A thermodynamic criterion for the choice of flux and its validity in NaBO2-fluxed β-BaB2O4 crystal growth

The choice of flux is critical and also challenging to flux crystal growth. In order to address this issue, a thermodynamic criterion for the choice of flux is proposed. Density functional theory (DFT) computations were used to study the atomic chemical potentials of beta-BaB2O4 and NaBO2 in the BaB2O4-NaBO2 eutectic system. The results verify the validity of the criterion.

Automated summary

The choice of flux is critical for crystal growth and a thermodynamic criterion has been proposed to guide this selection. Density functional theory computations were used to study the atomic chemical potentials in a specific eutectic system, verifying the validity of the criterion.