Molecular dynamics simulation of diffusion in liquid gallium arsenide AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2009.11.036

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Diffusion of Ga and As ions in simulated liquid gallium arsenide, GaAs, have been studied in a model containing 3000 ions under periodic boundary conditions via molecular dynamics simulation (MD). Diffusion constant D in system has been calculated over temperatures ranged from 5000 K down to 1400 K. Calculations of liquid GaAs model with a real density at 5.3176 g cm−3 show that the temperature dependence of the diffusion constant D show an Arrhenius law at relatively low temperatures above the melting point and show a power law, D ∼ (T – Tc)γ, at higher temperatures. And upon cooling the system from relatively high temperatures to low temperatures, we found across over from non-Arrhenian to Arrhenian dynamics in the liquids, i.e. corresponding to a transition from fragile to strong liquid behaviours in the system. Furthermore, we also found the glass phase transition temperature Tg for the GaAs system is anywhere around 1050 K.