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.
- 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; TRN: US2000908
- 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. https://doi.org/10.1063/1.5044844
Bjorgaard, Josiah August, Hammerberg, James Edward, and Sheppard, Daniel Glen. Tue .
"Density functional theory study of cerium deuterides". United States. https://doi.org/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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