Information Entropy of Liquid Metals

Gao, M. C.; Widom, M.

doi:10.1021/acs.jpcb.7b10723

Title: Information Entropy of Liquid Metals

Journal Article · 20 February 2018 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI: https://doi.org/10.1021/acs.jpcb.7b10723 · OSTI ID:1478391

Gao, M. C. ^[1];

^[2]

National Energy Technology Lab. (NETL), Albany, OR (United States); AECOM, Albany, OR (United States)
Carnegie Mellon Univ., Pittsburgh, PA (United States)

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.

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Research Organization:: National Energy Technology Lab. (NETL), Albany, OR (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

Grant/Contract Number:: SC0014506; FE0004000

OSTI ID:: 1478391

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 122, Issue 13; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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Cited By (2)

Mutual information does not detect growing correlations in the propensity of a model molecular liquid Tripodo, Antonio; Giuntoli, Andrea; Malvaldi, Marco Soft Matter, Vol. 15, Issue 34 https://doi.org/10.1039/c9sm01143a	journal	January 2019
Modeling the structure and thermodynamics of high-entropy alloys Widom, Michael Journal of Materials Research, Vol. 33, Issue 19 https://doi.org/10.1557/jmr.2018.222	journal	July 2018