{"title":"Interatomic Interaction at the Al–TiC Interface","authors":"V. V. Reshetnyak, A. V. Aborkin, A. V. Filippov","doi":"10.1134/s1063776123120129","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>The interaction of a titanium carbide nanoparticle with aluminum (100), (110), and (111) substrates is investigated within the density functional theory. The nanoparticle–substrate interaction energies are determined; the electron density distribution and the electron localization function between aluminum, titanium, and carbon atoms are analyzed. It has been established that the atoms in the upper layers of the aluminum (100) and (110) substrates are significantly displaced relative to their initial positions as a result of the interaction with the nanoparticle, whereas a minor displacement of atoms is typical for the (111) substrate. The interaction between aluminum and carbon atoms at the Al–TiC interface is due to the formation of covalent Al–C chemical bonds. The aluminum atoms forming carbide bonds do not form chemical bonds with titanium atoms. The aluminum atoms that are adjacent to the titanium atoms and are not involved in the formation of carbide bonds form metallic Al–Ti bonds.</p>","PeriodicalId":629,"journal":{"name":"Journal of Experimental and Theoretical Physics","volume":null,"pages":null},"PeriodicalIF":1.0000,"publicationDate":"2024-01-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Experimental and Theoretical Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1134/s1063776123120129","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The interaction of a titanium carbide nanoparticle with aluminum (100), (110), and (111) substrates is investigated within the density functional theory. The nanoparticle–substrate interaction energies are determined; the electron density distribution and the electron localization function between aluminum, titanium, and carbon atoms are analyzed. It has been established that the atoms in the upper layers of the aluminum (100) and (110) substrates are significantly displaced relative to their initial positions as a result of the interaction with the nanoparticle, whereas a minor displacement of atoms is typical for the (111) substrate. The interaction between aluminum and carbon atoms at the Al–TiC interface is due to the formation of covalent Al–C chemical bonds. The aluminum atoms forming carbide bonds do not form chemical bonds with titanium atoms. The aluminum atoms that are adjacent to the titanium atoms and are not involved in the formation of carbide bonds form metallic Al–Ti bonds.
期刊介绍：
Journal of Experimental and Theoretical Physics is one of the most influential physics research journals. Originally based on Russia, this international journal now welcomes manuscripts from all countries in the English or Russian language. It publishes original papers on fundamental theoretical and experimental research in all fields of physics: from solids and liquids to elementary particles and astrophysics.
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