Zero-Kelvin Compression Isotherms of the Elements 1 ≤ Z ≤ 92 to 100 GPa

Young, David A.; Cynn, Hyunchae; Söderlind, Per; Landa, Alexander

doi:10.1063/1.4963086

Title: Zero-Kelvin Compression Isotherms of the Elements 1 ≤ Z ≤ 92 to 100 GPa

Journal Article · Thu Dec 01 00:00:00 EST 2016 · Journal of Physical and Chemical Reference Data

DOI:https://doi.org/10.1063/1.4963086· OSTI ID:1342250

Young, David A.; Cynn, Hyunchae; Söderlind, Per; Landa, Alexander

Most of the chemical elements have now been compressed close to or above 100 GPa (1 Mbar) pressure in diamond-anvil cells and the pressure–volume room-temperature isotherms have been measured. We collect these data and use simple lattice-dynamics models to reduce the isotherms to 0 K. We have extended the published work by making new diamond-anvil-cell measurements on Cr and Rh, and by conducting density-functional calculations on the elements Po, At, Rn, Fr, Ra, and Ac. The 0 K data are tabulated for all elements 1 ≤ Z ≤ 92 and 0 ≤ P ≤ 100 GPa. These data are useful for generating wide-range equation of state models and for studying the stability of chemical compounds at high pressure (“Megabar chemistry”). The tables presented here are intended to be reference thermodynamic tables for use in high-pressure research. Further experimental and theoretical work will be needed to extend the tables to higher pressure and to improve accuracy.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI ID:: 1342250

Journal Information:: Journal of Physical and Chemical Reference Data, Vol. 45, Issue 4; ISSN 0047-2689

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: ENGLISH

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Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme‐Pressure Polarizable Continuum Model Cammi, Roberto; Chen, Bo; Rahm, Martin Journal of Computational Chemistry, Vol. 39, Issue 26 https://doi.org/10.1002/jcc.25544	journal	September 2018

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