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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:
;
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:  
SC00014506; 89243318CFE000003
Resource Type:
Published Article
Journal Name:
Entropy
Additional Journal Information:
Journal Name: Entropy Journal Volume: 21 Journal Issue: 2; Journal ID: ISSN 1099-4300
Publisher:
MDPI AG
Country of Publication:
Switzerland
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. Switzerland: N. p., 2019. Web. doi:10.3390/e21020131.
Widom, Michael, & Gao, Michael. First Principles Calculation of the Entropy of Liquid Aluminum. Switzerland. doi:10.3390/e21020131.
Widom, Michael, and Gao, Michael. Thu . "First Principles Calculation of the Entropy of Liquid Aluminum". Switzerland. 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},
number = 2,
volume = 21,
place = {Switzerland},
year = {2019},
month = {1}
}

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

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