Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study.
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| Title: | Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study. |
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| Authors: | Besson, R.1 (AUTHOR) Remy.Besson@univ-lille.fr, Thuinet, L.1 (AUTHOR) |
| Source: | CALPHAD. Dec2024, Vol. 87, pN.PAG-N.PAG. 1p. |
| Subjects: | Ab-initio calculations, Composite materials, Aluminum alloys, Point defects, Complex compounds, Metallic composites |
| Abstract: | Intense researches on new kinds of materials, especially those with marked multi-principal-element character, currently give rise to all-intricate multiphase environments, for which reliably predicting structure and stability becomes extremely difficult to achieve with macroscopic phenomenological modellings. The purpose of this work is to demonstrate how this issue can be overcome by sticking down to the atomic scale, through ab initio-based thermodynamics within the Independent-Point-Defect Approximation (IPDA), which offers an efficient framework to investigate systems involving various chemistries and crystallographies. As a case study of significant intricacy, we consider ternary Al B Ti viewed as an approximant for Al-based alloys reinforced with TiB 2 particles and including AlB 2 and Al 3 Ti additional compounds. Firstly, our IPDA investigations reveal unexpected discrepancies among neighbouring metallic borides, and predict point defect structures at odds with earlier pictures commonly employed hitherto, which suggests that many complex compounds may suffer from inadequate phenomenological modellings. Furthermore, we show that far-reaching conclusions on phase stability can be drawn only if the scope of analysis is broadened up to encompass global multiphase IPDA-based thermodynamics, a task which constitutes the core and the methodological originality of this work. Our approach thus provides reliable arguments to interpret the occurrence of various kinds of poorly known compounds, as illustrated by the controversial behaviour of Al 3 Ti and AlB 2 in TiB 2 -reinforced Al-based composites. Finally, our work allows to conclude that the robust and handsome IPDA approach can be extended to highly intricate multiphase situations, e.g. to investigate other classes of multiphase multi-principal-element materials, which due to the presence of complex crystal structures can hardly be explored by alternative methods. [ABSTRACT FROM AUTHOR] |
| Copyright of CALPHAD is the property of Pergamon Press - An Imprint of Elsevier Science 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: 181440579 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Besson%2C+R%2E%22">Besson, R.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> Remy.Besson@univ-lille.fr</i><br /><searchLink fieldCode="AR" term="%22Thuinet%2C+L%2E%22">Thuinet, L.</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22CALPHAD%22">CALPHAD</searchLink>. Dec2024, Vol. 87, pN.PAG-N.PAG. 1p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Composite+materials%22">Composite materials</searchLink><br /><searchLink fieldCode="DE" term="%22Aluminum+alloys%22">Aluminum alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink><br /><searchLink fieldCode="DE" term="%22Complex+compounds%22">Complex compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Metallic+composites%22">Metallic composites</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Intense researches on new kinds of materials, especially those with marked multi-principal-element character, currently give rise to all-intricate multiphase environments, for which reliably predicting structure and stability becomes extremely difficult to achieve with macroscopic phenomenological modellings. The purpose of this work is to demonstrate how this issue can be overcome by sticking down to the atomic scale, through ab initio-based thermodynamics within the Independent-Point-Defect Approximation (IPDA), which offers an efficient framework to investigate systems involving various chemistries and crystallographies. As a case study of significant intricacy, we consider ternary Al B Ti viewed as an approximant for Al-based alloys reinforced with TiB 2 particles and including AlB 2 and Al 3 Ti additional compounds. Firstly, our IPDA investigations reveal unexpected discrepancies among neighbouring metallic borides, and predict point defect structures at odds with earlier pictures commonly employed hitherto, which suggests that many complex compounds may suffer from inadequate phenomenological modellings. Furthermore, we show that far-reaching conclusions on phase stability can be drawn only if the scope of analysis is broadened up to encompass global multiphase IPDA-based thermodynamics, a task which constitutes the core and the methodological originality of this work. Our approach thus provides reliable arguments to interpret the occurrence of various kinds of poorly known compounds, as illustrated by the controversial behaviour of Al 3 Ti and AlB 2 in TiB 2 -reinforced Al-based composites. Finally, our work allows to conclude that the robust and handsome IPDA approach can be extended to highly intricate multiphase situations, e.g. to investigate other classes of multiphase multi-principal-element materials, which due to the presence of complex crystal structures can hardly be explored by alternative methods. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of CALPHAD is the property of Pergamon Press - An Imprint of Elsevier Science 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: 10.1016/j.calphad.2024.102730 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 1 StartPage: N.PAG Subjects: – SubjectFull: Ab-initio calculations Type: general – SubjectFull: Composite materials Type: general – SubjectFull: Aluminum alloys Type: general – SubjectFull: Point defects Type: general – SubjectFull: Complex compounds Type: general – SubjectFull: Metallic composites Type: general Titles: – TitleFull: Bridging the gap between atomic scale and thermodynamics for structurally complex multiphase multi-element systems: Metallic borides in Al-based metal–matrix composites as a case study. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Besson, R. – PersonEntity: Name: NameFull: Thuinet, L. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 12 Text: Dec2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 03645916 Numbering: – Type: volume Value: 87 Titles: – TitleFull: CALPHAD Type: main |
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