Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids
| dc.creator | Della Valle, Raffaele Guido | |
| dc.creator | Venuti, Elisabetta | |
| dc.date | 1998-05-05 | |
| dc.date.accessioned | 2026-07-07T03:10:27Z | |
| dc.date.available | 2026-07-07T03:10:27Z | |
| dc.description | 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) | |
| dc.description | 7 pages, 5 figures, REVtex | |
| dc.identifier | https://arxiv.org/abs/cond-mat/9805048 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/9805048 | |
| dc.identifier | Phys. Rev. B1 58 (1998) 206-212 | |
| dc.identifier | doi:10.1103/PhysRevB.58.206 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/28247 | |
| dc.subject | Materials Science | |
| dc.title | Quasi Harmonic Lattice Dynamics and Molecular Dynamics calculations for the Lennard-Jones solids | |
| dc.type | text |