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@ARTICLE{Ji:835921,
author = {Ji, Yaqi and Beridze, George and Bosbach, Dirk and
Kowalski, Piotr M.},
title = {{H}eat capacities of xenotime-type ceramics: {A}n accurate
ab initio prediction},
journal = {Journal of nuclear materials},
volume = {494},
issn = {0022-3115},
address = {Amsterdam [u.a.]},
publisher = {Elsevier Science},
reportid = {FZJ-2017-05053},
pages = {172 - 181},
year = {2017},
abstract = {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.},
cin = {IEK-6 / JARA-HPC},
ddc = {530},
cid = {I:(DE-Juel1)IEK-6-20101013 / $I:(DE-82)080012_20140620$},
pnm = {161 - Nuclear Waste Management (POF3-161) / Investigation
of the new materials for safe management of high level
nuclear waste. $(jiek61_20131101)$ / Investigation of the
new materials for safe management of high level nuclear
waste. $(jara0038_20121101)$ / Towards controlled QCD
transport coefficients $(jara0039_20121101)$ / HITEC -
Helmholtz Interdisciplinary Doctoral Training in Energy and
Climate Research (HITEC) (HITEC-20170406)},
pid = {G:(DE-HGF)POF3-161 / $G:(DE-Juel1)jiek61_20131101$ /
$G:(DE-Juel1)jara0038_20121101$ /
$G:(DE-Juel1)jara0039_20121101$ /
G:(DE-Juel1)HITEC-20170406},
typ = {PUB:(DE-HGF)16},
UT = {WOS:000410561200021},
doi = {10.1016/j.jnucmat.2017.07.026},
url = {https://juser.fz-juelich.de/record/835921},
}