Universal medium-range order of amorphous metal oxides

We propose that the structure of amorphous metal oxides can be regarded as a dual-dense-random-packing structure, which is a superposition of the dense random packing of metal atoms and that of oxygen atoms. Our ab initio molecular dynamics simulations show that the medium-range order of amorphous H...

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Bibliographic Details
Published in:Physical review letters 2013-10, Vol.111 (15), p.155502-155502, Article 155502
Main Authors: Nishio, Kengo, Miyazaki, Takehide, Nakamura, Hisao
Format: Article
Language:English
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Summary:We propose that the structure of amorphous metal oxides can be regarded as a dual-dense-random-packing structure, which is a superposition of the dense random packing of metal atoms and that of oxygen atoms. Our ab initio molecular dynamics simulations show that the medium-range order of amorphous HfO2, ZrO2, TiO2, In2O3, Ga2O3, Al2O3, and Cu2O is characterized by the pentagonal-bipyramid arrangement of metal atoms and that of oxygen atoms, and prove the validity of our dual-random-sphere-packing model. In other words, we find that the pentagonal medium-range order is universal independent of type of metal oxide.
ISSN:0031-9007
1079-7114
DOI:10.1103/PhysRevLett.111.155502