Diego Tozini , Mariano Forti , Pablo Gargano , P.R. Alonso , G.H. Rubiolo
{"title":"Charge Difference Calculation in Fe/Fe3O4 Interfaces from DFT Results","authors":"Diego Tozini , Mariano Forti , Pablo Gargano , P.R. Alonso , G.H. Rubiolo","doi":"10.1016/j.mspro.2015.05.037","DOIUrl":null,"url":null,"abstract":"<div><p>In industrial applications, the mechanical stability of surface oxides formed from metal alloys is a key concern in the determination of component susceptibility to different deterioration mechanisms. In particular, the Fe/Fe<sub>3</sub>O<sub>4</sub> system that is treated in this work is of great interest for many applications. A complete description of the chemical bonds between the metal substrate and the surface oxide may provide vital information. Charge density of the metal/oxide interface is obtained from DFT calculations, as well as for the free surfaces involved. A homemade computer program was implemented to calculate charge redistribution between the constituting surfaces and iron / magnetite interfaces. This analysis makes it possible to identify the interaction between surface iron as the key to understand interfacial adhesion. These results correlate to previous adhesion studies.</p></div>","PeriodicalId":101041,"journal":{"name":"Procedia Materials Science","volume":"9 ","pages":"Pages 612-618"},"PeriodicalIF":0.0000,"publicationDate":"2015-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.mspro.2015.05.037","citationCount":"10","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Procedia Materials Science","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2211812815002217","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 10
Abstract
In industrial applications, the mechanical stability of surface oxides formed from metal alloys is a key concern in the determination of component susceptibility to different deterioration mechanisms. In particular, the Fe/Fe3O4 system that is treated in this work is of great interest for many applications. A complete description of the chemical bonds between the metal substrate and the surface oxide may provide vital information. Charge density of the metal/oxide interface is obtained from DFT calculations, as well as for the free surfaces involved. A homemade computer program was implemented to calculate charge redistribution between the constituting surfaces and iron / magnetite interfaces. This analysis makes it possible to identify the interaction between surface iron as the key to understand interfacial adhesion. These results correlate to previous adhesion studies.
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