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Current Topics in Crystal Growth Research   Volumes    Volume 7 
Superlattice structure along the phase boundary in alloy phase diagram of InGaN thin film by Monte Carlo simulations
Atsushi Mori, Tomonori Ito, Brian B. Laird
Pages: 39 - 46
Number of pages: 8
Current Topics in Crystal Growth Research
Volume 7 

Copyright © 2004 Research Trends. All rights reserved


Semigrand canonical (SGC) Monte Carlo (MC) simulation has been performed for InxGaI-XN thin film pseudomorphic to the GaN (0001) substrate. In the SGC ensemble the chemical potential differences, Δμ=μIn- μGa, is given. The species identity changes are attempted in the SGC MC simulation with the total number of particles being fixed. Free energies of Ga-rich and In-rich phases at a temperature T=800K have been calculated by integrating the composition (the mole fraction, xIn=nIn/(nIn+nGa)) by Δμ in this case. Once one obtained a phase equilibrium condition Δμ(T) at T, one can search the phase equilibrium condition at the adjacent temperature T+dT with the help of d(Δμ)/dT= -Δh/TΔx, where Δh and Δx are enthalpy difference and the composition difference, respectively. We have applied this method, the Gibbs-Duhem integration technique, to outline the boundary of the InxGa1-xN/GaN alloy phase diagram. We have looked into the detailed structure of the InxGa1-xN/GaN along the Ga-rich boundary and found the superlattice structure.

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