Published January 21, 2005
| Version v1
Journal article
Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore
Description
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
Additional details
Publishing Information
- Journal Title
- Physical Review Letters
- Journal Volume
- 94
- Journal Page Range
- [vp.]
- ISSN
- 0031-9007
- CODEN
- PRLTAO
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 36036565
- Subject category
- S36: MATERIALS SCIENCE;
- Descriptors DEI
- AMORPHOUS STATE; FRENKEL DEFECTS; IRRADIATION; LANTHANUM OXIDES; MOLECULAR DYNAMICS METHOD; ORDER-DISORDER TRANSFORMATIONS; PYROCHLORE; ZIRCONIUM OXIDES
- Descriptors DEC
- CALCULATION METHODS; CHALCOGENIDES; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; LANTHANUM COMPOUNDS; MINERALS; OXIDES; OXYGEN COMPOUNDS; PHASE TRANSFORMATIONS; POINT DEFECTS; RARE EARTH COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VACANCIES; ZIRCONIUM COMPOUNDS
Optional Information
- Contract/Grant/Project number
- 9597; KC0201020; KC0301020; AC06-76RL01830
- Funding organization
- US Department of Energy (United States)
- Secondary number(s)
- PNNL-SA--42790