Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The Effect of Tetrahedral versus Octahedral Network-Blocking Atom
  Substitutions on Lithium Ion Conduction in LLZO Garnet   Molecular dynamics calculations are carried out on pure, Al-substituted, and
In-substituted LLZO. The calculations show that the tendency of Al to occupy
the 24d sites in LLZO lithium ion conductors is hypothesized here to negatively
impact ionic conductivity. The room-temperature ionic conductivity of In-LLZO,
in which the In resides at the 48g sites, is predicted to be an order of
magnitude higher than Al-LLZO. Consideration of the simple tetrahedral topology
of the lithium ion conduction network suggests that the increased conductivity
arises because the 48g site sits at a bridge in the lithium ion conduction
network. An immobile ion residing in this location blocks fewer lithium
conduction pathways than an ion, such as Al, that preferentially occupies the
24d site located at a node within the network. In addition, the electronic
structure calculations presented here indicate no large difference in the
stabilities of tetragonal and cubic phases for the aluminum-substituted and
indium-substituted compounds. In both cases, the cubic phase is more stable
than the tetragonal phase. This indicates that it should be possible to make a
cubic In-LLZO phase with significant conductivity enhancement over the cubic
Al-LLZO phase.

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The categories of this paper are: hep-ph
27
The categories of this paper are: comp-gas
10
The categories of this paper are: q-bio
5
The categories of this paper are: gr-qc
23
The categories of this paper are: solv-int
34
The categories of this paper are: chem-ph
20
The categories of this paper are: acc-phys
2
The categories of this paper are: math
18
The categories of this paper are: econ
7
The categories of this paper are: hep-th
21
The categories of this paper are: adap-org
26
The categories of this paper are: bayes-an
37
The categories of this paper are: supr-con
22
The categories of this paper are: chao-dyn
25
The categories of this paper are: patt-sol
24
The categories of this paper are: dg-ga