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Title: Role of interfaces in damage process of irradiated lithium aluminate nanocrystals

Abstract

Molecular dynamics simulations were performed to understand the differences in the response of single crystal and nanocrystalline ?-LiAlO2 to energy deposition by 10 keV Li recoils. The simulations are performed at 573 K and focus on the damage production in the absence of thermal annealing. The grain boundaries in the nanocrystals are found to be amorphous. Analyses of the fate of the beam ions show that the amorphous grain boundaries and differently oriented nanograins increase the number of back-scattered ions and decrease the number of transmitted ions. Damaged regions protruding from the grain boundaries provide a direct evidence of the role of the grain boundaries as scattering centers in collision cascades. The simulations show that the defect density produced in the nanocrystals is about twice that in the single crystals. In both samples, Li defects account for 70% of the defects, demonstrating that LiO4 tetrahedra is much more susceptible to damage than AlO4 tetrahedra. Furthermore, Li defects occur preferentially near grain boundaries. Diffusion simulations confirm the limited thermal diffusion of defects at 573 K, effectively separating the damage production from thermal annealing in the irradiation simulations. Nevertheless, the mean square displacements of grain boundary defects are found to be largermore » than lattice defects and surface defects.« less

Authors:
ORCiD logo [1];  [1]; ORCiD logo [1]
  1. Energy and Environment Directorate Pacific Northwest National Laboratory Richland Washington
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1506687
Report Number(s):
PNNL-SA-131764
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: 102; Journal Issue: 4; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
lithium aluminate, interfaces, irradiation, molecular dynamics, TPBAR, tririum

Citation Formats

Setyawan, Wahyu, Senor, David J., and Devanathan, Ram. Role of interfaces in damage process of irradiated lithium aluminate nanocrystals. United States: N. p., 2018. Web. doi:10.1111/jace.16051.
Setyawan, Wahyu, Senor, David J., & Devanathan, Ram. Role of interfaces in damage process of irradiated lithium aluminate nanocrystals. United States. doi:10.1111/jace.16051.
Setyawan, Wahyu, Senor, David J., and Devanathan, Ram. Thu . "Role of interfaces in damage process of irradiated lithium aluminate nanocrystals". United States. doi:10.1111/jace.16051.
@article{osti_1506687,
title = {Role of interfaces in damage process of irradiated lithium aluminate nanocrystals},
author = {Setyawan, Wahyu and Senor, David J. and Devanathan, Ram},
abstractNote = {Molecular dynamics simulations were performed to understand the differences in the response of single crystal and nanocrystalline ?-LiAlO2 to energy deposition by 10 keV Li recoils. The simulations are performed at 573 K and focus on the damage production in the absence of thermal annealing. The grain boundaries in the nanocrystals are found to be amorphous. Analyses of the fate of the beam ions show that the amorphous grain boundaries and differently oriented nanograins increase the number of back-scattered ions and decrease the number of transmitted ions. Damaged regions protruding from the grain boundaries provide a direct evidence of the role of the grain boundaries as scattering centers in collision cascades. The simulations show that the defect density produced in the nanocrystals is about twice that in the single crystals. In both samples, Li defects account for 70% of the defects, demonstrating that LiO4 tetrahedra is much more susceptible to damage than AlO4 tetrahedra. Furthermore, Li defects occur preferentially near grain boundaries. Diffusion simulations confirm the limited thermal diffusion of defects at 573 K, effectively separating the damage production from thermal annealing in the irradiation simulations. Nevertheless, the mean square displacements of grain boundary defects are found to be larger than lattice defects and surface defects.},
doi = {10.1111/jace.16051},
journal = {Journal of the American Ceramic Society},
issn = {0002-7820},
number = 4,
volume = 102,
place = {United States},
year = {2018},
month = {9}
}

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