A computationally-guided non-equilibrium synthesis approach to materials discovery in the SrO-Al 2 O 3 -SiO 2 phase field.

Euan M DuncanAmandine Ridouard Franck FayonEmmanuel VeronCécile Genevois Mathieu Allix Christopher M Collins Michael J Pitcher

Published in: Chemical communications (Cambridge, England) (2023)

Glass-crystallisation synthesis is coupled to probe structure prediction for the guided discovery of new metastable oxides in the SrO-Al 2 O 3 -SiO 2 phase field, yielding a new ternary ribbon-silicate, Sr 2 Si 3 O 8 . In principle, this methodology can be applied to a wide range of oxide chemistries by selecting an appropriate non-equilibrium synthesis route.

Keyphrases

small molecule
molecular dynamics
high throughput
molecular dynamics simulations