Structure and diffusion of Ga and As ions in simulated
liquid GaAs have been studied in a model containing 3000 ions under periodic
boundary conditions via molecular dynamics simulation (MD). The
microstructure of systems has been analyzed through partial radial
distribution functions (PRDFs), coordination number distributions,
bond-angle distributions and interatomic distances. We found that calculated
data agree well with the experimental ones. Temperature dependence of these
distributions was obtained. Caculations show that liquid GaAs model with a
real density at 5.3176 g cm-3 has a distorted tetrahedral network
structure with the mean coordination number ZAs-Ga ≈ 4.
Diffusion constant D in system has been calculated over temperatures ranged
from 5000 K down to 1500 K. Calculations show that the temperature dependence
of the diffusion constant D shows an Arrhenius law at relatively low
temperatures above the melting point and it shows a power law,
D ∼ (T - Tc)γ, at higher temperatures.