Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids
Raffaele Guido Della Valle, Elisabetta Venuti
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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