TY  - JOUR
AU  - Li, Yan
AU  - Kowalski, Piotr
AU  - Beridze, George
AU  - Birnie, April R.
AU  - Finkeldei, Sarah
AU  - Bosbach, Dirk
TI  - Defect formation energies in A2B2O7 pyrochlores
JO  - Scripta materialia
VL  - 107
SN  - 1359-6462
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - FZJ-2015-03244
SP  - 18-21
PY  - 2015
N1  - Onlinefirst
AB  - We performed ab initio calculations of the cation antisite and anion Frenkel pair defect formation energies for a series of pyrochlores. The obtained energies correlate well with the stability field of pyrochlore. We found that in the compounds that tend to crystallize as a disordered fluorite, the anion Frenkel pair defect formation energy is negative. This correlation suggests that the low energy cost for defect accumulation is one of the driving forces behind the order–disorder transition in pyrochlores.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000358806400005
DO  - DOI:10.1016/j.scriptamat.2015.05.010
UR  - https://juser.fz-juelich.de/record/200876
ER  -