Density functional theory study of cerium deuterides

Bjorgaard, Josiah August; Hammerberg, James Edward; Sheppard, Daniel Glen

doi:10.1063/1.5044844

Title: Density functional theory study of cerium deuterides

Journal Article · Tue Jul 03 00:00:00 EDT 2018 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.5044844· OSTI ID:1565845

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

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.

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

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

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

OSTI ID:: 1565845

Report Number(s):: LA-UR-17-27804; TRN: US2000908

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

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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References (17)

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36 MATERIALS SCIENCE
Cerium
Quantum molecular dynamics
diffusion
hydride
viscosity
liquid metal
ejecta

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