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

Mohammed Benaissa (), Hayet Si Abdelkader, Amine Madouri and Mostafa Kerim Benabadji
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Mohammed Benaissa: University of Tlemcen
Hayet Si Abdelkader: University of Tlemcen
Amine Madouri: University of Tlemcen
Mostafa Kerim Benabadji: University of Tlemcen

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 2, 1-8

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

Date: 2022
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DOI: 10.1140/epjb/s10051-021-00268-8

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