Discovery of zirconium dioxides for the design of better oxygen-ion conductors using efficient algorithms beyond data mining.

ABSTRACT: It is important to find crystal structures with low formation (E _v) and migration-barrier (E _m) energies for oxygen vacancies for the development of fast oxygen-ion conductors. To identify crystal structures with lower E _v and E _m than those of ground-state ZrO₂, we first reoptimize the crystal structures of various oxides reported in the database, and then directly construct them using an evolutionary algorithm. For efficient searching, we employ the linearized ridge regression model for E _v using descriptors obtained from density functional theory calculations of the unit cells and apply the predicted E _v as a fitness value in the evolutionary algorithm. We also find a c

SUBMITTER: Lee J 

PROVIDER: S-EPMC9082769 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature