| A short range polynomial interaction potential is introduced which has both a repulsive core and an attractive part. It is cut-off smoothly such that its first and second derivatives vanish at the cut-off distance. The potential therefore enables efficient simulation studies of a model material which exhibits similarities to a full (but computational expensive) classical Lennard-Jones system. Thermophysical properties of the model are calculated by (non-equilibrium) molecular dynamics computer simulations and compared with analytical results. Upon the quantities studied are the pressure as function of the density for various temperatures. Equations of state for the fluid and the solid are tested. The coexistence of gaseous, (metastable) liquid and fcc solid phases is found for a range of temperatures. Bulk and shear moduli are computed. The response of the system to a shear deformation with a constant shear rate is analyzed. The liquid shows a visco-elastic behavior which can be described with a Maxwell model. The solid behaves as an elastic medium up to a finite deformation and then undergoes a transition to a plastic flow, which is stick-slip like at small shear rates and continuous at higher ones.
for LaTeX users @article{SHess2001-64,
author = {S. Hess and M. Kr\"oger},
title = {Thermophysical properties of gases, liquids and solids composed of particles interacting with a short range attractive potential},
journal = {Phys. Rev. E},
volume = {64},
pages = {011201},
year = {2001}
}
\bibitem{SHess2001-64} S. Hess, M. Kr\"oger,
Thermophysical properties of gases, liquids and solids composed of particles interacting with a short range attractive potential,
Phys. Rev. E {\bf 64} (2001) 011201 (11 pages).SHess2001-64
S. Hess, M. Kr\"oger
Thermophysical properties of gases, liquids and solids composed of particles interacting with a short range attractive potential
Phys. Rev. E,64,2001,011201 (11 pages) |
mk@mat.ethz.ch
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