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

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

1998-05-05

arxiv.org/abs/cond-mat/9805048v1

Phys. Rev. B1 58 (1998) 206-212

Physics

Condensed Matter

Materials Science

7 pages, 5 figures, REVtex

Scientific paper

10.1103/PhysRevB.58.206

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)

Affiliated with

Also associated with

No associations

Rating

Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-596791