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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; 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. 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:

Neutron diffraction study of nonstoichiometric cerium hydride
journal, March 1972

  • Cheetham, A. K.; Fender, B. E. F.
  • Journal of Physics C: Solid State Physics, Vol. 5, Issue 5
  • DOI: 10.1088/0022-3719/5/5/003

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

The viscosity of liquid metals and an empirical relationship between their activation energy of viscosity and their melting points
journal, December 1961


The kinetics and mechanism of cerium hydride formation
journal, January 1993


Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics
journal, July 2009


Dynamical and transport properties of liquid gallium at high pressures
journal, June 2015


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


Origin of fast ion diffusion in super-ionic conductors
journal, June 2017

  • He, Xingfeng; Zhu, Yizhou; Mo, Yifei
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15893

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Quantum molecular dynamics simulations of transport properties in liquid and dense-plasma plutonium
journal, February 2011


Pure H- conduction in oxyhydrides
journal, March 2016


Ab initio molecular dynamics for open-shell transition metals
journal, November 1993


Ejecta Transport, Breakup and Conversion
journal, April 2017

  • Buttler, W. T.; Lamoreaux, S. K.; Schulze, R. K.
  • Journal of Dynamic Behavior of Materials, Vol. 3, Issue 2
  • DOI: 10.1007/s40870-017-0114-6

Melting curve determination for cerium up to 30 GPa
conference, January 1994

  • Sitaud, B.; Péré, J.; Thévenin, Th.
  • High-pressure science and technology—1993, AIP Conference Proceedings
  • DOI: 10.1063/1.46319

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


Using density functional theory to study hydrogen diffusion in metals: A brief overview
journal, October 2007


The liquid densities of cerium and neodymium metals
journal, June 1966


Estimating the Viscosity Coefficient of Liquid Metals from Vibration-Transit Theory
conference, January 2006

  • Chisolm, Eric
  • SHOCK COMPRESSION OF CONDENSED MATTER - 2005: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter, AIP Conference Proceedings
  • DOI: 10.1063/1.2263263