This work uses a random forest model to classify the phase composition of multi-rare-earth-principal-component RE2Si2O7 disilicates into single-beta, single-gamma, single-delta/mixed delta+gamma, and separate phase, identifies the average RE3+ cationic radius and the deviation of RE3+ cationic radius as the most influential factors, validates the model by predicting the phase compositions of (Gdx1Hox2Ybx3Lux4)2Si2O7 and (Ndx1Hox2Ybx3Lux4)2Si2O7 systems with experimental characterization of representative compositions, links phase formation through high-throughput DFT calculations to low energy costs for accommodating configurational randomness and rapid convergence of the configurational entropy of mixing with increased excitation energy, and establishes quantitative design criteria for si
This work uses a random forest model to classify the phase composition of multi-rare-earth-principal-component RE2Si2O7 disilicates into single-beta, single-gamma, single-delta/mixed delta+gamma, and separate phase, identifies the average RE3+ cationic radius and the deviation of RE3+ cationic radius as the most influential factors, validates the model by predicting the phase compositions of (Gdx1Hox2Ybx3Lux4)2Si2O7 and (Ndx1Hox2Ybx3Lux4)2Si2O7 systems with experimental characterization of representative compositions, links phase formation through high-throughput DFT calculations to low energy costs for accommodating configurational randomness and rapid convergence of the configurational entropy of mixing with increased excitation energy, and establishes quantitative design criteria for si