Title: Data science based mg corrosion engineering
Authors: Würger, Tim
Höche, Daniel  
Feiler, Christian
Musil, Félix
Feldbauer, Gregor B. V.
Lamaka, Sviatlana V.
Zheludkevich, Mikhail L.
Meißner, Robert H.
Affiliation: Technische Universität Hamburg
Technische Universität Hamburg
Technische Universität Hamburg
Technische Universität Hamburg
Language: en
Keywords: Universitätsbibliographie;Evaluation 2019
Issue Date: 2019
Publisher: Frontiers Media
Document Type: Article
Source: Enthalten in: Frontiers in Materials. - Lausanne : Frontiers Media, 2014. - Online-Ressource. - Vol. 6.2019, Article number 53, insgesamt 6 Seiten
Journal / Series / Working Paper (HSU): Frontiers in Materials 
Volume: 6
Pages: insgesamt 6
Publisher Place: Lausanne
Magnesium exhibits a high potential for a variety of applications in areas such as transport, energy and medicine. However, untreated magnesium alloys are prone to corrosion, restricting their practical application. Therefore, it is necessary to develop new approaches that can prevent or control corrosion and degradation processes in order to adapt to the specific needs of the application. One potential solution is using corrosion inhibitors which are capable of drastically reducing the degradation rate as a result of interactions with the metal surface or components of the corrosive medium. As the sheer number of potential dissolution modulators makes it impossible to obtain a detailed atomistic understanding of the inhibition mechanisms for each additive, other measures for inhibition prediction are required. For this purpose, a concept is presented that combines corrosion experiments, machine learning, data mining, density functional theory calculations and molecular dynamics to estimate corrosion inhibition properties of still untested molecules. Concomitantly, this approach will provide a deeper understanding of the fundamental mechanisms behind the prevention of corrosion events in magnesium-based materials and enables more accurate continuum corrosion simulations. The presented concept facilitates the search for molecules with a positive or negative effect on the inhibition efficiency and could thus significantly contribute to the better control of magnesium / electrolyte interface properties. 2019 Würger, Feiler, Musil, Feldbauer, Höche, Lamaka, Zheludkevich and Meißner.
Organization Units (connected with the publication): Computational Material Design 
URL: https://ub.hsu-hh.de/DB=1.8/XMLPRS=N/PPN?PPN=1669386376
DOI: 10.3389/fmats.2019.00053
Appears in Collections:2019

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