Lattice thermal conductivity of UO2 using ab-initio and classical molecular dynamics

Kim, Hyoungchul; Kim, Moo Hwan; Kaviany, Massoud

doi:10.1063/1.4869669

Title: Lattice thermal conductivity of UO₂ using ab-initio and classical molecular dynamics

Journal Article · Fri Mar 28 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4869669· OSTI ID:1383518

Kim, Hyoungchul ^[1]; Kim, Moo Hwan ^[2]; Kaviany, Massoud ^[3]

Univ. of Michigan, Ann Arbor, MI (United States); Korea Advanced Inst. Science and Technology (KAIST), Seoul (Korea, Republic of). High-Temperature Energy Materials Research Center
Pohang Univ. of Science and Technology (POSTECH) (Korea, Republic of)
Univ. of Michigan, Ann Arbor, MI (United States); Pohang Univ. of Science and Technology (POSTECH) (Korea, Republic of)

We applied the non-equilibrium ab-initio molecular dynamics and predict the lattice thermal conductivity of the pristine uranium dioxide for up to 2000 K. We also use the equilibrium classical molecular dynamics and heat-current autocorrelation decay theory to decompose the lattice thermal conductivity into acoustic and optical components. The predicted optical phonon transport is temperature independent and small, while the acoustic component follows the Slack relation and is in good agreement with the limited single-crystal experimental results. Considering the phonon grain-boundary and pore scatterings, the effective lattice thermal conductivity is reduced, and we show it is in general agreement with the sintered-powder experimental results. The charge and photon thermal conductivities are also addressed, and we find small roles for electron, surface polaron, and photon in the defect-free structures and for temperatures below 1500 K.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Solar and Thermal Energy Conversion (CSTEC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0000957

OSTI ID:: 1383518

Journal Information:: Journal of Applied Physics, Vol. 115, Issue 12; Related Information: CSTEC partners with University of Michigan (lead); Kent State University; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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Title: Lattice thermal conductivity of UO₂ using ab-initio and classical molecular dynamics