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First Principles Calculation of the Entropy of Liquid Aluminum

by Michael Widom 1,* and Michael Gao 2,3
Department of Physics, Carnegie Mellon University, Pittsburgh, PA 15217, USA
National Energy Technology Laboratory, Albany, OR 97321, USA
Leidos Research Support Team, P.O. Box 10940, Pittsburgh, PA 15236, USA
Author to whom correspondence should be addressed.
Entropy 2019, 21(2), 131;
Received: 5 December 2018 / Revised: 20 January 2019 / Accepted: 23 January 2019 / Published: 31 January 2019
The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multi-particle correlation functions can be interpreted as a hierarchy of information measures. Utilizing first principles molecular dynamics simulations, we simulate the structure of liquid aluminum to obtain its density, pair and triplet correlation functions, allowing us to approximate the experimentally measured entropy and relate the excess entropy to the information content of the correlation functions. We discuss the accuracy and convergence of the method. View Full-Text
Keywords: Gibbs entropy; Shannon entropy; liquid metal Gibbs entropy; Shannon entropy; liquid metal
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Widom, M.; Gao, M. First Principles Calculation of the Entropy of Liquid Aluminum. Entropy 2019, 21, 131.

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