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Title: Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study

Abstract

In this study, the response of titanate pyrochlores (A 2Ti 2O 7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O 2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.

Authors:
 [1];  [2];  [3];  [1];  [4]
  1. University of Electronic Science and Technology of China (UESTC), Chengdu (China)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Univ. of New South Wales, Sydney, NSW (Australia)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1265302
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 5; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Irradiation effects; Electronic excitation; Amorphization; Pyrochlores

Citation Formats

Xiao, Haiyan Y., Weber, William J., Zhang, Yanwen, Zu, X. T., and Li, Sean. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study. United States: N. p., 2015. Web. doi:10.1038/srep08265.
Xiao, Haiyan Y., Weber, William J., Zhang, Yanwen, Zu, X. T., & Li, Sean. Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study. United States. doi:10.1038/srep08265.
Xiao, Haiyan Y., Weber, William J., Zhang, Yanwen, Zu, X. T., and Li, Sean. Mon . "Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study". United States. doi:10.1038/srep08265. https://www.osti.gov/servlets/purl/1265302.
@article{osti_1265302,
title = {Electronic excitation induced amorphization in titanate pyrochlores: an ab initio molecular dynamics study},
author = {Xiao, Haiyan Y. and Weber, William J. and Zhang, Yanwen and Zu, X. T. and Li, Sean},
abstractNote = {In this study, the response of titanate pyrochlores (A2Ti2O7, A = Y, Gd and Sm) to electronic excitation is investigated utilizing an ab initio molecular dynamics method. All the titanate pyrochlores are found to undergo a crystalline-to-amorphous structural transition under a low concentration of electronic excitations. The transition temperature at which structural amorphization starts to occur depends on the concentration of electronic excitations. During the structural transition, O2-like molecules are formed, and this anion disorder further drives cation disorder that leads to an amorphous state. This study provides new insights into the mechanisms of amorphization in titanate pyrochlores under laser, electron and ion irradiations.},
doi = {10.1038/srep08265},
journal = {Scientific Reports},
number = ,
volume = 5,
place = {United States},
year = {Mon Feb 09 00:00:00 EST 2015},
month = {Mon Feb 09 00:00:00 EST 2015}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 11 works
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Works referenced in this record:

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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