skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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:
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. https://doi.org/10.1021/acs.jpcb.7b10723.
Gao, M. C., & Widom, M.. Information Entropy of Liquid Metals. United States. https://doi.org/10.1021/acs.jpcb.7b10723
Gao, M. C., and Widom, M.. Tue . "Information Entropy of Liquid Metals". United States. https://doi.org/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},
number = 13,
volume = 122,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Figures / Tables:

Figure 1 Figure 1: (a) Radial distribution function g(r) of liquid Al at T=1000 K. (b) Contributions to the entropy of liquid Al integrated from r = 0 up to R.

Save / Share:

Works referenced in this record:

Microcanonical Ensemble in Quantum Statistical Mechanics
journal, October 1965

  • Griffiths, Robert B.
  • Journal of Mathematical Physics, Vol. 6, Issue 10
  • DOI: 10.1063/1.1704681

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


Excess Entropy, Diffusion Coefficient, Viscosity Coefficient and Surface Tension of Liquid Simple Metals from Diffraction Data
journal, January 2002


Assessing the performance of recent density functionals for bulk solids
journal, April 2009


    Works referencing / citing this record:

    Mutual information does not detect growing correlations in the propensity of a model molecular liquid
    journal, January 2019

    • Tripodo, Antonio; Giuntoli, Andrea; Malvaldi, Marco
    • Soft Matter, Vol. 15, Issue 34
    • DOI: 10.1039/c9sm01143a

    Modeling the structure and thermodynamics of high-entropy alloys
    journal, July 2018


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.