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Title: Low energy ion-solid interactions and chemistry effects in a series of pyrochlores

Abstract

The effect of chemistry on low energy recoil events was investigated at 10 K for each type of atom in pyrochlores using molecular dynamics simulation. Contour plots of the threshold displacement energy (Ed) in Gd2Zr2O7 have been produced along more than 80 directions for each individual species. The Ed surface for each type of atom in Gd2Zr2O7 is highly anisotropic; Ed of Zr exhibits the largest degree of anisotropy, while that of O8b exhibits the smallest. The recommended values of Ed in Gd2Zr2O7 based on the observed minima are 56, 94 and 25 eV, respectively for Gd, Zr and O. The influence of cation radius on Ed in pyrochlores A2B2O7 (with A-site ranging from Lu3+ to La3+ and B-site ranging from Ti4+ to Ce4+) was also investigated along three directions [100], [110] and [111]. The Ed in pyrochlores strongly depended on the atom type, atom mass, knock-on direction, and lattice position. The defects produced after low energy displacement events included cation antisite defects, cation Frenkel pairs, anion Frenkel pairs, various vacancies and interstitials. Ce doping in pyrochlores may affect the radiation response, because it resulted in drastic changes in cation and anion displacement energies and formation of an unusual typemore » of anti-site defect. This work demonstrates links between Ed and amorphization resistance.« less

Authors:
 [1];  [1];  [2];  [2]; ORCiD logo [3]
  1. School of Nuclear Science and Technology, Lanzhou University, Lanzhou Gansu China
  2. Energy and Environment Directorate, Pacific Northwest National Laboratory, Richland Washington
  3. Department of Nuclear Engineering & Radiological Sciences, University of Michigan, Ann Arbor Michigan
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1373839
Report Number(s):
PNNL-SA-123171
Journal ID: ISSN 0002-7820
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Volume: 100; Journal Issue: 7; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; ceramics; Molecular dynamics simulation; Radiation damage

Citation Formats

Dong, Liyuan, Li, Yuhong, Devanathan, Ram, Setyawan, Wahyu, and Gao, Fei. Low energy ion-solid interactions and chemistry effects in a series of pyrochlores. United States: N. p., 2017. Web. doi:10.1111/jace.14836.
Dong, Liyuan, Li, Yuhong, Devanathan, Ram, Setyawan, Wahyu, & Gao, Fei. Low energy ion-solid interactions and chemistry effects in a series of pyrochlores. United States. doi:10.1111/jace.14836.
Dong, Liyuan, Li, Yuhong, Devanathan, Ram, Setyawan, Wahyu, and Gao, Fei. Mon . "Low energy ion-solid interactions and chemistry effects in a series of pyrochlores". United States. doi:10.1111/jace.14836.
@article{osti_1373839,
title = {Low energy ion-solid interactions and chemistry effects in a series of pyrochlores},
author = {Dong, Liyuan and Li, Yuhong and Devanathan, Ram and Setyawan, Wahyu and Gao, Fei},
abstractNote = {The effect of chemistry on low energy recoil events was investigated at 10 K for each type of atom in pyrochlores using molecular dynamics simulation. Contour plots of the threshold displacement energy (Ed) in Gd2Zr2O7 have been produced along more than 80 directions for each individual species. The Ed surface for each type of atom in Gd2Zr2O7 is highly anisotropic; Ed of Zr exhibits the largest degree of anisotropy, while that of O8b exhibits the smallest. The recommended values of Ed in Gd2Zr2O7 based on the observed minima are 56, 94 and 25 eV, respectively for Gd, Zr and O. The influence of cation radius on Ed in pyrochlores A2B2O7 (with A-site ranging from Lu3+ to La3+ and B-site ranging from Ti4+ to Ce4+) was also investigated along three directions [100], [110] and [111]. The Ed in pyrochlores strongly depended on the atom type, atom mass, knock-on direction, and lattice position. The defects produced after low energy displacement events included cation antisite defects, cation Frenkel pairs, anion Frenkel pairs, various vacancies and interstitials. Ce doping in pyrochlores may affect the radiation response, because it resulted in drastic changes in cation and anion displacement energies and formation of an unusual type of anti-site defect. This work demonstrates links between Ed and amorphization resistance.},
doi = {10.1111/jace.14836},
journal = {Journal of the American Ceramic Society},
issn = {0002-7820},
number = 7,
volume = 100,
place = {United States},
year = {2017},
month = {4}
}

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