Cluster-Variation Method for the Triangular Lattice Gas [Part] 1. Three-Sublattice Point Approximation Page: 4 of 24
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A triangular lattice gas model for the problem of ordering
of Li ions in the system Li TiS2 was recently proposed by
Thompson 1 and studied by Berlinsky et al. through a renor-
malization group calculation. In this and the following
paper (hereafter referred to as II) we use Kikuchi's v cluster-
variation method to explore the problem further, including
a discussion of the effects of three-body potentials on
thermodynamic functions and on the order-disorder phase diagram.
Lithium has been intercalated into the layered transition-
metal dichalcogenides (represented by MX2, where M is a
transition metal and X a chalcogen) to form compounds of the
type Li MX2 (0<x<1), that have found use as cathodes in bat-
teries. The system LixTiS2 has been particularly successful
due to its reversibility and rapid lithium self-diffusion.
In LixTiS2, Li ions reside between two TiS2 layers, at
sites which make themselves a two dimensional triangular
network (these are the octahedral sites found between the
two-dimensional triangular layers of sulphur, each S layer
belonging to a different S-Ti-S sandwich). The practical
uses of this material have prompted a large number of exper-
iments including chemical, electrochemical and nuclear
magnetic resonance studies.
Thompson has performed accurate measurements of the
voltage V versus concentration x relationship in the elec-
trochemical cell where Li TiS is produced. The data showed
well defined peaks in the incremental capacity (-3x/3V) at
constant temperature, the main peaks appearing at x=1/9,
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Osorio, R. & Falicov, L. M. Cluster-Variation Method for the Triangular Lattice Gas [Part] 1. Three-Sublattice Point Approximation, article, August 1, 1980; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc844495/m1/4/: accessed September 22, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.