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Title: The effect of electron-ion coupling on radiation damage simulations of a pyrochlore waste form.

Abstract

We have performed molecular dynamics simulations of cascade damage in the gadolinium pyrochlore Gd{sub 2}Zr{sub 2}O{sub 7}, comparing results obtained from traditional methodologies that ignore the effect of electron-ion interactions with a 'two-temperature model' in which the electronic subsystem is modeled using a diffusion equation to determine the electronic temperature. We find that the electron-ion interaction friction coefficient {gamma}{sub p} is a significant parameter in determining the behavior of the system following the formation of the primary knock-on atom (here, a U{sup 3+} ion). The mean final U{sup 3+} displacement and the number of defect atoms formed is shown to decrease uniformly with increasing {gamma}{sub p}; however, other properties, such as the final equilibrium temperature and the oxygen-oxygen radial distribution function show a more complicated dependence on {gamma}{sub p}.

Authors:
 [1]; ; ;
  1. (Sandia National Laboratories, Carlsbad, NM)
Publication Date:
Research Org.:
Sandia National Laboratories
Sponsoring Org.:
USDOE
OSTI Identifier:
974414
Report Number(s):
SAND2009-6892
TRN: US1002716
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
12 MANAGEMENT OF RADIOACTIVE WASTES, AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES; ATOMS; DEFECTS; DIFFUSION EQUATIONS; ELECTRON-ION COUPLING; FRICTION; GADOLINIUM; KNOCK-ON; PYROCHLORE; RADIATIONS; SPATIAL DISTRIBUTION; WASTE FORMS; Gadolinium.; Ion flow dynamics.

Citation Formats

Ismail, Ahmed E., Foiles, Stephen Martin, Greathouse, Jeffery A., and Crozier, Paul Stewart. The effect of electron-ion coupling on radiation damage simulations of a pyrochlore waste form.. United States: N. p., 2009. Web. doi:10.2172/974414.
Ismail, Ahmed E., Foiles, Stephen Martin, Greathouse, Jeffery A., & Crozier, Paul Stewart. The effect of electron-ion coupling on radiation damage simulations of a pyrochlore waste form.. United States. doi:10.2172/974414.
Ismail, Ahmed E., Foiles, Stephen Martin, Greathouse, Jeffery A., and Crozier, Paul Stewart. Sun . "The effect of electron-ion coupling on radiation damage simulations of a pyrochlore waste form.". United States. doi:10.2172/974414. https://www.osti.gov/servlets/purl/974414.
@article{osti_974414,
title = {The effect of electron-ion coupling on radiation damage simulations of a pyrochlore waste form.},
author = {Ismail, Ahmed E. and Foiles, Stephen Martin and Greathouse, Jeffery A. and Crozier, Paul Stewart},
abstractNote = {We have performed molecular dynamics simulations of cascade damage in the gadolinium pyrochlore Gd{sub 2}Zr{sub 2}O{sub 7}, comparing results obtained from traditional methodologies that ignore the effect of electron-ion interactions with a 'two-temperature model' in which the electronic subsystem is modeled using a diffusion equation to determine the electronic temperature. We find that the electron-ion interaction friction coefficient {gamma}{sub p} is a significant parameter in determining the behavior of the system following the formation of the primary knock-on atom (here, a U{sup 3+} ion). The mean final U{sup 3+} displacement and the number of defect atoms formed is shown to decrease uniformly with increasing {gamma}{sub p}; however, other properties, such as the final equilibrium temperature and the oxygen-oxygen radial distribution function show a more complicated dependence on {gamma}{sub p}.},
doi = {10.2172/974414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Nov 01 00:00:00 EDT 2009},
month = {Sun Nov 01 00:00:00 EDT 2009}
}

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