TY  - JOUR
AU  - Grieshammer, S.
AU  - Martin, M.
TI  - Entropies of defect association in ceria from first principles
JO  - Physical chemistry, chemical physics
VL  - 19
IS  - 43
SN  - 1463-9084
CY  - Cambridge
PB  - RSC Publ.
M1  - FZJ-2017-08261
SP  - 29625 - 29628
PY  - 2017
AB  - Defects and their interactions play a crucial role for the properties of solid state materials. While energies of defect formation and defect interaction are commonly calculated from first principles, calculations of corresponding vibrational entropies in solids are less common due to the high computational demand. This is in particular true for defect pairs as the existence of multiple defects lowers the symmetry of the cell. Here, we determine the entropies of association of defects in doped cerium oxide by density functional theory and phonon calculations. We estimate the importance of the entropic contribution in the constant volume and constant pressure case and address the limitations of the calculations. The small values of the calculated entropies render the accurate determination difficult. However, even small entropy contributions could have a significant influence on defect interactions and ordering at high temperature.
LB  - PUB:(DE-HGF)16
C6  - pmid:29083426
UR  - <Go to ISI:>//WOS:000414773100065
DO  - DOI:10.1039/C7CP03817H
UR  - https://juser.fz-juelich.de/record/841165
ER  -