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Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids

Raffaele Guido Della Valle·Elisabetta Venuti
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Abstract

We present Molecular Dynamics (MD), Quasi Harmonic Lattice Dynamics (QHLD) and Energy Minimization (EM) calculations for the crystal structure of Ne, Ar, Kr and Xe as a function of pressure and temperature. New Lennard-Jones (LJ) parameters are obtained for Ne, Kr and Xe to reproduce the experimental pressure dependence of the density. We employ a simple method which combines results of QHLD and MD calculations to achieve densities in good agreement with experiment from 0 K to melting. Melting is discussed in connection with intrinsic instability of the solid as given by the QHLD approximation. (See http://www.fci.unibo.it/~valle for related papers)

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Raffaele Guido Della Valle, Elisabetta Venuti. 1998-05-05. Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids. https://doi.org/10.1103/physrevb.58.206

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