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

作　　者：Jieqiong Yan Xinchen Xu Gaoning Shi Yaowei Wang Chaohong Guan Yuyang Chen Yao Yang Tao Ying Hong Zhu Qingli Tang Xiaoqin Zeng 

机构地区：[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

出　　处：《Materials Genome Engineering Advances》2024年第2期83-91,共9页材料基因工程前沿（英文）

基　　金：supported by the National Key Research and Development Program of China(Nos.2020YFB1505901,2021YFB3501002);the National Natural Science Foundation of China(Grant No.22106103,General Program No.52072240);the Shanghai Science and Technology Committee(No.18511109300);the Science and Technology Commission of the CMC(2019JCJQZD27300).

摘　　要：The 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)/H_(2)O interface models with different water thicknesses,the Mg(0001)/72 H_(2)O model is identified to be reasonable with−2.17 V vs.standard hydrogen electrode equi-librium 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 H_(2)O 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.

关 键 词：AIMD CORROSION equilibrium potential Mg atom dissolution polarization curve 

分 类 号：TG146.22[一般工业技术—材料科学与工程]