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

Abstract

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 β-BaB₂O₄ and NaBO₂ in the BaB₂O₄–NaBO₂ eutectic system. The results verify the validity of the criterion.