Ab initio comparative study of B2–MnX intermetallics with X = V, Nb, Ta

Energetic, structural, electronic, mechanical and thermodynamic properties of B2–MnX intermetallics with X = V , Nb, and Ta have been investigated using first-principles calculations. The results show that MnV, MnNb, and MnTa compounds are thermodynamically and mechanically stable in the B2 structure. Mechanical property analysis indicates that the MnX intermetallics have remarkable ductility in the order MnNb > MnTa > MnV , which are part of the unusual category of intrinsic ductile B2 intermetallics. Graphical abstract