Xusheng Qiao1*, Junjie Zhao1, Xiuxia Xu1, Jincheng Du2, Xiaoping Fan1, Guodong Qiao1

1Zhejiang University, Hangzhou, 310027, China;

2University of North Texas, Denton, 76207, USA

EXTENDED ABSTRACT: Rare earth doped luminescent glasses have important applications in the fields of laser, optical communication, spectral conversion, and scintillator imaging. In order to accurately modeling structural simulation and involving rare earth's spin-orbit coupling into spectroscopic calculations, the structural simulation and spectroscopic computation are performed to interpret the relationships between composition - phase separation- crystallization - spectroscopic properties of the complex glass system of lanthanide (Ln)-doped Si02-Al203-AF-MF2-RF3 (A=Li;Na;K; M=Ca;Sr;Ba; R=Y;La;Gd). Firstly, a design principle, "MD-based glass phase separation and prediction of fluoride precipitation", is proposed to selectively precipitate the crystalline phases, MF2, ARF4, M2RF7and RF3, in glass. Secondly, the distribution and migration of elements in immiscible phases are mapped out.The simulated enrichment of Ln ions in fluoride phases is verified to matches well with the experimental spectroscopic results Thirdly, by introducing the relativistic pseudo potential, the TDDFT calculation can well treat relativistic effects of rare earths. It thus provides a new route to calculate the f-f transition calculation of rare earths.

Keywords: rare earth doped luminescent functional glasses;molecular dynamics simulation; TDDFT spectroscopic computation; Phrase separation; Crystallization 

REFERENCES

[l] Zhao, J., Xu, X., Qiao, X. and Du, J. (2022). Fluoride and Oxyfluoride Glasses. In Atomistic Simulations of Glasses (eds J. Du and A. N. Cormack). https://doi.org/10.1002/9781118939079.ch13