First Principles Calculation of the Entropy of Liquid Aluminum
Abstract
The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multiparticle 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.
 Authors:

 Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
 National Energy Technology Lab. (NETL), Albany, OR (United States); Leidos Research Support Team, Pittsburgh, PA (United States)
 Publication Date:
 Research Org.:
 National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 OSTI Identifier:
 1493097
 Alternate Identifier(s):
 OSTI ID: 1532657
 Grant/Contract Number:
 89243318CFE000003; SC00014506
 Resource Type:
 Journal Article: Published Article
 Journal Name:
 Entropy
 Additional Journal Information:
 Journal Volume: 21; Journal Issue: 2; Journal ID: ISSN 10994300
 Publisher:
 MDPI
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; Gibbs entropy; Shannon entropy; liquid metal
Citation Formats
Widom, Michael, and Gao, Michael. First Principles Calculation of the Entropy of Liquid Aluminum. United States: N. p., 2019.
Web. doi:10.3390/e21020131.
Widom, Michael, & Gao, Michael. First Principles Calculation of the Entropy of Liquid Aluminum. United States. doi:10.3390/e21020131.
Widom, Michael, and Gao, Michael. Tue .
"First Principles Calculation of the Entropy of Liquid Aluminum". United States. doi:10.3390/e21020131.
@article{osti_1493097,
title = {First Principles Calculation of the Entropy of Liquid Aluminum},
author = {Widom, Michael and Gao, Michael},
abstractNote = {The information required to specify a liquid structure equals, in suitable units, its thermodynamic entropy. Hence, an expansion of the entropy in terms of multiparticle 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.},
doi = {10.3390/e21020131},
journal = {Entropy},
issn = {10994300},
number = 2,
volume = 21,
place = {United States},
year = {2019},
month = {2}
}
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Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
 Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
 Physical Review Letters, Vol. 77, Issue 18, p. 38653868
From ultrasoft pseudopotentials to the projector augmentedwave method
journal, January 1999
 Kresse, G.; Joubert, D.
 Physical Review B, Vol. 59, Issue 3, p. 17581775