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. While the potential demonstrated reasonable accuracy and predictive power when tested, various results highlight deficiencies and encourage further development and training. Mechanical strength, heat capacities, thermal expansion coefficients, and thermal conductivities were found to decrease with Cr content. Elastic coefficients, too, were observed to be strongly dependent on Cr composition. The Pugh embrittlement criterion was not satisfied for any of the compositions and temperatures explored. Gibbs free energy calculations performed on C14, C15, and C36 NbCr \(_{2}\) $_2^{}$ allotropes predicted the C36 structure to be the most thermodynamically favorable across all investigated temperatures and it was found that C36 becomes increasingly more stable relative to the other two phases with increased pressure. The inability of this work to accurately capture the stability of the different Laves phases is most likely due to the shortcomings in the developed potential.