Role of Framework Flexibility in Ion Transport: A Molecular Dynamics Study of LiM2IV(PO4)(3)

K Pramanik and K Sau and PP Kumar, JOURNAL OF PHYSICAL CHEMISTRY C, 124, 4001-4009 (2020).

DOI: 10.1021/acs.jpcc.9b11624

Molecular dynamics (MD) simulations have been carried out on fast-ion- conducting LiM2IV(PO4)(3), where M-IV = Zr, Hf, Sn, and Ti, having a NASICON structure. The structural parameters and variation in Li+ conductivity across the series are in good qualitative agreement with earlier experimental reports. The salient feature of the present study is that it reveals a very interesting dynamical correlation between the mobile Li+ ions and the M-2(IV)(PO4)(3)(-) framework. It is demonstrated that this correlated motion contributes significantly to facilitate Li+ transport in the matrix.

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