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

Xiao, Haiyan Y.; Weber, William J.; Zhang, Yanwen; Zu, X. T.; Li, Sean

doi:10.1038/srep08265

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

Journal Article · Mon Feb 09 00:00:00 EST 2015 · Scientific Reports

DOI:https://doi.org/10.1038/srep08265· OSTI ID:1265302

Xiao, Haiyan Y. ^[1]; Weber, William J. ^[2]; Zhang, Yanwen ^[3]; Zu, X. T. ^[1]; Li, Sean ^[4]

University of Electronic Science and Technology of China (UESTC), Chengdu (China)
Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of New South Wales, Sydney, NSW (Australia)

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1265302

Journal Information:: Scientific Reports, Vol. 5; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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

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