scholarly journals P–V–T Equation of State of Iridium Up to 80 GPa and 3100 K

Crystals ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 452
Author(s):  
Simone Anzellini ◽  
Leonid Burakovsky ◽  
Robin Turnbull ◽  
Enrico Bandiello ◽  
Daniel Errandonea
Keyword(s):  
Thermal Expansion ◽  
Equation Of State ◽  
Density Functional ◽  
Ambient Pressure ◽  
Density Functional Theory Calculations ◽  
The State ◽  
Thermal Equation ◽  
High Pressure High Temperature ◽  
Diamond Anvil ◽  
Expansion Model

In the present study, the high-pressure high-temperature equation of the state of iridium has been determined through a combination of in situ synchrotron X-ray diffraction experiments using laser-heating diamond-anvil cells (up to 48 GPa and 3100 K) and density-functional theory calculations (up to 80 GPa and 3000 K). The melting temperature of iridium at 40 GPa was also determined experimentally as being 4260 (200) K. The results obtained with the two different methods are fully consistent and agree with previous thermal expansion studies performed at ambient pressure. The resulting thermal equation of state can be described using a third-order Birch–Murnaghan formalism with a Berman thermal-expansion model. The present equation of the state of iridium can be used as a reliable primary pressure standard for static experiments up to 80 GPa and 3100 K. A comparison with gold, copper, platinum, niobium, rhenium, tantalum, and osmium is also presented. On top of that, the radial-distribution function of liquid iridium has been determined from experiments and calculations.

scholarly journals High-Pressure Structural Behavior and Equation of State of Kagome Staircase Compound, Ni3V2O8

Crystals ◽  
2020 ◽  
Vol 10 (10) ◽  
pp. 910
Author(s):  
Daniel Diaz-Anichtchenko ◽  
Robin Turnbull ◽  
Enrico Bandiello ◽  
Simone Anzellini ◽  
Daniel Errandonea
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Density Functional ◽  
Room Temperature ◽  
Ambient Pressure ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Parameters ◽  
A Chain

We report on high-pressure synchrotron X-ray diffraction measurements on Ni3V2O8 at room-temperature up to 23 GPa. According to this study, the ambient-pressure orthorhombic structure remains stable up to the highest pressure reached in the experiments. We have also obtained the pressure dependence of the unit-cell parameters, which reveals an anisotropic compression behavior. In addition, a room-temperature pressure–volume third-order Birch–Murnaghan equation of state has been obtained with parameters: V0 = 555.7(2) Å3, K0 = 139(3) GPa, and K0′ = 4.4(3). According to this result, Ni3V2O8 is the least compressible kagome-type vanadate. The changes of the crystal structure under compression have been related to the presence of a chain of edge-sharing NiO6 octahedral units forming kagome staircases interconnected by VO4 rigid tetrahedral units. The reported results are discussed in comparison with high-pressure X-ray diffraction results from isostructural Zn3V2O8 and density-functional theory calculations on several isostructural vanadates.

The thermal equation of state of (Fe0.86Mg0.07Mn0.07)3Al2Si3O12 almandine

2009 ◽  
Vol 73 (1) ◽  
pp. 95-102 ◽  
Author(s):  
Dawei W. Fan ◽  
Wenge G. Zhou ◽  
Congqiang Q. Liu ◽  
Yonggang G. Liu ◽  
Fang Wan ◽  
...  
Keyword(s):  
Thermal Expansion ◽  
Synchrotron Radiation ◽  
Equation Of State ◽  
Bulk Modulus ◽  
Temperature Derivative ◽  
Thermal Equation ◽  
Diamond Anvil ◽  
Murnaghan Equation ◽  
First Time

In situ X-raydiffraction measurements on almandine, (Fe0.86Mg0.07Mn0.07)3Al2Si3O12, were performed using a heating diamond-anvil cell instrument with synchrotron radiation at Beijing Synchrotron Radiation Facilityup to 27.7 GPa and 533 K. The pressure-volume-temperature data were fitted to a third-order Birch-Murnaghan equation of state. The isothermal bulk modulus of K0 = 177±2 GPa, a temperature derivative of the bulk modulus of (∂K/∂T)P= –0.032±0.016 GPaK–1 and a thermal expansion coefficient (α0) of (3.1±0.7)×10–5 K–1 were obtained. This is the first time that the temperature derivative of the bulk modulus of almandine has been determined at high pressure and high temperature. Combining these results with previous results, the compositional dependence of the bulk modulus, thermal expansion, and temperature derivative of the bulk modulus are discussed.

scholarly journals Thermal Analysis, Compressibility, and Decomposition of Synthetic Bastnäsite-(La) to Lanthanum Oxyfluoride

