TY  - JOUR
AU  - Ji, Yaqi
AU  - Marks, Nigel A.
AU  - Bosbach, Dirk
AU  - Kowalski, Piotr M.
TI  - Elastic and thermal parameters of lanthanide-orthophosphate (LnPO4) ceramics from atomistic simulations
JO  - Journal of the European Ceramic Society
VL  - 39
IS  - 14
SN  - 0955-2219
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - FZJ-2019-03212
SP  - 4264-4274
PY  - 2019
AB  - We performed extensive and accurate atomistic simulations of elastic and heat transport properties of series of rare-earth orthophosphate ceramics LnPO4 (Ln = La, …, Lu and Y) in monazite and xenotime structures. The results show clear trends in the elastic moduli along the lanthanide-series, which complement the existing experimental data on these materials. We found that the thermal conductivities of xenotimes are about two times larger than those of monazite, which is in agreement with the experimental measurements and explained by sizes of the primitive cells. Large sets of data allowed assessment of the validity of Slack's model as well as accuracy of molecular dynamics simulations of heat flow for prediction of thermal conductivity. Last, but not least, the separation of the intrinsic and extrinsic contribution to the measured thermal diffusivities allowed for a detailed analysis of the phonon mean free paths in the considered materials.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000476965000040
DO  - DOI:10.1016/j.jeurceramsoc.2019.05.038
UR  - https://juser.fz-juelich.de/record/863098
ER  -