Molecular dynamic simulation of disorder induced amorphization in pyrochlore

被引：73

作者：

Chartier, A

Meis, C

Crocombette, JP

Weber, WJ

Corrales, LR

机构：

[1] CEA Saclay, DEN, DPC, SCP, F-91191 Gif Sur Yvette, France

[2] INSTN Saclay, UEPEM, F-91191 Gif Sur Yvette, France

[3] CEA Saclay, DEN, DMN, SRMP, F-91991 Gif Sur Yvette, France

[4] Pacific NW Natl Lab, Richland, WA 99352 USA

来源：

PHYSICAL REVIEW LETTERS | 2005年 / 94卷 / 02期

关键词：

D O I：

10.1103/PhysRevLett.94.025505

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

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.

引用

页数：4

共 19 条

[1] Atomistic modeling of displacement cascades in La2Zr2O7 pyrochlore -: art. no. 174102 [J].