Minerals ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 212
Author(s):  
Richard L. Rowland ◽  
Barbara Lavina ◽  
Kathleen E. Vander Kaaden ◽  
Lisa R. Danielson ◽  
Pamela C. Burnley
Keyword(s):  
High Temperature ◽  
Equation Of State ◽  
Ambient Temperature ◽  
Evolved Gas Analysis ◽  
Ambient Pressure ◽  
Basic Material ◽  
X Ray Diffraction ◽  
Scanning Calorimetry ◽  
Thermal Equation ◽  
X Ray

Understanding basic material properties of rare earth element (REE) bearing minerals such as their phase stability and equations of state can assist in understanding how economically viable deposits might form. Bastnäsite is the most commonly mined REE bearing mineral. We synthesized the lanthanum-fluoride end member, bastnäsite-(La) (LaCO3F), and investigated its thermal behavior and decomposition products from 298 K to 1173 K under ambient pressure conditions through thermogravimetric analysis, differential scanning calorimetry, evolved gas analysis, and high temperature powder X-ray diffraction. We also investigated the compressibility of bastnäsite-(La) via single crystal X-ray diffraction in diamond anvil cells at an ambient temperature up to 11.3 GPa and from 4.9 GPa to 7.7 GPa up to 673 K. At ambient pressure, bastnäsite-(La) was stable up to 598 K in air, where it decomposed into CO2 and tetragonal γ-LaOF. Above 948 K, cubic α-LaOF is stable. High temperature X-ray diffraction data were used to fit the Fei thermal equation of state and the thermal expansion coefficient α298 for all three materials. Bastnäsite-(La) was fit from 298 K to 723 K with V0 = 439.82 Å3, α298 = 4.32 × 10−5 K−1, a0 = −1.68 × 10−5 K−1, a1 = 8.34 × 10−8 K−1, and a2 = 3.126 K−1. Tetragonal γ-LaOF was fit from 723 K to 948 K with V0 = 96.51 Å3, α298 = 2.95×10−4 K−1, a0 = −2.41×10−5 K−1, a1 = 2.42×10−7 K−1, and a2 = 41.147 K−1. Cubic α-LaOF was fit from 973 K to 1123 K with V0 = 190.71 Å3, α298 = −1.12×10−5 K−1, a0 = 2.36×10−4 K−1, a1 = −1.73 × 10−7 K−1, and a2 = −17.362 K−1. An ambient temperature third order Birch–Murnaghan equation of state was fit with V0 = 439.82 Å3, K0 = 105 GPa, and K’ = 5.58.

scholarly journals Pressure-induced phase transitions in Na2B12H12, structural investigation on a candidate for solid-state electrolyte

2019 ◽  
Vol 75 (3) ◽  
pp. 406-413 ◽  
Author(s):  
Romain Moury ◽  
Zbigniew Łodziana ◽  
Arndt Remhof ◽  
Léo Duchêne ◽  
Elsa Roedern ◽  
...  
Keyword(s):  
High Pressure ◽  
Solid State ◽  
Bulk Modulus ◽  
Density Functional ◽  
Ambient Pressure ◽  
Density Functional Theory Calculations ◽  
Ionic Conductors ◽  
Theoretical Predictions ◽  
Primary Order ◽  
The Stability

closo-Borates, such as Na2B12H12, are an emerging class of ionic conductors that show promising chemical, electrochemical and mechanical properties as electrolytes in all-solid-state batteries. Motivated by theoretical predictions, high-pressure in situ powder X-ray diffraction on Na2B12H12 was performed and two high-pressure phases are discovered. The first phase transition occurs at 0.5 GPa and it is persistent to ambient pressure, whereas the second transition takes place between 5.7 and 8.1 GPa and it is fully reversible. The mechanisms of the transitions by means of group theoretical analysis are unveiled. The primary-order parameters are identified and the stability at ambient pressure of the first polymorph is explained by density functional theory calculations. Finally, the parameters relevant to engineer and build an all-solid-state battery, namely, the bulk modulus and the coefficient of the thermal expansion are reported. The relatively low value of the bulk modulus for the first polymorph (14 GPa) indicates a soft material which allows accommodation of the volume change of the cathode during cycling.

scholarly journals Author Correction: Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Simone Anzellini ◽  
Daniel Errandonea ◽  
Claudio Cazorla ◽  
Simon MacLeod ◽  
Virginia Monteseguro ◽  
...  
Keyword(s):  
Equation Of State ◽  
Diamond Anvil Cell ◽  
Thermal Equation ◽  
Thermal Equation Of State ◽  
Diamond Anvil ◽  
Resistively Heated

On Large-Scale Vortical Structures in (Incompressible) Fluids with Thermal Expansion

