plasma science; advances in PVD, CVD, plasma-assisted CVD, ion sources, deposition processes and analysis. 3. Surface science; surface engineering, surface chemistry, surface analysis, crystal growth, ion-surface interactions and etching, nanometer-scale processing, surface modification. 4. Materials science; novel functional or structural materials. Metals, ceramics, and polymers. Experiments, simulations, and modelling for understanding structure-property relationships. Thin films and coatings. Nanostructures and ion implantation.