# 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}

}

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DOI: 10.3390/e21020131

DOI: 10.3390/e21020131

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