{"title":"Initial oxidation behavior of AlCrMoNbTi high-entropy alloys studied by DFT calculations and experiments","authors":"","doi":"10.1016/j.intermet.2024.108549","DOIUrl":null,"url":null,"abstract":"<div><div>AlCrMoNbTi high entropy alloy (HEA) has the potential to be an excellent oxidation-resistant refractory high entropy alloy (RHEA) but has been limited by an undesirable oxide layer structure. In this work, the initial oxidation behavior of AlCrMoNbTi HEA was investigated by a combination of experiments and DFT calculations. The results indicate that O atoms tend to occupy the adsorption sites containing Ti atoms. Consequently, Ti atoms are more prone to combine with O atoms, resulting in the formation of compounds, which impedes the formation of protective oxides, such as Al<sub>2</sub>O<sub>3</sub> and Cr<sub>2</sub>O<sub>3</sub>. Meanwhile, calculations indicate that Cr atoms can form stable Cr-O bonds in a Ti-rich environment, which can be exploited to improve oxidation resistance by modifying the Cr-rich oxide layer.</div></div>","PeriodicalId":331,"journal":{"name":"Intermetallics","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Intermetallics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0966979524003686","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
AlCrMoNbTi high entropy alloy (HEA) has the potential to be an excellent oxidation-resistant refractory high entropy alloy (RHEA) but has been limited by an undesirable oxide layer structure. In this work, the initial oxidation behavior of AlCrMoNbTi HEA was investigated by a combination of experiments and DFT calculations. The results indicate that O atoms tend to occupy the adsorption sites containing Ti atoms. Consequently, Ti atoms are more prone to combine with O atoms, resulting in the formation of compounds, which impedes the formation of protective oxides, such as Al2O3 and Cr2O3. Meanwhile, calculations indicate that Cr atoms can form stable Cr-O bonds in a Ti-rich environment, which can be exploited to improve oxidation resistance by modifying the Cr-rich oxide layer.
期刊介绍：
This journal is a platform for publishing innovative research and overviews for advancing our understanding of the structure, property, and functionality of complex metallic alloys, including intermetallics, metallic glasses, and high entropy alloys.
The journal reports the science and engineering of metallic materials in the following aspects:
Theories and experiments which address the relationship between property and structure in all length scales.
Physical modeling and numerical simulations which provide a comprehensive understanding of experimental observations.
Stimulated methodologies to characterize the structure and chemistry of materials that correlate the properties.
Technological applications resulting from the understanding of property-structure relationship in materials.
Novel and cutting-edge results warranting rapid communication.
The journal also publishes special issues on selected topics and overviews by invitation only.
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