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Structure and diffusion in simulated liquid GaAs

  • T. T.T. Hanh (a1) and V. V. Hoang (a1)

Abstract

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.


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Structure and diffusion in simulated liquid GaAs

  • T. T.T. Hanh (a1) and V. V. Hoang (a1)

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