Improved defect analysis based on atomic connectivity in polycrystalline materials.
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| Title: | Improved defect analysis based on atomic connectivity in polycrystalline materials. |
|---|---|
| Authors: | Shin, Younggak1 (AUTHOR), Moul, Vichhika2 (AUTHOR), Kang, Keonwook1 (AUTHOR) kwkang75@yonsei.ac.kr, Lee, Byeongchan2 (AUTHOR) airbc@khu.ac.kr |
| Source: | Nanotechnology. 2026, Vol. 37 Issue 19, p1-13. 13p. |
| Subjects: | Polycrystals, Crystal defects, Atomic collisions, Molecular dynamics, Deterioration of materials, Materials analysis, Microstructure |
| Abstract: | Every physical system is designed on microstructure-property relationships of materials for optimal performance, but the performance inevitably declines due to material degradation. Understanding a long-term microstructural evolution is important to ensure safe operation, and understanding defect generation in high-temperature or high-energy applications is invaluable as the material degradation process is rapid and the consequences can be fatal. Nevertheless, reliable identification and classification of lattice defects in atomistic simulations for polycrystals remain a long-standing challenge. The fundamental problem with conventional methods, such as the Wigner–Seitz cell method, is that point defects are identified not by actual lattice points but by initial atomic positions. Consequently, the defect analysis from existing methods is valid only when the initial atomic arrangement is the perfect lattice structure. In this study, we introduce two new defect analysis techniques based on the local atomic connectivity to classify and quantify point defects. Both methods capture the correct defect-production trend in collision-cascade simulations that is otherwise not captured by the existing methods. These scalable approaches provide robust, accurate defect classification for polycrystalline materials, which are inherently defective. [ABSTRACT FROM AUTHOR] |
| Copyright of Nanotechnology is the property of IOP Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 193624285 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Improved defect analysis based on atomic connectivity in polycrystalline materials. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Shin%2C+Younggak%22">Shin, Younggak</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Moul%2C+Vichhika%22">Moul, Vichhika</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kang%2C+Keonwook%22">Kang, Keonwook</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> kwkang75@yonsei.ac.kr</i><br /><searchLink fieldCode="AR" term="%22Lee%2C+Byeongchan%22">Lee, Byeongchan</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> airbc@khu.ac.kr</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Nanotechnology%22">Nanotechnology</searchLink>. 2026, Vol. 37 Issue 19, p1-13. 13p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Polycrystals%22">Polycrystals</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+defects%22">Crystal defects</searchLink><br /><searchLink fieldCode="DE" term="%22Atomic+collisions%22">Atomic collisions</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Deterioration+of+materials%22">Deterioration of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Materials+analysis%22">Materials analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Microstructure%22">Microstructure</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Every physical system is designed on microstructure-property relationships of materials for optimal performance, but the performance inevitably declines due to material degradation. Understanding a long-term microstructural evolution is important to ensure safe operation, and understanding defect generation in high-temperature or high-energy applications is invaluable as the material degradation process is rapid and the consequences can be fatal. Nevertheless, reliable identification and classification of lattice defects in atomistic simulations for polycrystals remain a long-standing challenge. The fundamental problem with conventional methods, such as the Wigner–Seitz cell method, is that point defects are identified not by actual lattice points but by initial atomic positions. Consequently, the defect analysis from existing methods is valid only when the initial atomic arrangement is the perfect lattice structure. In this study, we introduce two new defect analysis techniques based on the local atomic connectivity to classify and quantify point defects. Both methods capture the correct defect-production trend in collision-cascade simulations that is otherwise not captured by the existing methods. These scalable approaches provide robust, accurate defect classification for polycrystalline materials, which are inherently defective. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Nanotechnology is the property of IOP Publishing and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1088/1361-6528/ae645b Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 13 StartPage: 1 Subjects: – SubjectFull: Polycrystals Type: general – SubjectFull: Crystal defects Type: general – SubjectFull: Atomic collisions Type: general – SubjectFull: Molecular dynamics Type: general – SubjectFull: Deterioration of materials Type: general – SubjectFull: Materials analysis Type: general – SubjectFull: Microstructure Type: general Titles: – TitleFull: Improved defect analysis based on atomic connectivity in polycrystalline materials. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Shin, Younggak – PersonEntity: Name: NameFull: Moul, Vichhika – PersonEntity: Name: NameFull: Kang, Keonwook – PersonEntity: Name: NameFull: Lee, Byeongchan IsPartOfRelationships: – BibEntity: Dates: – D: 15 M: 05 Text: 2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 09574484 Numbering: – Type: volume Value: 37 – Type: issue Value: 19 Titles: – TitleFull: Nanotechnology Type: main |
| ResultId | 1 |
