Abstract
Abstract The s-NaYF4 with low phonon energy and good chemical stability was reported as one of the best up-conversion hosts. However, due to the difficulty in in-situ monitoring the crystal growth process at high temperature and pressure, the effects of pressure and temperature on s-NaYF4 crystal growth are not better explained. This paper simulates the in-situ growth process of s-NaYF4 crystal at high temperature and pressure by using the molecular dynamics theory, and calculates the surface free energy of different crystal planes to judge the growth trend of s-NaYF4 crystal. The results show that the optimal temperature and pressure conditions for s-NaYF4 crystal growth are 460 K and 620 kPa, and the surface free energy of the (0001) crystal plane is the largest and this plane is easiest to grow. The final crystal will grow into a hexagonal prism, which is consistent with the experiment results. The lattice constant change of the (0001) crystal plane of the s-NaYF4 crystal was calculated, and the density of the crystal gradually became higher as the temperature and pressure increased linearly. This work proposes a good method to simulate crystal growth at high temperature and pressure.
Published Version
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