Kinetic Monte Carlo paper published in Nat. Commun.

2 Aug 2022

Zeyu (Jerry) Deng’s paper on evaluating ionic transport in mixed polyanionic solid electrolyte systems using kinetic Monte Carlo was published today in Nature Communications. The study constructed a local cluster expansion model based on nudged elastic band calculations, and use kinetic Monte Carlo simulations to evaluate Na transport in Na1+xZr2SixP3-xO12-NaSICON solid electrolyte. Subsequent experimentals found that the highest Na conductivity is achieved around a composition of Na3.4Zr2Si2.4P0.6O12 (0.165 S cm-1 at 473 K), in line with theoretical predictions (0.170 S cm-1 at 473 K for the same composition). The work was led by Prof. Piero Canepa (National University of Singapore), in collaboration with Profs. Anthony K. Cheetham (National University of Singapore and University of California Santa Barbara) and Christian Masquelier (Laboratoire de Réactivité et Chimie des Solides Amiens), and Dr. Sai Gautam Gopalakrishnan.

© Sai Gautam Gopalakrishnan - Powered by Jekyll and adapted from, with inputs from PC.