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Title: 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 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.

Authors:
 [1];  [2]
  1. Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
  2. 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) (SC-22)
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 1099-4300
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 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.},
doi = {10.3390/e21020131},
journal = {Entropy},
issn = {1099-4300},
number = 2,
volume = 21,
place = {United States},
year = {2019},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.3390/e21020131

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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. 3865-3868
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From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999