Experimental and theoretical P-V-T equation of state for Os2B3.
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| Title: | Experimental and theoretical P-V-T equation of state for Os |
|---|---|
| Authors: | Burrage, Kaleb C.1 (AUTHOR), Lin, Chia-Min1 (AUTHOR), Chen, Wei-Chih1 (AUTHOR), Chen, Cheng-Chien1 (AUTHOR) chencc@uab.edu, Vohra, Yogesh K.1 (AUTHOR) ykvohra@uab.edu |
| Source: | High Pressure Research. Mar2021, Vol. 41 Issue 1, p27-38. 12p. |
| Subjects: | Osmium, Bulk modulus, Equations of state, Thermal expansion, Specific heat, Elastic constants, Density functional theory, Transition metals |
| Geographic Terms: | Paris (France) |
| Abstract: | Thermoelastic behavior of transition metal boride Os2B3 was studied under quasi-hydrostatic and isothermal conditions in a Paris-Edinburgh cell to 5.4 GPa and 1273 K. In-situ Energy Dispersive X-ray diffraction was used to determine interplanar spacings of the hexagonal crystal structure and the P-V-T data were fitted to a 3rd Order Birch–Murnaghan equation of state with a temperature modification to determine thermal elastic constants. The bulk modulus was shown to be K0 = 402 ± 21 GPa when the first pressure derivative was held to K0' = 4.0 from the room temperature P-V curve. Under a quadratic fit α = α 0 + α 1 T − α 2 T − 2 , the thermal expansion coefficients were determined to be α 0 = 1.862 × 10 − 5 K−1, α 1 = 0.841 × 10 − 9 K−2, and α 2 = − 0.525 K. Density functional theory (DFT) with the quasi-harmonic approximation (QHA) were employed to study Os2B3, including its P-V-T curves, phonon spectra, bulk modulus, specific heat, thermal expansion, and the Grüneisen parameter. A good agreement between the first-principle theory and experimental observations was achieved, highlighting the success of the Armiento-Mattsson 2005 generalized gradient approximation functional employed in this study and QHA for describing thermodynamic properties of Os2B3. [ABSTRACT FROM AUTHOR] |
| Copyright of High Pressure Research is the property of Taylor & Francis Ltd 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 | Links: – Type: pdflink Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 149381378 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Experimental and theoretical P-V-T equation of state for Os<subscript>2</subscript>B<subscript>3</subscript>. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Burrage%2C+Kaleb+C%2E%22">Burrage, Kaleb C.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lin%2C+Chia-Min%22">Lin, Chia-Min</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Wei-Chih%22">Chen, Wei-Chih</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chen%2C+Cheng-Chien%22">Chen, Cheng-Chien</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> chencc@uab.edu</i><br /><searchLink fieldCode="AR" term="%22Vohra%2C+Yogesh+K%2E%22">Vohra, Yogesh K.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> ykvohra@uab.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22High+Pressure+Research%22">High Pressure Research</searchLink>. Mar2021, Vol. 41 Issue 1, p27-38. 12p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Osmium%22">Osmium</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Equations+of+state%22">Equations of state</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+expansion%22">Thermal expansion</searchLink><br /><searchLink fieldCode="DE" term="%22Specific+heat%22">Specific heat</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+constants%22">Elastic constants</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metals%22">Transition metals</searchLink> – Name: SubjectGeographic Label: Geographic Terms Group: Su Data: <searchLink fieldCode="DE" term="%22Paris+%28France%29%22">Paris (France)</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: Thermoelastic behavior of transition metal boride Os2B3 was studied under quasi-hydrostatic and isothermal conditions in a Paris-Edinburgh cell to 5.4 GPa and 1273 K. In-situ Energy Dispersive X-ray diffraction was used to determine interplanar spacings of the hexagonal crystal structure and the P-V-T data were fitted to a 3rd Order Birch–Murnaghan equation of state with a temperature modification to determine thermal elastic constants. The bulk modulus was shown to be K0 = 402 ± 21 GPa when the first pressure derivative was held to K0' = 4.0 from the room temperature P-V curve. Under a quadratic fit α = α 0 + α 1 T − α 2 T − 2 , the thermal expansion coefficients were determined to be α 0 = 1.862 × 10 − 5 K−1, α 1 = 0.841 × 10 − 9 K−2, and α 2 = − 0.525 K. Density functional theory (DFT) with the quasi-harmonic approximation (QHA) were employed to study Os2B3, including its P-V-T curves, phonon spectra, bulk modulus, specific heat, thermal expansion, and the Grüneisen parameter. A good agreement between the first-principle theory and experimental observations was achieved, highlighting the success of the Armiento-Mattsson 2005 generalized gradient approximation functional employed in this study and QHA for describing thermodynamic properties of Os2B3. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of High Pressure Research is the property of Taylor & Francis Ltd 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: 10.1080/08957959.2020.1858821 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 12 StartPage: 27 Subjects: – SubjectFull: Osmium Type: general – SubjectFull: Bulk modulus Type: general – SubjectFull: Equations of state Type: general – SubjectFull: Thermal expansion Type: general – SubjectFull: Specific heat Type: general – SubjectFull: Elastic constants Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Transition metals Type: general – SubjectFull: Paris (France) Type: general Titles: – TitleFull: Experimental and theoretical P-V-T equation of state for Os2B3. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Burrage, Kaleb C. – PersonEntity: Name: NameFull: Lin, Chia-Min – PersonEntity: Name: NameFull: Chen, Wei-Chih – PersonEntity: Name: NameFull: Chen, Cheng-Chien – PersonEntity: Name: NameFull: Vohra, Yogesh K. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 03 Text: Mar2021 Type: published Y: 2021 Identifiers: – Type: issn-print Value: 08957959 Numbering: – Type: volume Value: 41 – Type: issue Value: 1 Titles: – TitleFull: High Pressure Research Type: main |
| ResultId | 1 |
