Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell

Anzellini, Simone; Errandonea, Daniel; Cazorla, Claudio; MacLeod, Simon; Monteseguro, V.; Boccato, Silvia; Bandiello, Enrico; Anichtchenko, Daniel Diaz; Popescu, Cătălin; Beavers, Christine M.

doi:10.1038/s41598-019-51037-8

Cited by 14 publications

(5 citation statements)

References 61 publications

(65 reference statements)

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“…The values of B 0 and B ′ are comparable to those reported for other halogen perovskites . The values of B ′ are much smaller than 4, which means that compressibility will increase little with pressure, and thus, the volume–pressure relationship is quasi-linear. , …”

Section: Resultssupporting

confidence: 76%

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Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

Shah,

Husain,

Rahman

et al. 2024

ACS Omega

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The optoelectronic, structural, and elastic properties of K 2 ScCuCl 6 and K 2 YCuCl 6 double perovskite compounds were thoroughly investigated in this study using density functional theory. It is observed that both compounds exhibit exceptional structural and mechanical stability. The structural stability is assessed using Goldsmith's tolerance factor (t G ), with values approaching unity indicating a reliable cubic perovskite structure. Phonon stability was ensured by the absence of negative energy formations and only real frequencies in the phonon calculations. Applying the finite displacement method also provided further evidence of the compounds' thermodynamic stability. The electronic properties analysis revealed that K 2 ScCuCl 6 and K 2 YCuCl 6 are narrow band gap semiconductors, with band gap values of 1.8 and 2.5 eV, respectively. This was confirmed by analyzing the density of states. Furthermore, the optical properties exhibited transparency at lower photon energies and significant absorption at higher energies. These exciting findings suggest that K 2 ScCuCl 6 and K 2 YCuCl 6 have promising applications in high-frequency UV devices.

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Section: Resultssupporting

confidence: 76%

“…32 The values of B′ are much smaller than 4, which means that compressibility will increase little with pressure, and thus, the volume−pressure relationship is quasi-linear. 33,34 3.2. Phonon Stability.…”

Section: Structural Propertiesmentioning

confidence: 99%

Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

Shah,

Husain,

Rahman

et al. 2024

ACS Omega

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“…The obtained parameters are dK 0 /dT= -0.022(9) GPa/K, volumetric thermal expansion α=3.0(5)10 −5 K −1 , and dα/dT=1.5(5)×10 −9 K −2 . They are comparable to the values of the same parameters reported for bcc vanadium 22 , f cc platinum 17 and iridium 20 , and hcp ruthenium 68 . This makes us confident in the P-V -T EoS parameters determined in the present work for chromium.…”

Section: Thermal Equation Of Statesupporting

confidence: 89%

Characterization of the High-Pressure and High-Temperature Phase Diagram and Equation of State of Chromium

Anzellini

Errandonea

Burakovsky

et al. 2021

Preprint

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The high-pressure and high-temperature melting curve of chromium has been investigated both experimentally (in situ), using a laser-heated diamond-anvil cell technique coupled with synchrotron powder X-ray diffraction, and theoretically, using ab initio density-functional theory simulations. In the pressure–temperature range covered experimentally (up to 90 GPa and 4500 K, respectively) only the solid body-centred-cubic and liquid phases of chromium have been observed. Experiments and computer calculations give melting curves in agreement with each other, that can be described by a Simon–Glatzel equation Tm(P) = 2136K(1+P/25.9) 0.41. In addition, a quasi-hydrostatic equation of state at ambient temperature has been experimentally characterized up to 131 GPa and compared with the present simulations. Both methods give very similar third-order Birch-Murnaghan equations of state with a bulk modulus of 182-185 GPa and its pressure derivative of 4.74-5.15. According to the present calculations, the obtained melting curve and equation of state are valid at least up to 815 GPa, being the melting temperature at this pressure 9310 K. Finally, from the obtained results, it was possible to determine a thermal equation of state of chromium valid up to 65 GPa and 2100 K.

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“…This suggests that, in the case of Ca, the thermal expansion is strongly affected by P. Such an effect is not taken into account by the EoS adopted in www.nature.com/scientificreports/ Anzellini et al 6 , which assumes only a T dependence of the thermal expansion. Although such a model works well for many metals 25,37,38 , that is not the case for Ca.…”

Section: Resultsmentioning

confidence: 99%

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

Anzellini

Pozzo

Errandonea

2021

Sci Rep

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In this work, the melting line of calcium has been characterized both experimentally, using synchrotron X-ray diffraction in laser-heated diamond-anvil cells, and theoretically, using first-principles calculations. In the investigated pressure and temperature range (pressure between 10 and 40 GPa and temperature between 300 and 3000 K) it was possible to observe the face-centred phase of calcium and to confirm (and characterize for the first time at these conditions) the presence of the body-centred cubic and the simple cubic phase of calcium. The melting points obtained with the two techniques are in excellent agreement. Furthermore, the present results agree with the only existing melting line of calcium obtained in laser-heated diamond anvil cells, using the speckle method as melting detection technique. They also confirm a flat slope of the melting line in the pressure range between 10 and 30 GPa. The flat melting curve is associated with the presence of the solid high-temperature body-centered cubic phase of calcium and to a small volume change between this phase and the liquid at melting. Reasons for the stabilization of the body-centered face at high-temperature conditions will be discussed.

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Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell

Cited by 14 publications

References 61 publications

Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

Characterization of the High-Pressure and High-Temperature Phase Diagram and Equation of State of Chromium

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

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Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell

Cited by 14 publications

References 61 publications

Revealing the Structural, Elastic, Electronic, and Optical Properties of K2ScCuCl6 and K2YCuCl6: An In-Depth Exploration Using Density Functional Theory

Revealing the Structural, Elastic, Electronic, and Optical Properties of K2ScCuCl6 and K2YCuCl6: An In-Depth Exploration Using Density Functional Theory

Characterization of the High-Pressure and High-Temperature Phase Diagram and Equation of State of Chromium

Melting line of calcium characterized by in situ LH-DAC XRD and first-principles calculations

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Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory