## Density functional theory study of cerium deuterides

## Abstract

Here, we present a density functional theory study of cerium deuterides, varying deuterium content and temperature. Results are discussed in relation to ejecta experiments recently described in [J. Dynam. Mat. Behav. 1, 12 (2017)]. Using quantum molecular dynamics, we calculate diffusion coefficients, radial distribution functions, and heat capacities of these materials. Properties are calculated over temperatures ranging from 500-4000K at near ambient pressure and at 2.37 fold compression. We find that deuterium diffusion occurs rapidly accross this temperature and compression region and that heat capacity calculations are in agreement with approximations made in experiments. For cerium metal, a comparison of self-diffusion coefficient and viscosity with experimental data and analytical models shows excellent agreement. Lastly, we discuss the stucture of cerium deuterides with respect to radial distribution functions and provide fitted equations for diffusion coefficients over temperature.

- 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 Laboratory Directed Research and Development (LDRD) Program

- OSTI Identifier:
- 1565845

- Report Number(s):
- LA-UR-17-27804

Journal ID: ISSN 0094-243X

- Grant/Contract Number:
- 89233218CNA000001; AC52-06NA25396

- Resource Type:
- Accepted Manuscript

- Journal Name:
- AIP Conference Proceedings

- Additional Journal Information:
- Journal Volume: 1979; Conference: SHOCK COMPRESSION OF CONDENSED MATTER, St. Louis, MO (United States), 9-14 July 2014; Journal ID: ISSN 0094-243X

- Publisher:
- American Institute of Physics (AIP)

- Country of Publication:
- United States

- Language:
- English

- Subject:
- 36 MATERIALS SCIENCE; Cerium; Quantum molecular dynamics; diffusion; hydride; viscosity; liquid metal; ejecta

### Citation Formats

```
Bjorgaard, Josiah August, Hammerberg, James Edward, and Sheppard, Daniel Glen. Density functional theory study of cerium deuterides. United States: N. p., 2018.
Web. doi:10.1063/1.5044844.
```

```
Bjorgaard, Josiah August, Hammerberg, James Edward, & Sheppard, Daniel Glen. Density functional theory study of cerium deuterides. United States. doi:10.1063/1.5044844.
```

```
Bjorgaard, Josiah August, Hammerberg, James Edward, and Sheppard, Daniel Glen. Tue .
"Density functional theory study of cerium deuterides". United States. doi:10.1063/1.5044844. https://www.osti.gov/servlets/purl/1565845.
```

```
@article{osti_1565845,
```

title = {Density functional theory study of cerium deuterides},

author = {Bjorgaard, Josiah August and Hammerberg, James Edward and Sheppard, Daniel Glen},

abstractNote = {Here, we present a density functional theory study of cerium deuterides, varying deuterium content and temperature. Results are discussed in relation to ejecta experiments recently described in [J. Dynam. Mat. Behav. 1, 12 (2017)]. Using quantum molecular dynamics, we calculate diffusion coefficients, radial distribution functions, and heat capacities of these materials. Properties are calculated over temperatures ranging from 500-4000K at near ambient pressure and at 2.37 fold compression. We find that deuterium diffusion occurs rapidly accross this temperature and compression region and that heat capacity calculations are in agreement with approximations made in experiments. For cerium metal, a comparison of self-diffusion coefficient and viscosity with experimental data and analytical models shows excellent agreement. Lastly, we discuss the stucture of cerium deuterides with respect to radial distribution functions and provide fitted equations for diffusion coefficients over temperature.},

doi = {10.1063/1.5044844},

journal = {AIP Conference Proceedings},

number = ,

volume = 1979,

place = {United States},

year = {2018},

month = {7}

}

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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

##
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

journal, July 1996

- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50

##
*Ab initio*molecular dynamics for liquid metals

journal, January 1993

- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561

##
Efficient iterative schemes for *ab initio* total-energy calculations using a plane-wave basis set

journal, October 1996

- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186

##
From ultrasoft pseudopotentials to the projector augmented-wave method

journal, January 1999

- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775