A first-principles investigation on the mechanism of nitrogen dissolution in the Na flux method

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作者：
Kawahara, M. [1 ]
Kawamura, F. [1 ]
Yoshimura, M. [1 ]
Mori, Y. [1 ]
Sasaki, T. [1 ]
Yanagisawa, S. [2 ]
Morikawa, Y. [2 ]
机构：
[1] Department of Electrical, Electronic and Information Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamadaoka, Suita, Osaka 565-0871, Japan
[2] Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan
来源：
Journal of Applied Physics | 2007年 / 101卷 / 06期
关键词：
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. © 2007 American Institute of Physics;
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