Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation
Phase diagram of the CulnSe2-CuGaSe2 pseudobinary system studied by combined ab initio density functional theory and thermodynamic calculation
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DOI：
10.1063/1.4891829
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发表时间：
2014-08
影响因子：
3.2
通讯作者：
H. Xue;W. Lu;F. Tang;Xiao-Kang Li;Yu Zhang;Y. D. Feng
中科院分区：
文献类型：
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作者：
H. Xue;W. Lu;F. Tang;Xiao-Kang Li;Yu Zhang;Y. D. Feng
CuInSe2-CuGaSe2 伪二元系统的相图是通过结合特殊的准随机结构方法、从头算密度泛函理论计算和热力学建模来确定的。结果表明，CuIn1−xGaxSe2固溶相在低温下有相分离的倾向。计算得到的固溶温度为485 K。发现双节线和旋节线曲线均显着不对称，两条曲线上均存在局部极大值和局部极小值，这在以往的研究中未见报道。我们的相图可以很好地解释相同温度下CuIn0.25Ga0.75Se2的不均匀性高于CuIn0.75Ga0.25Se2的不均匀性，而以前的相图则不能。因此，我们的相图应该更加可靠和适用。
The phase diagram of the CuInSe2-CuGaSe2 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 CuIn1−xGaxSe2 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 CuIn0.25Ga0.75Se2 is higher than that of CuIn0.75Ga0.25Se2 at the same temperature, while the previous phase diagrams cannot. Hence, our phase diagram should be more reliable and applicable.