Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore
Journal Article
·
· Physical Review Letters
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.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Laboratory (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 15011271
- Report Number(s):
- PNNL-SA-42790; PRLTAO; 9597; KC0201020; KC0301020; TRN: US0500960
- Journal Information:
- Physical Review Letters, Vol. 94; Other Information: PBD: 21 Jan 2005; ISSN 0031-9007
- Country of Publication:
- United States
- Language:
- English
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