Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio Determination of Phase Stabilities of Dynamically Disordered
  Solids: rotational C2 disorder in Li2C2   The temperature-induced orthorhombic to cubic phase transition in Li2C2is a
prototypical ex-ample of a solid to solid phase transformation between an
ordered phase, which is well describedwithin the phonon theory, and a
dynamically disordered phase with rotating molecules, for which the standard
phonon theory is not applicable. The transformation in Li2C2 happens from a
phase with directionally ordered C2 dimers to a structure, where they are
dynamically disordered. We provide a description of this transition within the
recently developed method (Klarbring et al.,Phys.Rev. Lett. 121, 225702 (2018))
employing ab initio molecular dynamics (AIMD) based stress-strain thermodynamic
integration on a deformation path that connects the ordered and dynamically
disordered phases. The free energy difference between the two phases is
obtained. The entropy that stabilizes the dynamically disordered cubic phase is
captured by the behavior of the stress on the deformation path.

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The categories of this paper are: cs
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The categories of this paper are: eess
36
The categories of this paper are: cmp-lg
7
The categories of this paper are: hep-th
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The categories of this paper are: adap-org
18
The categories of this paper are: econ
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The categories of this paper are: hep-ex
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The categories of this paper are: nucl-th
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The categories of this paper are: chem-ph
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The categories of this paper are: ao-sci
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The categories of this paper are: math
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The categories of this paper are: math-ph
11
The categories of this paper are: hep-lat
37
The categories of this paper are: supr-con
33
The categories of this paper are: plasm-ph
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The categories of this paper are: alg-geom