Skip to main content
SpringerLink
Log in

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

  • Regular Article - Computational Methods
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

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.

Graphical abstract

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: All relevant data are available from the corresponding author upon reasonable request].

References

  1. L. Xue, B. Xu, D. Zhao, L. Yi, Intermetallics 55, 204 (2014)

    Google Scholar 

  2. L. Galdun, V. Vega, Z. Vargová, E.D. Barriga-Castro, C. Luna, R. Varga, V.M. Prida, A.C.S. Appl, Nano Mater. 1, 7066 (2018)

    Google Scholar 

  3. M. Armbrüster, Sci. Technol. Adv. Mater. 21, 303 (2020)

    Google Scholar 

  4. S. Naka, M. Thomas, T. Khan, Mater. Sci. Technol. 8, 291 (1992)

    Google Scholar 

  5. S. Curtarolo, G.L.W. Hart, M.B. Nardelli, N. Mingo, S. Sanvito, O. Levy, Nat. Mater. 12, 191 (2013)

    ADS  Google Scholar 

  6. R.W. Cahn, Contemp. Phys. 42, 365 (2001)

    ADS  Google Scholar 

  7. S. Curtarolo, D. Morgan, G. Ceder, Calphad 29, 163 (2005)

    Google Scholar 

  8. O. Levy, G.L.W. Hart, S. Curtarolo, J. Am. Chem. Soc. 132, 4830 (2010)

    Google Scholar 

  9. C.T. Liu, E.P. George, P.J. Maziasz, J.H. Schneibel, Mater. Sci. Eng. A 258, 84 (1998)

    Google Scholar 

  10. J.A. West, J.T. Manos, M.J. Aziz, MRS Proc. 213, 859 (1990)

    Google Scholar 

  11. Y. Kaneno, K. Asao, M. Yoshida, H. Tsuda, T. Takasugi, J. Alloys Compd. 456, 125 (2008)

    Google Scholar 

  12. J. Shyue, D.-H. Hou, M. Aindow, H. Fraser, Mater. