| About this Abstract |
| Meeting |
MS&T21: Materials Science & Technology
|
| Symposium
|
Phonon Properties of Materials: Modeling and Experimentation
|
| Presentation Title |
Understanding Ionic Conduction Mechanisms in Glassy Electrolytes Using MD Vibrational Analysis |
| Author(s) |
Cameran Beg, John Kieffer |
| On-Site Speaker (Planned) |
Cameran Beg |
| Abstract Scope |
MD simulations allow one to observe the behavior of all atoms involved in the ionic transport process to elucidate the underlying mechanisms. At Tg and below, cation jumps between adjacent sites are a rare event, invalidating standard measures, such as the mean squared displacements, for the evaluation of cation mobility. We explore an approach for estimating cation mobility based on the analysis of deviatory modes of motion captured by the velocity autocorrelation function, the integral of which yields the diffusion coefficient. A non-zero diffusion coefficient is the consequence of damping of the velocity correlation function. By deconstructing the velocity correlation function and it’s Fourier transform pair via a variant of Prony’s analysis, we establish a working connection between cation mobility and the glass network’s phonon modes toward the development of a materials design criteria for solid-state electrolytes. (Acknowledgement: NSF-DMR 1610742.) |