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Publisher DOI: 10.1038/s41598-020-71694-4
Title: A first-principles analysis of the charge transfer in magnesium corrosion
Language: English
Authors: Würger, Tim 
Feiler, Christian 
Vonbun-Feldbauer, Gregor  
Zheludkevich, Mikhail L. 
Meißner, Robert  
Keywords: Computational chemistry;Corrosion;density functional theory;Electrochemistry;Materials chemistry
Issue Date: 14-Sep-2020
Source: Scientific Reports 1 (10): 15006 (2020-12-01)
Journal: Scientific reports 
Abstract (english): 
Magnesium is the lightest structural engineering material and bears high potential to manufacture automotive components, medical implants and energy storage systems. However, the practical use of untreated magnesium alloys is restricted as they are prone to corrosion. An essential prerequisite for the control or prevention of the degradation process is a deeper understanding of the underlying corrosion mechanisms. Prior investigations of the formation of gaseous hydrogen during the corrosion of magnesium indicated that the predominant mechanism for this process follows the Volmer–Heyrovský rather than the previously assumed Volmer–Tafel pathway. However, the energetic and electronic states of both reaction paths as well as the charge state of dissolved magnesium have not been fully unraveled yet. In this study, density functional theory calculations were employed to determine these parameters for the Volmer, Tafel and Heyrovský steps to gain a comprehensive understanding of the major corrosion mechanisms responsible for the degradation of magnesium.
DOI: 10.15480/882.2922
ISSN: 2045-2322
Institute: Molekulardynamische Simulation weicher Materie M-EXK2 
Keramische Hochleistungswerkstoffe M-9 
Document Type: Article
Project: GRK 2462: Teilprojekt A5 Infusion amorpher/hierarchischer Kohlenstoffe 
SFB 986: Teilprojekt A4 - Ab-initio basierende Modellierung und Beeinflussung der mechanischen Eigenschaften von Hybridgrenzflächen 
GRK 2462: Teilprojekt B1 Selbstdiffusion und Transport von molekularen Flüssigkeiten in granularen Packungen aus mesoporösen Silikat- und Aerogel-Pulvern 
Publikationsfonds 2020 
License: CC BY 4.0 (Attribution) CC BY 4.0 (Attribution)
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