The Effect of Silicon Substitution by Boron for the α-Nb5Si3: INSIGHTS into the Constitutive Properties of Nb5Si2B Through Theory and Experimental Approach.
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| Title: | The Effect of Silicon Substitution by Boron for the α-Nb |
|---|---|
| Authors: | Falkowski, Michał1 (AUTHOR) falkowski@ifmpan.poznan.pl, Kaczkowski, Jakub1 (AUTHOR), Chełkowska, Grażyna2 (AUTHOR), Kowalczyk, Andrzej1 (AUTHOR) |
| Source: | Metallurgical & Materials Transactions. Part A. Nov2024, Vol. 55 Issue 11, p4639-4652. 14p. |
| Subjects: | Binding energy, Elastic analysis (Engineering), Elastic constants, Fermi level, Density functional theory |
| Abstract: | We investigated the structural, elastic, vibrational, and electronic properties of the Nb5Si2B compound combining density functional theory (DFT) calculations and experimental methods. We compared our results with the parent compound Nb5Si3 with two non-equivalent Si sites namely Si(4a) and Si(8h). The analysis of elastic constants and phonon spectra indicate that Nb5Si2B is respectively mechanically and dynamically stable. Based on the phonon calculation we evaluate the theoretical constant volume lattice specific heat (CV) for different site occupancies and compare it with experimental specific heat (Cp) measurements. We found an excellent agreement between theoretical and experimental results for Nb5Si2B with the B at the Si(8h) site, which agrees with the calculated formation energy. In addition, we also performed DFT calculations aimed at showing and comparing the total DOS near the Fermi level (EF) for Nb5Si3 and Nb5Si2B. The XPS valence band (VB) of the Nb5Si2B is largely dominated by two characteristic peaks at − 8.7 and − 1.7 eV, respectively. Based on DFT calculations, it follows that the main sharp peak at − 1.7 eV comes as a contribution from Nb 4d states, while the smaller and broader one located at − 8.7 eV results mainly from Si 3s states weakly hybridized with Nb 4d states. In this connection, the majority contribution in the binding energy range from − 12 eV to the EF comes from Nb 4d states, while the contribution from Si and B atoms is very small in this region. The core levels of Nb 3d, Si 2s, 2p, and B 1s were also identified using the XPS technique. [ABSTRACT FROM AUTHOR] |
| Copyright of Metallurgical & Materials Transactions. Part A is the property of Springer Nature 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 |
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| Header | DbId: egs DbLabel: Engineering Source An: 180252650 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: The Effect of Silicon Substitution by Boron for the α-Nb<subscript>5</subscript>Si<subscript>3</subscript>: INSIGHTS into the Constitutive Properties of Nb<subscript>5</subscript>Si<subscript>2</subscript>B Through Theory and Experimental Approach. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Falkowski%2C+Michał%22">Falkowski, Michał</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> falkowski@ifmpan.poznan.pl</i><br /><searchLink fieldCode="AR" term="%22Kaczkowski%2C+Jakub%22">Kaczkowski, Jakub</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chełkowska%2C+Grażyna%22">Chełkowska, Grażyna</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kowalczyk%2C+Andrzej%22">Kowalczyk, Andrzej</searchLink><relatesTo>1</relatesTo> (AUTHOR) – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Metallurgical+%26+Materials+Transactions%2E+Part+A%22">Metallurgical & Materials Transactions. Part A</searchLink>. Nov2024, Vol. 55 Issue 11, p4639-4652. 14p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Binding+energy%22">Binding energy</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+analysis+%28Engineering%29%22">Elastic analysis (Engineering)</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+constants%22">Elastic constants</searchLink><br /><searchLink fieldCode="DE" term="%22Fermi+level%22">Fermi level</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: We investigated the structural, elastic, vibrational, and electronic properties of the Nb5Si2B compound combining density functional theory (DFT) calculations and experimental methods. We compared our results with the parent compound Nb5Si3 with two non-equivalent Si sites namely Si(4a) and Si(8h). The analysis of elastic constants and phonon spectra indicate that Nb5Si2B is respectively mechanically and dynamically stable. Based on the phonon calculation we evaluate the theoretical constant volume lattice specific heat (CV) for different site occupancies and compare it with experimental specific heat (Cp) measurements. We found an excellent agreement between theoretical and experimental results for Nb5Si2B with the B at the Si(8h) site, which agrees with the calculated formation energy. In addition, we also performed DFT calculations aimed at showing and comparing the total DOS near the Fermi level (EF) for Nb5Si3 and Nb5Si2B. The XPS valence band (VB) of the Nb5Si2B is largely dominated by two characteristic peaks at − 8.7 and − 1.7 eV, respectively. Based on DFT calculations, it follows that the main sharp peak at − 1.7 eV comes as a contribution from Nb 4d states, while the smaller and broader one located at − 8.7 eV results mainly from Si 3s states weakly hybridized with Nb 4d states. In this connection, the majority contribution in the binding energy range from − 12 eV to the EF comes from Nb 4d states, while the contribution from Si and B atoms is very small in this region. The core levels of Nb 3d, Si 2s, 2p, and B 1s were also identified using the XPS technique. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Metallurgical & Materials Transactions. Part A is the property of Springer Nature 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: 10.1007/s11661-024-07583-6 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 14 StartPage: 4639 Subjects: – SubjectFull: Binding energy Type: general – SubjectFull: Elastic analysis (Engineering) Type: general – SubjectFull: Elastic constants Type: general – SubjectFull: Fermi level Type: general – SubjectFull: Density functional theory Type: general Titles: – TitleFull: The Effect of Silicon Substitution by Boron for the α-Nb5Si3: INSIGHTS into the Constitutive Properties of Nb5Si2B Through Theory and Experimental Approach. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Falkowski, Michał – PersonEntity: Name: NameFull: Kaczkowski, Jakub – PersonEntity: Name: NameFull: Chełkowska, Grażyna – PersonEntity: Name: NameFull: Kowalczyk, Andrzej IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 11 Text: Nov2024 Type: published Y: 2024 Identifiers: – Type: issn-print Value: 10735623 Numbering: – Type: volume Value: 55 – Type: issue Value: 11 Titles: – TitleFull: Metallurgical & Materials Transactions. Part A Type: main |
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