Models and structure predictions in computer simulation of molten ZnCl2

✍ Scribed by M.C. Abramo; G. Pizzimenti

• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 521 KB
• Volume: 154
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/0921-4526(89)90069-0

✦ Synopsis

We report molecular dynamics results for pair radial distribution functions, coordination numbers, total energy and internal pressure in molten ZnCl,. The assumed pair potential is described by Coulomb interaction added to short-range overlap repulsion according to the conventional Born-Mayer description of pair interactions. The effects of a distancedependent dielectric screening and/or the non-additivity of ionic radii in such a pair potential are investigated in a large set of models. The hardness parameters that describe the exponential decay of the short-range repulsions were adjusted in order to optimize the zinc-zinc pair correlation function. The obtained structural properties agree on a whole with the neutron scattering data better than previous molecular dynamics results.