Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH 4

Date

Authors

Aeberhard, Phillippe C

Williams, Stephen

Evans, Denis

Refson, Keith

David, William

Publisher

American Physical Society

Abstract

The color-diffusion algorithm is applied to ab initio molecular dynamics simulation of hexagonal LiBH4 to determine the lithium diffusion coefficient and diffusion mechanisms. Even in the best solid lithium ion conductors, the time scale of ion diffusion

Keywords

Keywords: Ab initio; Ab initio molecular dynamics; Ab initio molecular dynamics simulation; Computational costs; Diffusion mechanisms; External fields; Ion diffusion; Linear-response theory; Lithium diffusion; Lithium ion conductors; Mobile species; Non equilibrium

URI

http://hdl.handle.net/1885/62644

Collections

ANU Research Publications

Source

Physical Review Letters

Type

Journal article

Access Statement

Open Access

DOI

10.1103/PhysRevLett.108.095901

Downloads

File

Description

01_Aeberhard_Ab_initio__Nonequilibrium_2012.pdf (1.1 MB)

abcd