Abstract
We have carried out first-principles calculations for the liquid structures of GaNa alloys containing one N atom to investigate the atomistic mechanism of the Na flux method, especially the origin of the enhanced solubility in GaNa alloys compared to pure Ga or Na metals. The local structure around a N atom deviates between the investigated liquids, pure Ga, Ga 0.8Na 0.2, Ga 0.2Na 0.8 and pure Na. Simultaneously, the calculated N solubility reproduces the experimental results qualitatively. We speculate that Ga-Ga interaction takes precedence over N-Ga one and only when a Ga fraction is small in GaNa liquid, N atoms can make bonds with Ga atoms.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
