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Title: Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores

Abstract

Molecular dynamics simulations of low-energy displacements in titanate pyrochlores have been carried out along three main directions, to determineE dfor A, Ti and O, corresponding defect configurations, and defect formation dynamics.

Authors:
 [1];  [2];  [1];  [2]; ORCiD logo [3]
  1. School of Nuclear Science and Technology; Lanzhou University; Lanzhou; China
  2. Energy and Environment Directorate; Pacific Northwest National Laboratory; Richland; USA
  3. Department of Nuclear Engineering & Radiological Sciences; University of Michigan; Ann Arbor; USA
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1372966
Report Number(s):
PNNL-SA-125690
Journal ID: ISSN 2046-2069; RSCACL
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
RSC Advances
Additional Journal Information:
Journal Volume: 7; Journal Issue: 56; Journal ID: ISSN 2046-2069
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Dong, Liyuan, Setyawan, Wahyu, Li, Yuhong, Devanathan, Ram, and Gao, Fei. Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores. United States: N. p., 2017. Web. doi:10.1039/c7ra04699e.
Dong, Liyuan, Setyawan, Wahyu, Li, Yuhong, Devanathan, Ram, & Gao, Fei. Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores. United States. doi:10.1039/c7ra04699e.
Dong, Liyuan, Setyawan, Wahyu, Li, Yuhong, Devanathan, Ram, and Gao, Fei. Sun . "Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores". United States. doi:10.1039/c7ra04699e.
@article{osti_1372966,
title = {Molecular dynamics simulation of low-energy recoil events in titanate pyrochlores},
author = {Dong, Liyuan and Setyawan, Wahyu and Li, Yuhong and Devanathan, Ram and Gao, Fei},
abstractNote = {Molecular dynamics simulations of low-energy displacements in titanate pyrochlores have been carried out along three main directions, to determineEdfor A, Ti and O, corresponding defect configurations, and defect formation dynamics.},
doi = {10.1039/c7ra04699e},
journal = {RSC Advances},
issn = {2046-2069},
number = 56,
volume = 7,
place = {United States},
year = {2017},
month = {1}
}

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