Water-aluminum reaction by MD simulations and its interpretation defect formation

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dc.authoridDispinar, Derya/0000-0001-9550-6933
dc.authoridTigli, Ahmet/0000-0001-7605-4222
dc.contributor.authorTigli, Ahmet
dc.contributor.authorDispinar, Derya
dc.date.accessioned2025-03-23T19:41:50Z
dc.date.available2025-03-23T19:41:50Z
dc.date.issued2023
dc.departmentSinop Üniversitesi
dc.description.abstractMany of the aluminum and its alloys are produced by casting methods. During casting, aluminum is heated to temperatures above melting point. In the liquid state, aluminum reacts with water vapor to form aluminum oxide on the surface and hydrogen is dissolved in the melt. These are the two most critical defects that deteriorate the properties of the cast part. Therefore, it is important to investigate the possible reactions of water vapor with liquid aluminum in order to understand the formation of these defects. In this work, Molecular Dynamic (MD) analysis was used to evaluate the reactions of water vapor with aluminum at various temperatures (300, 500, 700, 900 and 1100 K). It was found that when aluminum reacts with water vapor, aluminum oxide layers form on the surface of the aluminum block. In addition, mono and di-atomic hydrogen are released due to the reaction between aluminum and water. These free hydrogen atoms are distributed homogeneously and rapidly in the aluminum block and gap between two aluminum blocks.
dc.identifier.doi10.1016/j.commatsci.2023.112301
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.scopus2-s2.0-85162781813
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2023.112301
dc.identifier.urihttps://hdl.handle.net/11486/6659
dc.identifier.volume227
dc.identifier.wosWOS:001011581800001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectMolecular dynamic
dc.subjectAluminum
dc.subjectWater
dc.subjectOxide formation
dc.subjectReaxFF
dc.titleWater-aluminum reaction by MD simulations and its interpretation defect formation
dc.typeArticle

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