1998/05/05 by Raffaele Guido Della Valle, Elisabetta Venuti · 1 citation
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #High-pressure geophysics and materials #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.1103/physrevb.58.206
published as Phys. Rev. B1 58 (1998) 206-212 · 7 pages, 5 figures, REVtex
arxiv created 1998/05/05 · openalex publication_date 1998/07/01 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present molecular-dynamics (MD), quasiharmonic lattice-dynamics (QHLD), and energy-minimization calculations for the crystal structure of Ne, Ar, Kr, and Xe as a function of pressure and temperature. Lennard-Jones parameters are obtained for Ne, Kr, and Xe to reproduce the experimental pressure dependence of the density. We employ a simple method that 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.