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First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures

Journal Article · · Journal of Chemical Physics, vol. 125, no. 4, July 24, 2006, pp. 044501
DOI:https://doi.org/10.1063/1.2220036· OSTI ID:897967
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The authors have conducted Ab initio molecular dynamics simulations of hydrogen fluoride (HF) at pressures of 5-66 GPa along the 900 K isotherm. They predict a superionic phase at 33 GPa, where the fluorine atoms are fixed in a bcc lattice while the hydrogen atoms diffuse rapidly with a diffusion constant of between 2 x 10{sup -5} and 5 x 10{sup -5} cm{sup 2}/s. They find that a transformation from asymmetric to symmetric hydrogen bonding occurs in HF at 66 GPa and 900 K. With superionic HF they have discovered a model system where symmetric hydrogen bonding occurs at experimentally achievable conditions. Given previous results on superionic H{sub 2}O[1,2,3] and NH{sub 3}[1], they conclude that high P,T superionic phases of electronegative element hydrides could be common.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA
Sponsoring Organization:
USDOE
DOE Contract Number:
W-7405-ENG-48
OSTI ID:
897967
Report Number(s):
UCRL-JRNL-220577
Journal Information:
Journal of Chemical Physics, vol. 125, no. 4, July 24, 2006, pp. 044501, Journal Name: Journal of Chemical Physics, vol. 125, no. 4, July 24, 2006, pp. 044501
Country of Publication:
United States
Language:
English

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Related Subjects

08 HYDROGEN
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
58 GEOSCIENCES
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
99 GENERAL AND MISCELLANEOUS
ATOMS
BCC LATTICES
BONDING
DIFFUSION
FLUORINE
HYDRIDES
HYDROFLUORIC ACID
HYDROGEN
ISOTHERMS
SIMULATION
TRANSFORMATIONS