skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. 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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

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
  • DOI: 10.1103/PhysRevLett.77.3865

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999