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Title: Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore

Abstract

The defect accumulation of amorphization has been studied for the La2Zr2O7 pyrochlore by means of classical molecular dynamic simulations. Present calculations show that the accumulation of cation Frenkel pairs is the main driving parameter for the amorphization process, while the oxygen atoms simply rearrange around cations. Under Frenkel pair accumulation, the structure follows the pyrochlore-amorphous sequence. Present results consequently provide atomic-level interpretation to previous experimental irradiation observations of the two-step phase transitions.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15011271
Report Number(s):
PNNL-SA-42790
Journal ID: ISSN 0031-9007; PRLTAO; 9597; KC0201020; KC0301020; TRN: US0500960
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 94; Other Information: PBD: 21 Jan 2005; Journal ID: ISSN 0031-9007
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; IRRADIATION; PYROCHLORE; MOLECULAR DYNAMICS METHOD; ORDER-DISORDER TRANSFORMATIONS; AMORPHOUS STATE; LANTHANUM OXIDES; ZIRCONIUM OXIDES; FRENKEL DEFECTS; ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY

Citation Formats

Chartier, Alain, Meis, Constantin, Crocombette, J.-P., Weber, William J., and Corrales, Louis R. Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore. United States: N. p., 2005. Web. doi:10.1103/PhysRevLett.94.025505.
Chartier, Alain, Meis, Constantin, Crocombette, J.-P., Weber, William J., & Corrales, Louis R. Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore. United States. doi:10.1103/PhysRevLett.94.025505.
Chartier, Alain, Meis, Constantin, Crocombette, J.-P., Weber, William J., and Corrales, Louis R. Fri . "Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore". United States. doi:10.1103/PhysRevLett.94.025505.
@article{osti_15011271,
title = {Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore},
author = {Chartier, Alain and Meis, Constantin and Crocombette, J.-P. and Weber, William J. and Corrales, Louis R.},
abstractNote = {The defect accumulation of amorphization has been studied for the La2Zr2O7 pyrochlore by means of classical molecular dynamic simulations. Present calculations show that the accumulation of cation Frenkel pairs is the main driving parameter for the amorphization process, while the oxygen atoms simply rearrange around cations. Under Frenkel pair accumulation, the structure follows the pyrochlore-amorphous sequence. Present results consequently provide atomic-level interpretation to previous experimental irradiation observations of the two-step phase transitions.},
doi = {10.1103/PhysRevLett.94.025505},
journal = {Physical Review Letters},
issn = {0031-9007},
number = ,
volume = 94,
place = {United States},
year = {2005},
month = {1}
}