Structure and melting of Morse solids

Citation
P. Shah et al., Structure and melting of Morse solids, MOLEC PHYS, 99(7), 2001, pp. 573-583
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR PHYSICS
ISSN journal
00268976 → ACNP
Volume
99
Issue
7
Year of publication
2001
Pages
573 - 583
Database
ISI
SICI code
0026-8976(200104)99:7<573:SAMOMS>2.0.ZU;2-8
Abstract
Isothermal-isobaric ensemble Monte Carlo simulations are used to study the melting of Mor se solids. At a given pressure, the temperature at which the solid ceases to be metastable and also the fractional changes in density a nd potential energy increase with decreasing range of the Morse pair potent ial. The structural properties of the liquid and solid phases vary signific antly with the range. The longer range, softer potentials are associated wi th increased densities and cohesive energies in both the solid and liquid p hases. The extent of local disorder associated with lattice sites in the so lid phase, as measured by the Lindemann and bond orientational order parame ters, increases with increasing range of the pair potential.