{"title":"Temperature effects on the impurity segregation in diluted metallic alloys","authors":"D. G. Teixeira, A. C. de Castro Barbosa","doi":"10.1007/s40314-024-02821-4","DOIUrl":null,"url":null,"abstract":"<p>The impurity segregation in diluted transition-metal bimetallic alloys is a subject of study in many fields of interest and still deserves more understanding. Using a tight-binding model for the case of a single substitutional metal impurity the segregation is investigated analysing the segregation energy. Different impurity positions are considered from the (001) top surface to a number of planes below it on a simple cubic lattice. With only one orbital per site, the impurity potentials are determined in order to satisfy charge neutrality through the Friedel sum rule. In particular, our attention will be mainly directed to the substitutional impurity located in the surface and in the bulk. Temperature effects are considered through the Sommerfeld Expansion. Interesting effects on the segregation energy are pointed out such as the appearance of a quantum interference on the electronic states due to the surface itself. The obtained trend of the segregation energy profile is in good agreement with the surface concentration experimental data.</p>","PeriodicalId":51278,"journal":{"name":"Computational and Applied Mathematics","volume":"97 1","pages":""},"PeriodicalIF":2.6000,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational and Applied Mathematics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1007/s40314-024-02821-4","RegionNum":3,"RegionCategory":"数学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The impurity segregation in diluted transition-metal bimetallic alloys is a subject of study in many fields of interest and still deserves more understanding. Using a tight-binding model for the case of a single substitutional metal impurity the segregation is investigated analysing the segregation energy. Different impurity positions are considered from the (001) top surface to a number of planes below it on a simple cubic lattice. With only one orbital per site, the impurity potentials are determined in order to satisfy charge neutrality through the Friedel sum rule. In particular, our attention will be mainly directed to the substitutional impurity located in the surface and in the bulk. Temperature effects are considered through the Sommerfeld Expansion. Interesting effects on the segregation energy are pointed out such as the appearance of a quantum interference on the electronic states due to the surface itself. The obtained trend of the segregation energy profile is in good agreement with the surface concentration experimental data.
期刊介绍:
Computational & Applied Mathematics began to be published in 1981. This journal was conceived as the main scientific publication of SBMAC (Brazilian Society of Computational and Applied Mathematics).
The objective of the journal is the publication of original research in Applied and Computational Mathematics, with interfaces in Physics, Engineering, Chemistry, Biology, Operations Research, Statistics, Social Sciences and Economy. The journal has the usual quality standards of scientific international journals and we aim high level of contributions in terms of originality, depth and relevance.