| Summary: | In crystallization, crystal growth defects may reduce the strength and purity of crystals, which are not welcomed in the industry. Herein, isoniazid (INH) crystals were chosen as an example to investigate the formation of crystal defects at the molecular scale by combining experiments and molecular dynamics simulations. It was found that the strong interaction between the solvent and the crystal surface, high temperature, small stirring rate, and low supersaturation can lead to more pronounced crystal defects. The bulk severity of INH crystal defects was reflected by N2 adsorption–desorption measurement. Besides, the single-crystal growth experiments manifested the rough growth mechanism for the (110) surface in the axial direction and the stepwise growth mechanism for the (002) surface in the radial direction. For the (110) surface, cavities occurred under the condition where the growth rate of the crystal edges and corners was greater than that of the surface center due to the starvation phenomenon of diffusion. While for the (002) surface, when the solvent removal rate was lower than the solute insertion rate, liquid inclusions were formed, which was verified by Raman microscopy. Furthermore, the ultrasonic strategy was successfully proposed to eliminate INH crystal defects and prepare perfect INH crystals. Moreover, the mechanism of ultrasound to reduce the crystal defect was proposed. We believe this work can provide insights into the design and preparation of defect-free crystals in crystallization.
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