Rational Design of Nd3+-Doped Quaternary Silicate Laser Glass via the Phase Diagram Approach

Establishing the composition–structure–property (C–S–P) relationship in laser glasses is crucial for accelerating their rational design and moving beyond traditional “trial-and-error methods.” However, the intrinsic disorder of glass and the complex local environment of rare-earth ions present significant challenges for predicting spectroscopic properties using existing physical and statistical models. This study focuses on Nd 3+ -doped SiO 2 –CaO–Li 2 O–Al 2 O 3 (SCLA) quaternary silicate laser glasses. By employing nearest-neighboring congruently melting compounds (CMCs) as “structural motifs” and verifying structural correlations via molecular dynamics simulations, we achieve quantitative prediction of key glass properties. For Nd 3+ -doped SCLA glasses, the prediction errors for structural parameters and physical properties are less than 5%, while those for spectroscopic parameters are all below 10%. Furthermore, a comprehensive C–S–P database for Nd 3+ -doped SCLA laser glasses has been established, including five physical and nine spectroscopic properties across 7800 compositions. This provides reliable data support for the rapid screening and optimization of high-performance glass compositions. These findings verify the reliability of the phase diagram approach (PDA) for quantitatively predicting spectroscopic properties in complex quaternary systems and offer a promising approach for tailoring the performance of laser glasses.