Temperature effects on the impurity segregation in diluted metallic alloys

D. G. Teixeira, A. C. de Castro Barbosa
{"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.

Abstract Image

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
温度对稀释金属合金中杂质偏析的影响
稀释过渡金属双金属合金中的杂质偏析是许多相关领域的研究课题,仍然值得深入了解。本研究针对单一置换金属杂质的情况,使用紧密结合模型对偏析进行了研究,并分析了偏析能。在一个简单的立方晶格上,考虑了从 (001) 顶面到其下若干平面的不同杂质位置。在每个位置只有一个轨道的情况下,杂质电势的确定是为了通过弗里德尔和法则来满足电荷中性。尤其是,我们的注意力将主要集中在位于表面和块体的置换杂质上。温度效应是通过索默菲尔德展开(Sommerfeld Expansion)来考虑的。我们指出了对分离能的有趣影响,如表面本身对电子状态的量子干涉。得到的偏析能曲线趋势与表面浓度实验数据十分吻合。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
自引率
11.50%
发文量
352
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.
期刊最新文献
Two efficient nonlinear conjugate gradient methods for Riemannian manifolds A new algorithm for approximating solutions of the common variational inclusion On some extension of Traub–Steffensen type methods in Banach spaces Neighbourhood and competition graphs under fuzzy incidence graph and its application Chebyshev polynomial derivative-based spectral tau approach for solving high-order differential equations
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1