Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: $\boldsymbol{Ab\ initio}$ search of polymer crystals with high thermal
  conductivity   Lattice thermal conductivities (LTC) for a subset of polymer crystals from
the Polymer Genome Library were investigated to explore high LTC polymer
systems. We employed a first-principles approach to evaluating phonon lifetimes
within the third-order perturbation theory combined with density functional
theory, and then solved the linearized Boltzmann transport equation with
single-mode relaxation time approximated by the computed lifetime. Typical high
LTC polymer systems, polyethylene (PE) crystal and fiber, were benchmarked,
which is reasonably consistent with previous references, validating our
approach. We then applied it to not only typical polymer crystals, but also
some selected ones having structural similarities to PE. Among the latter
crystals, we discovered that beta phase of Poly(vinylidenesurely fluoride)
(PVF-$\beta$) crystal has higher LTC than PE at low temperature. Our detailed
mode analysis revealed that the phonon lifetime of PVF-$\beta$ is more locally
distributed around lower frequency modes and four-times larger than that of PE.
It was also found from a simple data analysis that the LTC relatively
correlates with curvature of energy-volume plot. The curvature would be used as
a descriptor for further exploration of high LTC polymer crystals by means of a
data-driven approach beyond human-based one.

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The categories of this paper are: chao-dyn
14
The categories of this paper are: math-ph
9
The categories of this paper are: nlin
5
The categories of this paper are: gr-qc
7
The categories of this paper are: hep-th
13
The categories of this paper are: quant-ph
17
The categories of this paper are: q-fin
2
The categories of this paper are: math
34
The categories of this paper are: chem-ph
33
The categories of this paper are: plasm-ph
3
The categories of this paper are: physics
29
The categories of this paper are: funct-an
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The categories of this paper are: cmp-lg
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The categories of this paper are: mtrl-th
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The categories of this paper are: nucl-th
10
The categories of this paper are: q-bio