{"title":"Effect of oxidation on the thermal expansion of a refractory multicomponent alloy","authors":"Eric Osei-Agyemang, G. Balasubramanian","doi":"10.1080/09500839.2021.1881641","DOIUrl":null,"url":null,"abstract":"ABSTRACT We employ first-principles calculations to examine the role of oxidation on the thermal expansion behaviour of a refractory multicomponent alloy. Our results reveal that the linear expansion and the coefficient of volumetric expansion over a range of temperatures have higher values for the oxidised alloy than the pure material. The enhanced expansion for the oxidised alloy is attributed to significant changes in the lattice parameter of the alloy upon surface oxidation. During oxidation, the diffusion of oxygen atoms to the subsurface layer of the alloy after complete surface coverage produces a displacement of the constituent elements that form metal oxides. This depletion creates vacancy sites in the lattice for enabling enhanced expansivity in the oxidised structure relative to the pure refractory alloy.","PeriodicalId":19860,"journal":{"name":"Philosophical Magazine Letters","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2021-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/09500839.2021.1881641","citationCount":"4","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Philosophical Magazine Letters","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1080/09500839.2021.1881641","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 4
Abstract
ABSTRACT We employ first-principles calculations to examine the role of oxidation on the thermal expansion behaviour of a refractory multicomponent alloy. Our results reveal that the linear expansion and the coefficient of volumetric expansion over a range of temperatures have higher values for the oxidised alloy than the pure material. The enhanced expansion for the oxidised alloy is attributed to significant changes in the lattice parameter of the alloy upon surface oxidation. During oxidation, the diffusion of oxygen atoms to the subsurface layer of the alloy after complete surface coverage produces a displacement of the constituent elements that form metal oxides. This depletion creates vacancy sites in the lattice for enabling enhanced expansivity in the oxidised structure relative to the pure refractory alloy.
期刊介绍：
Philosophical Magazine Letters is the rapid communications part of the highly respected Philosophical Magazine, which was first published in 1798. Its Editors consider for publication short and timely contributions in the field of condensed matter describing original results, theories and concepts relating to the structure and properties of crystalline materials, ceramics, polymers, glasses, amorphous films, composites and soft matter. Articles emphasizing experimental, theoretical and modelling studies on solids, especially those that interpret behaviour on a microscopic, atomic or electronic scale, are particularly appropriate.
Manuscripts are considered on the strict condition that they have been submitted only to Philosophical Magazine Letters , that they have not been published already, and that they are not under consideration for publication elsewhere.
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