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

Abstract

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.

Authors:
;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
897967
Report Number(s):
UCRL-JRNL-220577
TRN: US200706%%159
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics, vol. 125, no. 4, July 24, 2006, pp. 044501
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; 58 GEOSCIENCES; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; BCC LATTICES; BONDING; DIFFUSION; FLUORINE; HYDRIDES; HYDROFLUORIC ACID; HYDROGEN; ISOTHERMS; SIMULATION; TRANSFORMATIONS

Citation Formats

Goldman, N, and Fried, L E. First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures. United States: N. p., 2006. Web. doi:10.1063/1.2220036.
Goldman, N, & Fried, L E. First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures. United States. doi:10.1063/1.2220036.
Goldman, N, and Fried, L E. Mon . "First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures". United States. doi:10.1063/1.2220036. https://www.osti.gov/servlets/purl/897967.
@article{osti_897967,
title = {First principles simulation of a superionic phase of hydrogen fluoride (HF) at high pressures and temperatures},
author = {Goldman, N and Fried, L E},
abstractNote = {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.},
doi = {10.1063/1.2220036},
journal = {Journal of Chemical Physics, vol. 125, no. 4, July 24, 2006, pp. 044501},
number = ,
volume = ,
place = {United States},
year = {Mon Apr 10 00:00:00 EDT 2006},
month = {Mon Apr 10 00:00:00 EDT 2006}
}