Calculation of the displacement energy of α and γ uranium

Uranium (U) is alloyed with molybdenum (Mo) or zirconium (Zr) in order to stabilize the high-temperature body-centered cubic gamma phase of uranium for use in nuclear reactors. Although these two alloy systems possess different mechanical, chemical and thermodynamic properties, they exhibit a similarity in that there exists alpha variable degree of phase decomposition from the cubic gamma phase of uranium to the orthorhombic a phase of uranium, depending on both the Mo/Zr content and fabrication conditions. These two alpha phases of uranium are believed to exhibit distinct swelling and radiation damage behavior. Understanding the differences in behavior under irradiation between the alpha and gamma phases can provide valuable information to guide the manufacturing process of U alloys and can inform multiphysics, continuum-level fuel performance codes. The threshold displacement energy (TDE) is the minimum amount of kinetic energy required to displace an atom from its lattice site. It is critically important to determine an accurate value of the TDE in order to calculate the total number of displacements due to a given irradiation condition, and thus to understand the materials response to irradiation. In this study, molecular dynamics simulations have been performed to calculate the threshold displacement energy for both the alpha and gamma phases of uranium as a function of temperature. This study utilizes three different interatomic potentials that have been previously developed: U MEAM, U-Zr MEAM and U-Mo ADP. The threshold displacement energy in gamma U at 800 K is 73.2 eV, 47.1 eV and 35.6 eV for the U MEAM, U-Zr MEAM and U-Mo ADP potentials. respectively. The threshold displacement energy for alpha U at 600 K is 66.3 eV for the U-Mo ADP. Published by Elsevier B.V.