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

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

doi:10.1038/s41598-019-51037-8

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

Simone Anzellini^*, Daniel Errandonea, Claudio Cazorla, Simon MacLeod, Virginia Monteseguro, Silvia Boccato, Enrico Bandiello, Daniel Diaz Anichtchenko, Catalin Popescu, Christine M. Beavers

^*Corresponding author for this work

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present experiment, ruthenium remains stable in the hcp phase up to 150 GPa and 960 K. The thermal equation of state has been determined based upon the data collected following four different isotherms. A quasi-hydrostatic equation of state at ambient temperature has also been characterized up to 150 GPa. The measured equation of state and structural parameters have been compared to the results of ab initio simulations performed with several exchange-correlation functionals. The agreement between theory and experiments is generally quite good. Phonon calculations were also carried out to show that hcp ruthenium is not only structurally but also dynamically stable up to extreme pressures. These calculations also allow the pressure dependence of the Raman-active E-2g mode and the silent B-1g mode of Ru to be determined.

Original language	English
Article number	14459
Number of pages	11
Journal	Scientific Reports
Volume	9
DOIs	https://doi.org/10.1038/s41598-019-51037-8
Publication status	Published - 8 Oct 2019

Keywords / Materials (for Non-textual outputs)

PHASE-TRANSFORMATIONS
PRESSURE
OSMIUM
PARAMETERS
PROGRAM
METALS
RU
FE

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title = "Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell",

abstract = "The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present experiment, ruthenium remains stable in the hcp phase up to 150 GPa and 960 K. The thermal equation of state has been determined based upon the data collected following four different isotherms. A quasi-hydrostatic equation of state at ambient temperature has also been characterized up to 150 GPa. The measured equation of state and structural parameters have been compared to the results of ab initio simulations performed with several exchange-correlation functionals. The agreement between theory and experiments is generally quite good. Phonon calculations were also carried out to show that hcp ruthenium is not only structurally but also dynamically stable up to extreme pressures. These calculations also allow the pressure dependence of the Raman-active E-2g mode and the silent B-1g mode of Ru to be determined.",

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author = "Simone Anzellini and Daniel Errandonea and Claudio Cazorla and Simon MacLeod and Virginia Monteseguro and Silvia Boccato and Enrico Bandiello and Anichtchenko, {Daniel Diaz} and Catalin Popescu and Beavers, {Christine M.}",

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doi = "10.1038/s41598-019-51037-8",

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T1 - Thermal equation of state of ruthenium characterized by resistively heated diamond anvil cell

AU - Anzellini, Simone

AU - Errandonea, Daniel

AU - Cazorla, Claudio

AU - MacLeod, Simon

AU - Monteseguro, Virginia

AU - Boccato, Silvia

AU - Bandiello, Enrico

AU - Anichtchenko, Daniel Diaz

AU - Popescu, Catalin

AU - Beavers, Christine M.

PY - 2019/10/8

Y1 - 2019/10/8

N2 - The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present experiment, ruthenium remains stable in the hcp phase up to 150 GPa and 960 K. The thermal equation of state has been determined based upon the data collected following four different isotherms. A quasi-hydrostatic equation of state at ambient temperature has also been characterized up to 150 GPa. The measured equation of state and structural parameters have been compared to the results of ab initio simulations performed with several exchange-correlation functionals. The agreement between theory and experiments is generally quite good. Phonon calculations were also carried out to show that hcp ruthenium is not only structurally but also dynamically stable up to extreme pressures. These calculations also allow the pressure dependence of the Raman-active E-2g mode and the silent B-1g mode of Ru to be determined.

AB - The high-pressure and high-temperature structural and chemical stability of ruthenium has been investigated via synchrotron X-ray diffraction using a resistively heated diamond anvil cell. In the present experiment, ruthenium remains stable in the hcp phase up to 150 GPa and 960 K. The thermal equation of state has been determined based upon the data collected following four different isotherms. A quasi-hydrostatic equation of state at ambient temperature has also been characterized up to 150 GPa. The measured equation of state and structural parameters have been compared to the results of ab initio simulations performed with several exchange-correlation functionals. The agreement between theory and experiments is generally quite good. Phonon calculations were also carried out to show that hcp ruthenium is not only structurally but also dynamically stable up to extreme pressures. These calculations also allow the pressure dependence of the Raman-active E-2g mode and the silent B-1g mode of Ru to be determined.

KW - PHASE-TRANSFORMATIONS

KW - PRESSURE

KW - OSMIUM

KW - PARAMETERS

KW - PROGRAM

KW - METALS

KW - RU

KW - FE

U2 - 10.1038/s41598-019-51037-8

DO - 10.1038/s41598-019-51037-8

M3 - Article

SN - 2045-2322

VL - 9

JO - Scientific Reports

JF - Scientific Reports

M1 - 14459

ER -

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

Abstract

Keywords / Materials (for Non-textual outputs)

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