Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Nonequilibrium free-energy calculation of phase-boundaries using LAMMPS   We present a guide to compute the phase-boundaries of classical systems using
a dynamic Clausius-Clapeyron integration (dCCI) method within the LAMMPS
(Large-scale Atomic/Molecular Massively Parallel Simulator) code. The advantage
of the dCCI method is because it provides coexistence curves spanning a wide
range of thermodynamic states using relatively short single non-equilibrium
simulations. We describe the state-of-the-art of non-equilibrium free-energy
methods that allow us to compute the Gibbs free-energy in a wide interval of
pressure and/or temperature. We present the dCCI method in details, discuss its
implementation in the LAMMPS package and make available source code, scripts,
as well as auxiliary files. As an illustrative example, we determine the phase
diagram of silicon in a range of pressures covering from 0 to 15 GPa and
temperatures as low as 400 K up to the liquid phase, in order to obtain the
phase boundaries and triple point between diamond, liquid and beta-Sn phases.

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The categories of this paper are: bayes-an
18
The categories of this paper are: econ
36
The categories of this paper are: cmp-lg
5
The categories of this paper are: gr-qc
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The categories of this paper are: plasm-ph
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The categories of this paper are: eess
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The categories of this paper are: solv-int
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The categories of this paper are: funct-an
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The categories of this paper are: math
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The categories of this paper are: chem-ph
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The categories of this paper are: q-bio
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The categories of this paper are: hep-ex
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The categories of this paper are: chao-dyn
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The categories of this paper are: astro-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: q-fin