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Title: Information Entropy of Liquid Metals

Abstract

Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first-principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this method to liquid aluminum and copper and demonstrate good agreement with experimental measurements; then, we apply it to predict the entropy of a liquid aluminum–copper alloy. In conclusion, corrections due to electronic entropy and many-body correlations are discussed.

Authors:
 [1]; ORCiD logo [2]
  1. National Energy Technology Lab. (NETL), Albany, OR (United States); AECOM, Albany, OR (United States)
  2. Carnegie Mellon Univ., Pittsburgh, PA (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Albany, OR (United States)
Sponsoring Org.:
USDOE Office of Fossil Energy (FE)
OSTI Identifier:
1478391
Grant/Contract Number:  
SC0014506; FE0004000
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 122; Journal Issue: 13; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Gao, M. C., and Widom, M.. Information Entropy of Liquid Metals. United States: N. p., 2018. Web. doi:10.1021/acs.jpcb.7b10723.
Gao, M. C., & Widom, M.. Information Entropy of Liquid Metals. United States. doi:10.1021/acs.jpcb.7b10723.
Gao, M. C., and Widom, M.. Tue . "Information Entropy of Liquid Metals". United States. doi:10.1021/acs.jpcb.7b10723. https://www.osti.gov/servlets/purl/1478391.
@article{osti_1478391,
title = {Information Entropy of Liquid Metals},
author = {Gao, M. C. and Widom, M.},
abstractNote = {Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first-principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this method to liquid aluminum and copper and demonstrate good agreement with experimental measurements; then, we apply it to predict the entropy of a liquid aluminum–copper alloy. In conclusion, corrections due to electronic entropy and many-body correlations are discussed.},
doi = {10.1021/acs.jpcb.7b10723},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
issn = {1520-6106},
number = 13,
volume = 122,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 2 works
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