期刊
CRYSTENGCOMM
卷 24, 期 15, 页码 2744-2747出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2ce00250g
关键词
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资金
- Open Project of Key Laboratory of Functional Crystals and Laser Technology, TIPC, Chinese Academy of Sciences [FCLT 202001]
- Open Project of State Key Laboratory of Advanced Special Steel, Shanghai University [SKLASS 2017-01]
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.
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.
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