First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments

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	First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments
	Ma, Hui ; Chen, Xing-Qiu ; Li, Ronghan ; Wang, Shoulong ; Dong, Junhua ; Ice, Wei
刊名	ACTA MATERIALIA
	2017-05-15
卷号	130 页码:137-146
关键词	Corrosion Modeling First-principles calculations Mg-based alloys
ISSN号	1359-6454
通讯作者	Chen, XQ ; Dong, JH (reprint author), Chinese Acad Sci, Univ Sci & Technol China, Shenyang Natl Lab Mat Sci & Environm Corros Ctr, Inst Met Res,Sch Mat Sci & Engn, Shenyang 110016, Peoples R China.
中文摘要	There have been extensive experimental observations of the anisotropic corrosion behavior of metals and alloys, and their mechanisms were assumed to be correlated with the so-called surface energy or the work function. However, to date, a specified mechanism or theory to interpret anisotropic corrosion behavior remains unclear. Here, we determine the anisotropic anodic dissolution of metals and alloys in corrosive environments by developing a formula to specify the relationship between the electrode potential (U) and the current density (I) by considering the basic parameters of our defined surface energy density (E-surf / p) and the work function (phi). Therefore, we build an ab initio model to evaluate the anisotropic anodic dissolution behavior of metals and alloys using the inputs obtained within density functional theory. This theory is further validated in the case of variations in the crystallographic planes of Mg. Moreover, some selected alloying additions such as Ga, Cd, Hg, In, As, and Cr are theoretically elucidated to effectively reduce the anodic dissolution rates of the Mg matrix to some extent, in close agreement with available experimental observations. This model is capable of predicting the anisotropic anodic dissolution behavior, providing a promising perspective for designing better corrosion -resistant alloys. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
学科主题	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
收录类别	SCI
资助信息	National Natural Science Foundation of China [51474202, 51671193]; Science Challenging Project [TZ2016004]; "Hundred Talented Project" of the Chinese Academy of Sciences
语种	英语
公开日期	2017-08-17
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78134]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	Ma, Hui,Chen, Xing-Qiu,Li, Ronghan,et al. First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments[J]. ACTA MATERIALIA,2017,130:137-146.
APA	Ma, Hui,Chen, Xing-Qiu,Li, Ronghan,Wang, Shoulong,Dong, Junhua,&Ice, Wei.(2017).First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments.ACTA MATERIALIA,130,137-146.
MLA	Ma, Hui,et al."First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments".ACTA MATERIALIA 130(2017):137-146.