A full interionic potential for Na(1+x)Zr(2)Si(x)P(3-x)O(12) superionic conductors.
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. Na(1+x)Zr(2)Si(x)P(3-x)O(12) is a typical inorganic solid with ZrO(6) octahedra and (Si/P)O(4) 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.
Kumar
P Padma
PP
Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore - 560012, India.
Yashonath
Subramanian
S