The MD simulation of thermal properties of plutonium dioxide
MJ Wan and L Zhang and JG Du and DH Huang and LL Wang and G Jiang, PHYSICA B-CONDENSED MATTER, 407, 4595-4599 (2012).
The thermodynamic properties of PuO2 have been investigated between 300 and 3000 K by molecular dynamics (MD) simulation with empirical interaction potential. The properties include melting point, lattice parameter variation, enthalpy and heat capacity. The melting point of two-phase simulation (TPS) is in agreement with the experimental value, and it gives a much lower value than one-phase simulation (OPS). The lattice parameter and heat capacity at high temperatures are expressed as a(T) = 5.38178 + 4.38x10(-5)T + 6.5525 x 10(-9)T(2) + 0.9362 x 10(-12)T(3) and C-P(KJ center dot mol(-1)center dot K-1) = 18648.8e(474.5/T)/(T-2(e(474.5/T)-1)(2)) + 9.337 x 10(-6)T, respectively. True linear thermal expansion coefficient (TLTEC) a is about 8.89 x 10(-6) K-1 at 300 K. Our simulation results are in good agreement with experimental and other theoretical data. (C) 2012 Elsevier B.V. All rights reserved.
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