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.
Revised: February 25, 2005 |
Published: January 21, 2005
Citation
Chartier A., C. Meis, J. Crocombette, W.J. Weber, and L.R. Corrales. 2005.Molecular Dynamic Simulation of Disorder Induced Amorphization in Pyrochlore.Physical Review Letters 94.PNNL-SA-42790.