Experimental and theoretical P-V-T equation of state for Os2B3.

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Bibliographic Details
Title:	Experimental and theoretical P-V-T equation of state for Os2B3.
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]
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Database:	Engineering Source

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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]
ISSN:	08957959
DOI:	10.1080/08957959.2020.1858821