Sapphire crystal growth and solid-liquid interface structure: An investigation by molecular dynamic simulation and Czochralski growth

F Liu and KF Chen and C Peng and DF Xue, JOURNAL OF APPLIED PHYSICS, 133, 175301 (2023).

DOI: 10.1063/5.0137352

Sapphire has increasing demand toward optoelectrical devices like LED; its big challenge is to find reasonable growth mechanisms for high quality large size single crystals. In this paper, we proposed both theoretical and experimental studies to clarify multiscale behaviors within the Al2O3 growth system. Molecular dynamics simulation for sapphire crystal growth along c-, a-, and m-axes, and solid-liquid interface structure, and grown 2" sapphire via the Czochralski method along the c-axis, were reported herein. Our studies show that a-Al2O3 growth behaviors along different crystal directions are different, which is different from the amorphous Al2O3 phase transition at the various a-Al2O3 planes. a-Al2O3 crystal growth in the c-axis system may be a complex process involving solid-liquid and solid-solid transformations, rather than a single solid-liquid transformation that happened in the systems growing along the a- and m-axes. Within the time scale of simulation, the crystals cannot be grown by the lattice period of the seed crystal along the c-axis and transform into ?-Al2O3 rather than a-Al2O3, while it is opposite along the a- and m-axes. This may be the microscopic reason why it is difficult to grow sapphire along the c-axis in the experiment. An abrupt change in the interfacial structure is the key reason to inhibit the transformation of liquid Al2O3 into a-Al2O3 along the c-axis.

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