Atomistic simulation techniques have been used to investigate the energetic
s of defects, oxygen migration and proton incorporation in the high tempera
ture proton conductor LaYO3. The interatomic potentials have reproduced the
observed unit cell parameters. Defect calculations indicate that Schottky-
type defects have unfavourable energies of formation. The calculation of th
e energies of solution for alkaline-earth dopants revealed that Sr has the
highest solubility in accord with experiment. It was estimated that oxygen
migration takes place via a curved route with an activation energy of 1.22
eV. The enthalpies for the incorporation of water into alkaline earth doped
LaYO3 were also calculated. (C) 1999 Elsevier Science B.V. All rights rese
rved.