A. I. Dmitriev, A. Yu. Nikonov, A. S. Volobuev, A. R. Sugurov
{"title":"设计基于 TiAlTaSiN 涂层系统的数值模型","authors":"A. I. Dmitriev, A. Yu. Nikonov, A. S. Volobuev, A. R. Sugurov","doi":"10.1007/s11182-024-03265-3","DOIUrl":null,"url":null,"abstract":"<p>A molecular dynamics model of a five-component coating based on the TiAlTaSiN system is proposed. A superposition of interatomic potentials is chosen to describe the interaction between the atoms of the system. The superposition includes both the available interatomic potentials and those calculated on the basis of the electron density functional theory. A molecular dynamics simulation is used to analyze the resistance of the developed coating model to thermal and mechanical loading. The influence of the concentration of alloying inclusions and the crystallographic orientation of the grains of this multi-component coating with respect to the applied load on its strength and deformation properties is investigated. A qualitative agreement between the simulation results and the experimental data is demonstrated.</p>","PeriodicalId":770,"journal":{"name":"Russian Physics Journal","volume":"67 9","pages":"1434 - 1441"},"PeriodicalIF":0.4000,"publicationDate":"2024-09-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Designing a Numerical Model of TiAlTaSiN-Based Coating System\",\"authors\":\"A. I. Dmitriev, A. Yu. Nikonov, A. S. Volobuev, A. R. Sugurov\",\"doi\":\"10.1007/s11182-024-03265-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>A molecular dynamics model of a five-component coating based on the TiAlTaSiN system is proposed. A superposition of interatomic potentials is chosen to describe the interaction between the atoms of the system. The superposition includes both the available interatomic potentials and those calculated on the basis of the electron density functional theory. A molecular dynamics simulation is used to analyze the resistance of the developed coating model to thermal and mechanical loading. The influence of the concentration of alloying inclusions and the crystallographic orientation of the grains of this multi-component coating with respect to the applied load on its strength and deformation properties is investigated. A qualitative agreement between the simulation results and the experimental data is demonstrated.</p>\",\"PeriodicalId\":770,\"journal\":{\"name\":\"Russian Physics Journal\",\"volume\":\"67 9\",\"pages\":\"1434 - 1441\"},\"PeriodicalIF\":0.4000,\"publicationDate\":\"2024-09-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Physics Journal\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11182-024-03265-3\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Physics Journal","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.1007/s11182-024-03265-3","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
Designing a Numerical Model of TiAlTaSiN-Based Coating System
A molecular dynamics model of a five-component coating based on the TiAlTaSiN system is proposed. A superposition of interatomic potentials is chosen to describe the interaction between the atoms of the system. The superposition includes both the available interatomic potentials and those calculated on the basis of the electron density functional theory. A molecular dynamics simulation is used to analyze the resistance of the developed coating model to thermal and mechanical loading. The influence of the concentration of alloying inclusions and the crystallographic orientation of the grains of this multi-component coating with respect to the applied load on its strength and deformation properties is investigated. A qualitative agreement between the simulation results and the experimental data is demonstrated.
期刊介绍：
Russian Physics Journal covers the broad spectrum of specialized research in applied physics, with emphasis on work with practical applications in solid-state physics, optics, and magnetism. Particularly interesting results are reported in connection with: electroluminescence and crystal phospors; semiconductors; phase transformations in solids; superconductivity; properties of thin films; and magnetomechanical phenomena.
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