Theoretical and Experimental Research on the Short-Range Structure in Gallium Melts Based on the Wulff Cluster Model

Area of Science:

• Materials Science
• Condensed Matter Physics
• Physical Chemistry

Background:

• Understanding short-range order (SRO) in metallic melts is crucial for predicting material properties.
• Gallium (Ga) melts exhibit complex structural behavior due to their covalent bonding characteristics.
• Previous models have limitations in accurately capturing the SRO in such systems.

Purpose of the Study:

• To investigate the short-range ordering structures of gallium melts.
• To evaluate the applicability of the Wulff cluster model (WCM) for describing SRO in Ga melts.
• To compare simulated high-temperature X-ray diffraction (HTXRD) patterns with experimental data.

Main Methods:

• Utilized the Wulff cluster model (WCM) to simulate Ga melts.
• Derived structures with a Wulff shape externally and crystal symmetry internally.
• Performed high-temperature X-ray diffraction (HTXRD) experiments at 523 K, 623 K, and 723 K.

Main Results:

• Simulated HTXRD patterns from the Ga WCM showed excellent agreement with experimental data across tested temperatures.
• The model accurately reproduced peak positions, widths, and relative intensities.
• A minor deviation at 523 K was attributed to the onset of pre-nucleation.

Conclusions:

• The Wulff cluster model (WCM) is effective in describing the short-range-order (SRO) distribution in gallium melts.
• WCM provides a robust framework for understanding SRO in melt systems with covalent characteristics.
• The findings support the use of WCM for future studies on similar covalent melt systems.