The anodic dissolution kinetics of Mg alloys in water based on ab initio molecular dynamics simulations

Author:

Yan Jieqiong1,Xu Xinchen2,Shi Gaoning1,Wang Yaowei3,Guan Chaohong1,Chen Yuyang2,Yang Yao2ORCID,Ying Tao2,Zhu Hong12ORCID,Tang Qingli4,Zeng Xiaoqin2

Affiliation:

1. University of Michigan – Shanghai Jiao Tong University Joint Institute Shanghai Jiao Tong University Shanghai China

2. State Key Laboratory of Metal Matrix Composites Shanghai Jiao Tong University Shanghai China

3. Shenyang Aircraft Industry Co., Ltd. Technology Research Institute Shenyang China

4. Shanghai Advanced Research Institute Chinese Academy of Sciences Shanghai China

Abstract

AbstractThe corrosion susceptibility of magnesium (Mg) alloys presents a significant challenge for their broad application. Although there have been extensive experimental and theoretical investigations, the corrosion mechanisms of Mg alloys are still unclear, especially the anodic dissolution process. Here, a thorough theoretical investigation based on ab initio molecular dynamics and metadynamics simulations has been conducted to clarify the underlying corrosion mechanism of Mg anode and propose effective strategies for enhancing corrosion resistance. Through comprehensive analyses of interfacial structures and equilibrium potentials for Mg(0001)/H2O interface models with different water thicknesses, the Mg(0001)/72 H2O model is identified to be reasonable with −2.17 V vs. standard hydrogen electrode equilibrium potential. In addition, utilizing metadynamics, the free energy barrier for Mg dissolution is calculated to be 0.835 eV, enabling the theoretical determination of anodic polarization curves for pure Mg that aligns well with experimental data. Based on the Mg(0001)/72 H2O model, we further explore the effects of various alloying elements on anodic corrosion resistance, among which Al and Mn alloying elements are found to enhance corrosion resistance of Mg. This study provides valuable atomic‐scale insights into the corrosion mechanism of magnesium alloys, offering theoretical guidance for developing novel corrosion‐resistant Mg alloys.

Publisher

Wiley

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. The corrosion performance for ultrafine WC-12Co processed by heat treatments in different pH solutions;International Journal of Refractory Metals and Hard Materials;2024-12

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