A first step towards understanding thermomechanical behavior of the Nb-Cr system through interatomic potential development and molecular dynamics simulations.

Utilizing a preliminary interatomic potential, this work represents an initial exploration into the thermomechanical behavior of NbCr solid solutions. Specifically, it examines the effect of different amounts of Cr solute, for which information in the literature is limited. The employed interatomic potential was developed according to the embedded atom model (EAM), and was trained on data derived from density functional theory calculations.

Impact of Dilute Amounts of Fission Products on the Mechanical Behavior of Ni.

Fission products may interact with structural materials in various nuclear energy applications and cause their mechanical performance to deteriorate. Therefore, it is important to study the effects of different fission products on the mechanical properties of structural materials. In this work, nickel was chosen as a model structural material system and dilute amounts of uranium and fission product impurities X = (Tc, Te, Sb, Ce, Eu, and U) up to 4 at % were used.

Adsorption of Oxygen to High Entropy Alloy Surfaces for up to 2 ML Coverage Using Density Functional Theory and Monte Carlo Calculations.

High-entropy alloys (HEAs) manufactured with refractory elements are candidates for high-temperature structural applications. To enhance our understanding of oxidation in these complex systems, the early stages of oxidation on the surface of AlNbTaTiZr were studied using density functional theory and thermodynamic modeling. Surface slabs were generated from bulk configurations sampled from equilibrium using a multicell Monte Carlo method for phase prediction.