Embedded atom model for the liquid U–10Zr alloy based on density functional theory calculations

Abstract

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 × 10⁻⁵ cm² s⁻¹ for U and Zr, respectively.