Abstract
The origin of the drastic enhancement of the N solubility in Na-rich GaxNa1−x liquid alloys compared to pure Ga and Ga-rich alloys is clarified using density functional theory. Liquid simulations show that Ga atoms tend to aggregate in Ga-rich alloys, while Ga atoms are isolated or form small clusters in Na-rich alloys. The calculated N solubility for model crystals shows good agreement with the experimental results. In Ga-rich alloys, the interaction between Ga and N is weak because Ga interacts strongly with surrounding Ga atoms. In Na-rich alloys, Ga–N bond becomes strong because Ga is chemically active, leading to the enhancement of the N solubility.
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