1997 ◽  
Vol 07 (01) ◽  
pp. 113-123 ◽  
Author(s):  
Y. A. Berezin ◽  
K. Hutter
Keyword(s):  
Thermal Expansion ◽  
Equation Of State ◽  
Large Scale ◽  
Incompressible Fluids ◽  
Energy Cascade ◽  
Thermal Equation ◽  
Vortical Structures ◽  
Thermal Equation Of State ◽  
Inverse Energy Cascade ◽  
The Stability

This paper extends the analysis of Ref. 1 to non-Boussinesq fluids whose thermal equation of state depends negligibly on pressure but non-negligibly on temperature. It is demonstrated that these fluids are more stable than the Boussinesq fluids under the same conditions. We study the effect of the helicity on the stability of the Bénard problem and demonstrate that there is no separatrix that divides the instability regimes into two classes. Here, the phenomenon of inverse energy cascade is present at all values of helicities.

scholarly journals Carbide Formation in Refractory Mo15Nb20Re15Ta30W20 Alloy under a Combined High-Pressure and High-Temperature Condition

Entropy ◽  
2020 ◽  
Vol 22 (7) ◽  
pp. 718
Author(s):  
Congyan Zhang ◽  
Uttam Bhandari ◽  
Congyuan Zeng ◽  
Huan Ding ◽  
Shengmin Guo ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Mechanical Performance ◽  
Ambient Pressure ◽  
High Entropy Alloy ◽  
Carbide Formation ◽  
High Entropy ◽  
Temperature Conditions ◽  
High Pressure High Temperature ◽  
Diamond Anvil

In this work, the formation of carbide with the concertation of carbon at 0.1 at.% in refractory high-entropy alloy (RHEA) Mo15Nb20Re15Ta30W20 was studied under both ambient and high-pressure high-temperature conditions. The x-ray diffraction of dilute carbon (C)-doped RHEA under ambient pressure showed that the phases and lattice constant of RHEA were not influenced by the addition of 0.1 at.% C. In contrast, C-doped RHEA showed unexpected phase formation and transformation under combined high-pressure and high-temperature conditions by resistively employing the heated diamond anvil cell (DAC) technique. The new FCC_L12 phase appeared at 6 GPa and 809 °C and preserved the ambient temperature and pressure. High-pressure and high-temperature promoted the formation of carbides Ta3C and Nb3C, which are stable and may further improve the mechanical performance of the dilute C-doped alloy Mo15Nb20Re15Ta30W20.

Density functional theory investigation of the phonon instability, thermal equation of state and melting curve of Mo

2011 ◽  
Vol 13 (4) ◽  
pp. 1669-1675 ◽  
Author(s):  
Zhao-Yi Zeng ◽  
Cui-E Hu ◽  
Xiang-Rong Chen ◽  
Xiu-Lu Zhang ◽  
Ling-Cang Cai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Equation Of State ◽  
Density Functional ◽  
Melting Curve ◽  
Thermal Equation ◽  
Functional Theory ◽  
Thermal Equation Of State

scholarly journals A New Reference for the Thermal Equation of State of Iron

Minerals ◽  
2020 ◽  
Vol 10 (2) ◽  
pp. 100 ◽  
Author(s):  
Francesca Miozzi ◽  
Jan Matas ◽  
Nicolas Guignot ◽  
James Badro ◽  
Julien Siebert ◽  
...  
Keyword(s):  
High Pressure ◽  
Equation Of State ◽  
Solid Phase ◽  
Heating System ◽  
European Synchrotron Radiation Facility ◽  
Iron Core ◽  
Thermal Equation ◽  
Thermal Equation Of State ◽  
Diamond Anvil ◽  
Hcp Structure

The high-pressure, high-temperature behavior of iron was investigated to 140 GPa and 3500 K with in situ synchrotron X-ray diffraction. Iron samples were compressed in diamond-anvil cells and heated up with the double-sided laser-heating system installed at the high-pressure ID27 of the European Synchrotron Radiation Facility (ESRF). Three different structures, namely α-bcc, γ-fcc or ε-hcp Fe were identified as a function of pressure and temperature in the domain we explored. At pressures above 90 GPa, it is clearly shown that ε-iron is the single stable solid phase up to 160 GPa at high temperatures. The analysis of the P-V-T relationship allows us to propose a reliable experimental thermal equation of state (EoS) for iron. We also show that the addition of low pressure points to our EoS refinement yields more robust constrain on the determination of the reference volume V0 of the ε-hcp structure, which has important implications on the final parametrization of the equation of state. The extrapolation of the proposed EoS to core pressure conditions indicates that a pure iron core would have an excess of density of 3% compared to the PREM density profile.

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