Rational design of chemically complex laser glasses via neighboring glassy compounds model

The intricate amorphous structure and elusive local environment of rare-earth (RE) doped laser glasses render existing physical or machine-learning models inadequate for guiding the design of novel laser glasses, leaving experimental trial-and-error as the primary method for development. Here, the local environment of RE ions in a multicomponent glass is treated as a statistical ensemble of that in its neighboring glassy compounds (NGCs), leading to the proposal of the NGC model wherein the local structural features and luminescence properties of RE-doped laser glasses are rigorously expressed as statistical ensemble averages over their NGCs. Validation through molecular dynamics simulations and experimental data for quaternary germanate glass system demonstrates the model’s excellent predictive capabilities, allowing it to establish the composition-structure relationship and populate the composition-property space. Moreover, the model enables the creation of multi-property design charts, facilitating the rational design of chemically complex laser glasses for targeted applications by identifying compositions that meet various constraints. This work offers a robust framework for studying the luminescent properties of glass and paves the way for new explorations in laser glass technology.