3 research outputs found
Simple Fluids with Complex Phase Behavior
We find that a system of particles interacting through a simple isotropic
potential with a softened core is able to exhibit a rich phase behavior
including: a liquid-liquid phase transition in the supercooled phase, as has
been suggested for water; a gas-liquid-liquid triple point; a freezing line
with anomalous reentrant behavior. The essential ingredient leading to these
features resides in that the potential investigated gives origin to two
effective core radii.Comment: 7 pages including 3 eps figures + 1 jpeg figur
Ab Initio Molecular Dynamics Simulation of Liquid Ga_xAs_{1-x} Alloys
We report the results of ab initio molecular dynamics simulations of liquid
Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600
K, just above the melting point of GaAs. The liquid is predicted to be metallic
at all concentrations between x = 0.2 and x = 0.8, with a weak resistivity
maximum near x = 0.5, consistent with the Faber-Ziman expression. The
electronic density of states is finite at the Fermi energy for all
concentrations; there is, however, a significant pseudogap especially in the
As-rich samples. The Ga-rich density of states more closely resembles that of a
free-electron metal. The partial structure factors show only a weak indication
of chemical short-range order. There is also some residue of the covalent
bonding found in the solid, which shows up in the bond-angle distribution
functions of the liquid state. Finally, the atomic diffusion coefficients at
1600K are calculated to be 2.1 \times 10^{-4} cm^2/sec for Ga ions in
Ga_{0.8}As_{0.2} and 1.7 \times 10^{-4} cm^2/sec for As ions in
Ga_{0.2}As_{0.8}.Comment: 29 pages, 10 eps figures, accepted for publication in Phys. Rev.