用ReaxFF分子动力学模拟纯水和含氯水溶液中铁表面的腐蚀和氧化

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2025-04-10 DOI:10.1016/j.matlet.2025.138546

Yiqing Chen , Xiaoqian Fu , Zhanming Cheng , Guang Yang , Bin Zhong , Fangfang Ai , Hongyu San , Yucheng Ji , Chaofang Dong

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引用次数: 0

摘要

采用Fe/H2O/Cl反应力场分子动力学模拟研究了表面氧化和腐蚀的瞬态过程。在300 K下，发现（100）和（111）发生了明显的氧化，而（110）保持稳定。从径向分布函数看，Fe氧化膜主要由Fe2O3组成，中间层类似Fe3O4，内层类似FeO。Cl参与反应后，Fe（110）发生了明显的氧化，Cl没有进入Fe基体，反而加速了O的渗透。

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Corrosion and oxidation on iron surfaces in pure water and Cl- containing water solution with ReaxFF molecular dynamic simulations

Fe/H₂O/Cl reaction force field molecular dynamics simulations were employed to study the transient processes of surficial oxidation and corrosion. Under 300 K, it was found that significant oxidation occurred on the (100) and (111), while the (110) remained stable. Based on the radial distribution functions, Fe oxide film primarily consisted of Fe₂O₃, with intermediate layers resembling Fe₃O₄ and inner layers similar to FeO. After Cl participated in the reaction, the Fe (110) underwent significant oxidation, Cl did not enter the Fe matrix, but accelerated the O penetration.

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来源期刊

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive