A thermodynamic criterion for the choice of flux and its validity in NaBO2-fluxed β-BaB2O4 crystal growth. Issue 15 (29th March 2022)

• Record Type: Journal Article
• Authors: Luo, Wen; Wan, Songming; Jiang, Shengjie; Li, Bin
• Is Part Of: CrystEngComm. Volume 24:Issue 15(2022)
• Page Start: 2744
• Page End: 2747
• Publication Date: 2022-03-29
• Subjects: Crystals -- Periodicals; Crystal growth -- Periodicals; Crystallography -- Periodicals; Cristaux -- Périodiques; Cristaux -- Croissance -- Périodiques; Cristallographie -- Périodiques; 548
• DOI: 10.1039/d2ce00250g
• Languages: English
• ISSNs: 1466-8033

Abstract

Abstract : This work provides a promising theoretical methodology to solve the most fundamental problem in flux 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-BaB2 O4 and NaBO2 in the BaB2 O4 –NaBO2 eutectic system. The results verify the validity of the criterion.