First-principles study on elastic and superconducting properties of Nb3Sn and Nb3Al under hydrostatic pressure

The low temperature superconducting materials, such as Nb3Sn and Nb3Al, have similar crystal structures and elastic properties. However, their critical-temperature degradations always show the distinct way under mechanical stresses. In this study, first-principles calculations for the low temperature superconductors based on plane-wave pseudo-potential density functional theory within the generalized gradient approximation are implemented, and the elastic moduli of Nb3Sn and Nb3Al and those superconductivities in the presence of hydrostatic pressure are evaluated. The Debye temperatures are obtained by the bulk moduli and shear moduli of superconducting materials. The MacMillan equation is further used to acquire the critical temperatures of Nb3Sn and Nb3Al under different hydrostatic pressures. It is found that the elastic constants and bulk moduli of the low temperature superconductors are enhanced by the applied hydrostatic pressure, while the critical temperatures usually are decreased with the pressure. Additionally, the decrease of critical-temperature for Nb3Sn is more sensitive to the hydrostatic pressure than the one for Nb3Al. The prediction results show good agreement with the experimental results in the literatures qualitatively.