1. First-principles modeling of anisotropic anodic dissolution of metals and alloys in corrosive environments
- Author
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Xing-Qiu Chen, Wei Ke, S. T. Wang, Junhua Dong, Hui Ma, and Ronghan Li
- Subjects
Materials science ,Polymers and Plastics ,Metallurgy ,Metals and Alloys ,Ab initio ,Thermodynamics ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Surface energy ,0104 chemical sciences ,Electronic, Optical and Magnetic Materials ,Corrosion ,Condensed Matter::Materials Science ,Ceramics and Composites ,Work function ,Density functional theory ,Physics::Chemical Physics ,0210 nano-technology ,Anisotropy ,Current density ,Electrode potential - Abstract
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 s u r f / ρ ) and the work function ( Φ ). 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.
- Published
- 2017
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