Embedded atom model for the liquid U-10Zr alloy based on density functional theory calculations
N Wang and T Jiang and YQ Yang and J Tian and S Hu and SM Peng and LM Yan, RSC ADVANCES, 5, 61495-61501 (2015).
Understanding the structural characteristics of U-Zr alloys is significant because they are very promising candidates for core materials in Gen IV nuclear reactors. In this work, we developed an embedded atom model for the liquid U-10Zr alloy based on density functional theory calculations and studied the structural, thermodynamic, and atomic-transport characteristics of liquid U-Zr alloys by molecular dynamics simulations based on this embedded atom model. The results showed that the mixed volume of U and Zr increased and the formation enthalpy of mixing was positive. The self-diffusion in liquid U-10Zr alloy obeyed the Arrhenius activation process; linear correlation coefficients were about 0.98 for the Arrhenius plots. The activation energies were evaluated as 33.9 and 32.6 kJ mol(-1) and the preexponential factors at 23.73 and 21.88 x 10(-5) cm(2) s(-1) for U and Zr, respectively.
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