Modeling Trailblazes Synthesis of Novel Pyrochlores

Scientific Achievement: Theory and simulations reveal routes to eliminate competing impurities and pave the way for the synthesis of novel multi-component oxides.

Significance and Impact: This method for predicting impurity phases and cation disorder as a function of oxygen partial pressure and temperature enables future synthesis of metastable phases with tailored ion and thermal transport.

DOI: 10.1021/acs.chemmater.1c02361