Thermal conductivity analysis of BaUO3 and BaZrO3 by semiempirical molecular dynamics simulation

We performed the semiempirical molecular dynamics (MD) simulation for perovskite type BaUO3 and BaZrO3, and analyzed their thermal conductivities. The Morse-type potential function added to the Busing-Ida type potential was employed for the ionic interactions. The interatomic potential parameters were determined based on the experimental values of the lattice parameters of the perovskites. From the MD simulation, it is suggested that BaUO3 has a larger phonon scattering probability than BaZrO3, indicating that the thermal conductivity of BaUO3 is lower than that of BaZrO3. This result agrees well with the experimental data measured by the present authors.