TY  - JOUR
AU  - Ji, Yaqi
AU  - Beridze, George
AU  - Bosbach, Dirk
AU  - Kowalski, Piotr M.
TI  - Heat capacities of xenotime-type ceramics: An accurate ab initio prediction
JO  - Journal of nuclear materials
VL  - 494
SN  - 0022-3115
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - FZJ-2017-05053
SP  - 172 - 181
PY  - 2017
AB  - Because of ability to incorporate actinides into their structure, the lanthanide phosphate ceramics (LnPO4LnPO4) are considered as potential matrices for the disposal of nuclear waste. Here we present highly reliable ab initio prediction of the variation of heat capacities and the standard entropies of these compounds in zircon structure along lanthanide series (Ln = Dy, …,Lu) and validate them against the existing experimental data. These data are helpful for assessment of thermodynamic parameters of these materials in the context of using them as matrices for immobilization of radionuclides for the purpose of nuclear waste management.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000410561200021
DO  - DOI:10.1016/j.jnucmat.2017.07.026
UR  - https://juser.fz-juelich.de/record/835921
ER  -