Density functional theory models developed over the past decade provide unique
information about the structure of nanoscale defects produced by irradiation and about the …

Ab initio calculations have been performed on all solid phases of U metal and U-Zr alloy, the
basis of a promising metallic fuel for fast nuclear reactors. Based on generalized gradient …

A new interatomic potential for a uranium–molybdenum system with xenon is developed in
the framework of an embedded atom model using a force-matching technique and a dataset …

Using the force-matching method we develop an interatomic potential that allows us to study
the structure and properties of α-U, γ-U and liquid uranium. The potential is fitted to the …

Nano-gas bubble superlattices are often observed in irradiated UMo nuclear fuels. However,
the formation mechanism of gas bubble superlattices is not well understood. A number of …

A new thermodynamic description of the U–Zr system is developed using the CALPHAD
(CALculation of PHAse Diagrams) method with the aid of ab initio calculations …

We present results of investigation of point defects formation and diffusion in pure γ-U and γ-
U–Mo fuel alloys. The study was performed using molecular dynamics simulation with the …

A semi-empirical Modified Embedded Atom Method (MEAM) potential is developed for
application to the high temperature body-centered-cubic uranium–zirconium alloy (γ-U–Zr) …

We review the state of first-principles density functional theory (DFT) modeling of nuclear
fuel materials. DFT-based first-principles modeling has emerged as a quantitatively rigorous …

Xe gas bubble superlattice formation is observed in irradiated uranium–10 wt%
molybdenum (U10Mo) fuels. However, the thermodynamic properties of the bubbles (the …