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Literature DB >> 15698192

Molecular dynamic simulation of disorder induced amorphization in pyrochlore.

A Chartier¹, C Meis, J-P Crocombette, W J Weber, L R Corrales.

Abstract

The defect accumulation mechanism 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-fluorite-amorphous sequence. Present results consequently provide atomic-level interpretation to previous experimental irradiation observations of the two-step phase transition.

Entities: Chemical

Year: 2005 PMID： 15698192 DOI： 10.1103/PhysRevLett.94.025505

Source DB: PubMed Journal: Phys Rev Lett ISSN： 0031-9007 Impact factor: 9.161

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Cited

5 in total

1. Thermophysical and anion diffusion properties of (U _x ,Th_1-x )O_2.

Authors: Michael W D Cooper; Samuel T Murphy; Paul C M Fossati; Michael J D Rushton; Robin W Grimes
Journal: Proc Math Phys Eng Sci Date: 2014-11-08 Impact factor: 2.704

2. Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics.

Authors: Romain Perriot; Blas P Uberuaga; Richard J Zamora; Danny Perez; Arthur F Voter
Journal: Nat Commun Date: 2017-09-20 Impact factor: 14.919

Molecular dynamic simulation of disorder induced amorphization in pyrochlore.

1. Thermophysical and anion diffusion properties of (U _x ,Th_1-x )O_2.

2. Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics.

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

4. Effect of structure and composition on the electronic excitation induced amorphization of La₂Ti_2-xZr_xO₇ ceramics.

5. Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation.

Molecular dynamic simulation of disorder induced amorphization in pyrochlore.

1. Thermophysical and anion diffusion properties of (U x ,Th1-x )O2.

2. Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics.

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

4. Effect of structure and composition on the electronic excitation induced amorphization of La2Ti2-xZrxO7 ceramics.

5. Origins of the change in mechanical strength of silicon/gold nanocomposites during irradiation.

1. Thermophysical and anion diffusion properties of (U _x ,Th_1-x )O_2.

4. Effect of structure and composition on the electronic excitation induced amorphization of La₂Ti_2-xZr_xO₇ ceramics.