A Comparison between ∑3 Asymmetrical Tilt Grain Boundary Energies in Niobium Obtained Analytically and through Molecular Dynamics Based Simulations

Abstract

Niobium is an important constituent of Zr-Nb alloys being used widely in the nuclear industries as fuel claddings and pressure tubes. In this article, MD based simulations are performed to obtain grain boundary (GB) energies in ∑3 symmetrical and asymmetrical tilt grain boundaries (ATGBs) along <110> tilt axis. Grain boundary energies are also obtained analytically by utilizing the equation establishing the relationship between inclination angle and grain boundary energy for ATGBs. It is observed that in both the cases the GB energies increase with the increase in inclination angle of the ATGBs. The increase in the GB energy follows the same trend with a little offset between the results obtained analytically and MD based simulations. The offset between both the results can be attributed to the limitations of the potentials employed for the simulations. MD based simulations thus provide an accurate method to calculate the GB energies.