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This content will become publicly available on March 25, 2016

Title: Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. Here, the scope of this review includes the monovalent lithium- and sodium-ion chemistries that are currently of the most commercial interest.
 [1] ; ORCiD logo [2] ; ORCiD logo [1]
  1. Univ. of California, San Diego, La Jolla, CA (United States)
  2. Univ. of Maryland, College Park, MD (United States)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
NPG Asia Materials (Online)
Additional Journal Information:
Journal Name: NPG Asia Materials (Online); Journal Volume: 8; Journal Issue: 3; Journal ID: ISSN 1884-4057
Nature Publishing Group Asia
Research Org:
Univ. of California, San Diego, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States