Padma Kumar, P. ; Yashonath, Subramanian (2002) A full interionic potential for Na1+xZr2SixP3-xO12 superionic conductors Journal of the American Chemical Society, 124 (15). pp. 3828-3829. ISSN 0002-7863
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Official URL: http://pubs.acs.org/doi/abs/10.1021/ja017356a
Related URL: http://dx.doi.org/10.1021/ja017356a
Abstract
Most inorganic solids are made up of octahedral and tetrahedral units interconnected to give an infinite framework. Use of computer simulation to study these materials has not been as prevalent as in the organic or biomolecules. Na1+xZr2SixP3-xO12 is a typical inorganic solid with ZrO6 octahedra and (Si/P)O4 tetrahedra which are shown along with a few Na+ sites marked M1, M2, and M3. We report here a full interionic potential which reproduces the structure and conductivity of these solids. This augurs well for the study of other inorganic solids.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Chemical Society. |
| ID Code: | 55803 |
| Deposited On: | 19 Aug 2011 05:50 |
| Last Modified: | 19 Aug 2011 05:50 |
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