Generalized Valence-Force-Field Model of (Ga,In)(N,P) Ternary Alloys
We present a generalized valence-force-field (VFF) model for the ternary III-V alloys (III=Ga, In and V=N, P) to predict the formation energies and atomic structures of ordered and disordered alloy configurations. For each alloy (GaInN, GaInP, GaNP, and InNP) the VFF parameters, which include bond-angle/bond-length interactions, are fitted to the first-principles calculated formation energies of 30 ternary structures. Compared to standard approaches where the VFF parameters are transferred from the individual binary III-V compounds, our generalized VFF approach predicts alloy formation energies and atomic structures with considerably improved accuracy. Using this generalized approach and random realizations in large supercells (4096 atoms), we determine the temperature-composition phase diagram, i.e., the binodal and spinodal decomposition curves, of the (Ga, In) (N, P) ternary alloys.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC36-99-GO10337
- OSTI ID:
- 947878
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 78, Issue 8, 2008; Related Information: Article No. 085212
- Country of Publication:
- United States
- Language:
- English
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