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Short-range structure of vitreous P$$_{2}$$O$$_{5}$$ by MD simulation

Suzuki, Yoshihiro*; Takase, Keiichi*; Akiyama, Isao*; Suzuya, Kentaro; Umesaki, Norimasa*; Otori, Norikazu*

We have performed the molecular dynamics (MD) simulations for vitreous P$$_{2}$$O$$_{5}$$ using isotropic pair potentials composed only of coulombic and repulsive interaction. The obtained P-O pair distribution function reproduced the two peaks expected from the results of neutron diffraction experiments, in the nearest-neighbor P-O correlation. The neutron-weighted real-space correlation function were also in semi-quantitative agreement with that from the experimental results. The distribution of coordination number for O around P and P around O showed that most P atoms form tetrahedral PO$$_{4}$$ units in the glass and three-fifths of O atoms are bridging oxygen, O$$_{B}$$, and the others are terminal one, O$$_{T}$$. The pair distribution functions for P-O$$_{B}$$ and P-O$$_{T}$$ clarified the PO$$_{4}$$ units have three long P-O$$_{B}$$ bonds and one short P-O$$_{T}$$ bond. We have concluded that the short-range structure for vitreous P$$_{2}$$O$$_{5}$$ agrees well with the picture derived from many experiments.

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Category:Materials Science, Multidisciplinary

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