Detailed investigation of thermodynamic properties of hexagonal osmium using the ab-initio technique

Deng, Xiaohui; Wang, Wenwei; Zhang, Deng-Yu; You, Kun

doi:10.1016/j.physb.2010.11.075

Cited by 4 publications

(16 citation statements)

References 34 publications

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“…These results were obtained using the full grid (a,c/a), minimizing the Helmholtz energy to obtain a(T ), c(T ) and c/a(T ) mode Grüneisen parameters. The calculated thermal expansion of Os is also in good agreement with the theoretical results by Deng et al [17], as it can be seen in Fig. 13.…”

Section: Rutheniumsupporting

confidence: 88%

Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation

Palumbo¹,

Corso²

2017

J. Phys.: Condens. Matter

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We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Os and Ru calculated within the quasi-harmonic approximation, including Grüneisen parameters, temperature-dependent lattice parameters, thermal expansion, and isobaric heat capacity. We discuss the differences between a full treatment of anisotropy and a simplified approach with a constant [Formula: see text] ratio. The results are systematically compared with the available theoretical and experimental data and an overall satisfactory agreement is obtained.

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Section: Rutheniumsupporting

confidence: 88%

Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation

Palumbo¹,

Corso²

2017

J. Phys.: Condens. Matter

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“…Several first-principle calculations on the lattice dynamics of elemental Os exist in the literature [30][31][32][33][34] in relation with the thermodynamic properties and the existence of an electronic topological transition around 25 GPa [3]. The experimental DOS obtained herein at 295 K is compared with the ab initio theoretical calculations by Ma et al [30].…”

Section: Resultsmentioning

confidence: 88%

Nuclear resonant scattering of synchrotron radiation byOs187

et al. 2015

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We performed nuclear forward and inelastic scattering of synchrotron radiation by elemental Os utilizing the nuclear excited state of 187 Os which is otherwise inaccessible using any practical radioactive decay process. The lifetime of the excited state, 3.06(8) ns, and the energy of the transition, 9.778(3) keV, are refined. The nuclear quadrupole moment of the excited state, Q 3/2 = 1.46(10) b, is determined. The density of phonon states for elemental Os, which is herein experimentally determined, suggests that the Os lattice is a model for the lattice dynamics of hcp-Fe. The combination of the low energy of the nuclear transition and the large nuclear mass leads to a high recoil free fraction, f LM = 0.95(1), at room temperature, a large value that strongly supports the viability of nuclear resonance scattering as a reliable method to study electronic, magnetic, and elastic properties of Os compounds, including Os organometallics.

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“…The calculated data are from Refs. [39] [09JOS], [44] [11DEN], [47] [15BUR] and obtained in this work from PBEsol calculation. [10BO], [44] [11DEN] and [41] [11LIU] and obtained in this work from PBEsol DFT and phonon calculation.…”

Section: Discussionmentioning

confidence: 99%

“…Osmium has been the subject of numerous DFT calculation studies [21,25,[37][38][39][40][41][42][43][44][45][46] using different techniques and approximations (see Table 2). Our own calculations will be presented in the next section.…”

Section: Hcpmentioning

confidence: 99%

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Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part II: Modeling of osmium–platinum system at high pressure/high temperature

Joubert

Crivello

Yusenko

2021

Calphad

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In Part I of this paper, we have described a modification brought to the model of Lu (X.-G. Lu et al., Comput. Coupling Phase Diagr. Thermochem. 29 (2005) 49-55) in order to avoid extrapolation problems at high pressure and temperature. We now extend this approach to the study of a binary system: Os-Pt. For this, a complete description (equation of state) of Os at high pressure/high temperature is provided including the liquid phase. The thermodynamic assessment of the system Os-Pt has been carried out at ambient pressure by the Calphad method. All this study has been supported by first principles, special quasi-random structure (including under high pressure) and phonon calculations. Finally, using the high pressure description of metastable structures (hcp Pt and fcc Os), we have been able to obtain by extrapolation a complete description of Os-Pt system up to 500 GPa. Recent experimental data for Os-Pt system obtained up to 50 GPa at various temperatures up to 2300 °C may us allow to validate our modeling approach.

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Detailed investigation of thermodynamic properties of hexagonal osmium using the ab-initio technique

Cited by 4 publications

References 34 publications

Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation

Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation

Nuclear resonant scattering of synchrotron radiation byOs187

Modification of Lu's (2005) high pressure model for improved high pressure/high temperature extrapolations. Part II: Modeling of osmium–platinum system at high pressure/high temperature

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