Elastic and thermal parameters of lanthanide-orthophosphate (LnPO4) ceramics from atomistic simulations |
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Authors: | Yaqi Ji Nigel A. Marks Dirk Bosbach Piotr M. Kowalski |
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Affiliation: | 1. Institute of Materials, China Academy of Engineering Physics, Jiangyou 621908, Sichuan, China;2. Institute of Energy and Climate Research (IEK-6), Forschungszentrum Jülich, Wilhelm-Johnen-Straße, 52425 Jülich, Germany;3. JARA High-Performance Computing, Schinkelstraße 2, 52062 Aachen, Germany;4. Department of Physics and Astronomy, Curtin University, Perth, Australia |
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Abstract: | 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. |
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Keywords: | Corresponding author. Ceramics Elastic properties Thermal conductivity Nuclear waste management |
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