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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.)
Proceedings Inclusion? Undecided


Experimental and Computational Thermal Conductivity Reduction in Single Crystal Thorium Dioxide from Lattice Defects
High-temperature Heat Transport in Anharmonic Systems at the Nanoscale
Phonons and Twisting Symmetries in Non-symmorphic Materials
Tailoring Thermal Transport in Insulators Using Energetic Ions
Transfer Learning for Phonon and Thermal Property Predictions
Understanding Ionic Conduction Mechanisms in Glassy Electrolytes Using MD Vibrational Analysis

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