I. I. Sukhanov, A. Yu. Nikonov, I. A. Ditenberg, A. I. Dmitriev
{"title":"Theoretical Study of Vortex-Like Atomic Structures within a Continuum Framework","authors":"I. I. Sukhanov, A. Yu. Nikonov, I. A. Ditenberg, A. I. Dmitriev","doi":"10.1134/s1029959924030068","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>A computational approach is proposed for assessing the oriented curvature of vortex-like atomic structures using regression analysis by component-wise search for regressors. The studied discrete vector fields of atomic displacements of such structural states are obtained based on the results of molecular dynamics simulations of a defect-free deformed crystallite. Within the given approach, a continuous representation of the desired discrete vector field is obtained. The redistribution of the free volume and lattice reorientation are analyzed. It is found that the value of oriented curvature outside specific regions (vortex centers and regions of compensated atomic displacements) is about |<i>K</i>| ≈ 0.286 nm<sup>–1</sup>. The relationship is shown between the vortex-like structures and model concepts of a continuous disclination-type defect.</p>","PeriodicalId":726,"journal":{"name":"Physical Mesomechanics","volume":null,"pages":null},"PeriodicalIF":1.8000,"publicationDate":"2024-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Mesomechanics","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1134/s1029959924030068","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, CHARACTERIZATION & TESTING","Score":null,"Total":0}
引用次数: 0
Abstract
A computational approach is proposed for assessing the oriented curvature of vortex-like atomic structures using regression analysis by component-wise search for regressors. The studied discrete vector fields of atomic displacements of such structural states are obtained based on the results of molecular dynamics simulations of a defect-free deformed crystallite. Within the given approach, a continuous representation of the desired discrete vector field is obtained. The redistribution of the free volume and lattice reorientation are analyzed. It is found that the value of oriented curvature outside specific regions (vortex centers and regions of compensated atomic displacements) is about |K| ≈ 0.286 nm–1. The relationship is shown between the vortex-like structures and model concepts of a continuous disclination-type defect.
期刊介绍：
The journal provides an international medium for the publication of theoretical and experimental studies and reviews related in the physical mesomechanics and also solid-state physics, mechanics, materials science, geodynamics, non-destructive testing and in a large number of other fields where the physical mesomechanics may be used extensively. Papers dealing with the processing, characterization, structure and physical properties and computational aspects of the mesomechanics of heterogeneous media, fracture mesomechanics, physical mesomechanics of materials, mesomechanics applications for geodynamics and tectonics, mesomechanics of smart materials and materials for electronics, non-destructive testing are viewed as suitable for publication.
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号
