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Title: Molecular dynamics investigation of threshold displacement energies in CaF 2

Abstract

Understanding the propagation of radiation damage in a material is paramount to predicting the material damage effects. To date, no current literature has investigated the Threshold Displacement Energy (TDE) of Ca and F atoms in CaF 2 through molecular dynamics and simulated statistical analysis. A set of interatomic potentials between Ca-Ca, F-F, and F-Ca were splined, fully characterizing a pure CaF 2 simulation cell, by using published Born-Mayer-Huggins, standard ZBL, and Coulomb potentials, with a resulting structure within 1% of standard density and published lattice constants. Using this simulation cell, molecular dynamics simulations were performed with LAMMPS using a simulation that randomly generated 500 Ca and F PKA directions for each incremental set of energies, and a simulation in each of the [1 0 0], [1 1 0], and [1 1 1] directions with 500 trials for each incremental energy. MD simulations of radiation damage in CaF 2 are carried out using F and Ca PKAs, with energies ranging from 2 to 200 eV. Probabilistic determinations of the TDE and Threshold Vacancy Energy (TVE) of Ca and F atoms in CaF 2 were performed, as well as examining vacancy, interstitial, and antisite production rates over the range of PKA energies.more » Many more F atoms were displaced from both PKA species, and though F recombination appears more probable than Ca recombination, F vacancy numbers are higher. In conclusion, the higher number of F vacancies than Ca vacancies suggests F Frenkel pairs dominate CaF 2 damage.« less

Authors:
 [1];  [2];  [3];  [4]
  1. Univ. of New Mexico, Albuquerque, NM (United States); Air Force Nuclear Weapons Center, Albuquerque, NM (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  3. Idaho National Lab. (INL), Idaho Falls, ID (United States); Canadian Nuclear Lab., Chalk River, ON (Canada)
  4. Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1574439
Report Number(s):
SAND-2019-12521J
Journal ID: ISSN 0927-0256; 680417
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 172; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Molecular dynamics; Threshold displacement energies; Radiation damage; Calcium fluoride

Citation Formats

Morris, Joseph, Cowen, Benjamin J., Teysseyre, S., and Hecht, Adam A. Molecular dynamics investigation of threshold displacement energies in CaF2. United States: N. p., 2019. Web. doi:10.1016/j.commatsci.2019.109293.
Morris, Joseph, Cowen, Benjamin J., Teysseyre, S., & Hecht, Adam A. Molecular dynamics investigation of threshold displacement energies in CaF2. United States. doi:10.1016/j.commatsci.2019.109293.
Morris, Joseph, Cowen, Benjamin J., Teysseyre, S., and Hecht, Adam A. Fri . "Molecular dynamics investigation of threshold displacement energies in CaF2". United States. doi:10.1016/j.commatsci.2019.109293.
@article{osti_1574439,
title = {Molecular dynamics investigation of threshold displacement energies in CaF2},
author = {Morris, Joseph and Cowen, Benjamin J. and Teysseyre, S. and Hecht, Adam A.},
abstractNote = {Understanding the propagation of radiation damage in a material is paramount to predicting the material damage effects. To date, no current literature has investigated the Threshold Displacement Energy (TDE) of Ca and F atoms in CaF2 through molecular dynamics and simulated statistical analysis. A set of interatomic potentials between Ca-Ca, F-F, and F-Ca were splined, fully characterizing a pure CaF2 simulation cell, by using published Born-Mayer-Huggins, standard ZBL, and Coulomb potentials, with a resulting structure within 1% of standard density and published lattice constants. Using this simulation cell, molecular dynamics simulations were performed with LAMMPS using a simulation that randomly generated 500 Ca and F PKA directions for each incremental set of energies, and a simulation in each of the [1 0 0], [1 1 0], and [1 1 1] directions with 500 trials for each incremental energy. MD simulations of radiation damage in CaF2 are carried out using F and Ca PKAs, with energies ranging from 2 to 200 eV. Probabilistic determinations of the TDE and Threshold Vacancy Energy (TVE) of Ca and F atoms in CaF2 were performed, as well as examining vacancy, interstitial, and antisite production rates over the range of PKA energies. Many more F atoms were displaced from both PKA species, and though F recombination appears more probable than Ca recombination, F vacancy numbers are higher. In conclusion, the higher number of F vacancies than Ca vacancies suggests F Frenkel pairs dominate CaF2 damage.},
doi = {10.1016/j.commatsci.2019.109293},
journal = {Computational Materials Science},
number = C,
volume = 172,
place = {United States},
year = {2019},
month = {10}
}

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