{"title":"Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study.","authors":"Farhan Khalid, Meifeng Li, Jing Liu, Hao Zhang","doi":"10.1002/cphc.202400885","DOIUrl":null,"url":null,"abstract":"<p><p>Despite tremendous efforts to understand interstitial diffusion in bulk alloys, a clear understanding of the principal elemental effect on surface interstitial diffusion is still lacking. In this study, a first-principles approach is employed to study oxygen interstitial diffusion in FeCrNi medium entropy alloy (MEA) based on principal element content at various subsurface sites. Oxygen adsorption energy on surfaces, solution energy at interstitial sites, and activation energy for oxygen permeation are calculated. The adsorption energy for oxygen cohesion to all investigated surfaces was lowest for the sites containing Cr, suggesting a positive effect of Cr in producing a chromium oxide scale. In addition, we have calculated the contribution of the principal element to the stability of the interstitial sites and the activation energy to diffuse between them. This work provides insights into the formation of chromium scaling based on oxygen adsorption and permeation, with potential implications in the design of oxidation-resistant surfaces for high-temperature applications.</p>","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202400885"},"PeriodicalIF":2.3000,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemphyschem","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/cphc.202400885","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
Despite tremendous efforts to understand interstitial diffusion in bulk alloys, a clear understanding of the principal elemental effect on surface interstitial diffusion is still lacking. In this study, a first-principles approach is employed to study oxygen interstitial diffusion in FeCrNi medium entropy alloy (MEA) based on principal element content at various subsurface sites. Oxygen adsorption energy on surfaces, solution energy at interstitial sites, and activation energy for oxygen permeation are calculated. The adsorption energy for oxygen cohesion to all investigated surfaces was lowest for the sites containing Cr, suggesting a positive effect of Cr in producing a chromium oxide scale. In addition, we have calculated the contribution of the principal element to the stability of the interstitial sites and the activation energy to diffuse between them. This work provides insights into the formation of chromium scaling based on oxygen adsorption and permeation, with potential implications in the design of oxidation-resistant surfaces for high-temperature applications.
期刊介绍：
ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies.
ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.
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