## Multiphase aluminum equations of state via density functional theory

## Abstract

We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide a slightly modified equation of state for the aluminum 6061 alloy.

- Authors:

- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

- Publication Date:

- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)

- OSTI Identifier:
- 1414090

- Alternate Identifier(s):
- OSTI ID: 1328447

- Report Number(s):
- LA-UR-16-22318

Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1800625

- Grant/Contract Number:
- AC52-06NA25396

- Resource Type:
- Accepted Manuscript

- Journal Name:
- Physical Review B

- Additional Journal Information:
- Journal Volume: 94; Journal Issue: 14; Journal ID: ISSN 2469-9950

- Publisher:
- American Physical Society (APS)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; aluminum; equation of state; density functional theory

### Citation Formats

```
Sjostrom, Travis, Crockett, Scott, and Rudin, Sven. Multiphase aluminum equations of state via density functional theory. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.94.144101.
```

```
Sjostrom, Travis, Crockett, Scott, & Rudin, Sven. Multiphase aluminum equations of state via density functional theory. United States. doi:10.1103/PhysRevB.94.144101.
```

```
Sjostrom, Travis, Crockett, Scott, and Rudin, Sven. Mon .
"Multiphase aluminum equations of state via density functional theory". United States. doi:10.1103/PhysRevB.94.144101. https://www.osti.gov/servlets/purl/1414090.
```

```
@article{osti_1414090,
```

title = {Multiphase aluminum equations of state via density functional theory},

author = {Sjostrom, Travis and Crockett, Scott and Rudin, Sven},

abstractNote = {We have performed density functional theory (DFT) based calculations for aluminum in extreme conditions of both pressure and temperature, up to five times compressed ambient density, and over 1 000 000 K in temperature. In order to cover such a domain, DFT methods including phonon calculations, quantum molecular dynamics, and orbital-free DFT are employed. Our results are then used to construct a SESAME equation of state for the aluminum 1100 alloy, encompassing the fcc, hcp, and bcc solid phases as well as the liquid regime. We also provide extensive comparison with experiment, and based on this we also provide a slightly modified equation of state for the aluminum 6061 alloy.},

doi = {10.1103/PhysRevB.94.144101},

journal = {Physical Review B},

number = 14,

volume = 94,

place = {United States},

year = {2016},

month = {10}

}

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