Publication Date:
2014-08-05
Description:
The phase diagram of the CuInSe 2 -CuGaSe 2 pseudobinary system was determined using a combination of special quasirandom structure approach, ab initio density functional theory calculations, and thermodynamic modelling. It is shown that the CuIn 1− x Ga x Se 2 solution phase has a tendency to phase separation at low temperature. The calculated consolute temperature is 485 K. It is found that both the binodal and spinodal curves are significantly asymmetric and on both curves there are a local maximum and a local minimum, which have not been reported in the previous studies. Our phase diagram can well explain the finding that the inhomogeneity of CuIn 0.25 Ga 0.75 Se 2 is higher than that of CuIn 0.75 Ga 0.25 Se 2 at the same temperature, while the previous phase diagrams cannot. Hence, our phase diagram should be more reliable and applicable.
Print ISSN:
0021-8979
Electronic ISSN:
1089-7550
Topics:
Physics
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