Refined room-temperature equation of state of Bi up to 260 GPa

At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its simplicity, along with its high compressibility and atomic nu...

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Bibliographic Details
Published in:Physical review. B 2023-06, Vol.107 (22), Article 224104
Main Authors: Campbell, Daniel J., Sneed, Daniel T., O'Bannon, E. F., Söderlind, Per, Jenei, Zsolt
Format: Article
Language:English
Subjects:
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
density functional calculations
high-pressure studies
pressure techniques
x-ray diffraction
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Summary:At room temperature, bismuth undergoes several structural transitions with increasing pressure before taking on a body-centered cubic (bcc) phase at approximately 8 GPa. The bcc structure is stable to the highest measured pressure and its simplicity, along with its high compressibility and atomic number, makes it an enticing choice as a pressure calibrant. Here, we present three data sets on the compression of bismuth in a diamond anvil cell in a neon pressure medium, up to a maximum pressure of about 260 GPa. The use of a soft pressure medium reduces deviatoric stress when compared to previous work. With an expanded pressure range, a higher point density, and a decreased uniaxial stress component, we are able to provide more reliable equation of state parameters. We also conduct density functional theory electronic-structure calculations that confirm that the bcc phase is energetically favored at high pressure.
ISSN:2469-9950
2469-9969
DOI:10.1103/PhysRevB.107.224104