Nanosecond quantum molecular dynamics simulations of the lithium superionic conductor Li4xGe1xPxS4

Shinya Nishino, Takeo Fujiwara, and Hisatsugu Yamasaki
Phys. Rev. B 90, 024303 – Published 18 July 2014

Abstract

The microscopic origin of high conductivity at room temperatures in lithium superionic conductors has remained a fundamental unsolved problem, although the recent discovery of Li10GeP2S12 was a great step toward the application of solid electrolytes. We achieve long-time (2-ns) tight-binding molecular dynamics simulations of Li4xGe1xPxS4 and observe the diffusion process where lithium atoms collectively hop into neighboring lithium sites by kicking the lithium atoms occupying these sites out. Furthermore, it is found that excess lithium atoms or doped lithium vacancies trigger a new diffusion process and drastically reduce the activation energy. We discuss the dynamic properties of lithium atoms in these materials, such as the diffusion constant, the activation energy, and the diffusion path.

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  • Received 14 November 2013
  • Revised 4 June 2014

DOI:https://doi.org/10.1103/PhysRevB.90.024303

©2014 American Physical Society

Authors & Affiliations

Shinya Nishino* and Takeo Fujiwara

  • Center for Research and Development of Higher Education, The University of Tokyo, 7-3-1 Hongo, Bunkyou-ku, Tokyo 113-0033, Japan

Hisatsugu Yamasaki

  • Battery Research Division, Toyota Motor Corporation, Mishuku, Susono, Shizuoka 410-1193, Japan

  • *nishino@coral.t.u-tokyo.ac.jp
  • fujiwara@coral.t.u-tokyo.ac.jp
  • hisa@ymsk.tec.toyota.co.jp

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Issue

Vol. 90, Iss. 2 — 1 July 2014

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