Eur. Phys. J. B (2022) 95: 23
https://doi.org/10.1140/epjb/s10051-021-00268-8

Regular Article - Computational Methods

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

Laboratory of Materials Discovery, Unit of Research Materials and Renewable Energies, LEPM-URMER, University of Tlemcen, Tlemcen, Algeria

^a mohammed.benaissa@univ-tlemcen.dz

Received: 15 September 2021
Accepted: 18 December 2021
Published online: 8 February 2022

Abstract

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 $\mathrm{MnNb}>\mathrm{MnTa}>\mathrm{MnV}$, which are part of the unusual category of intrinsic ductile B2 intermetallics.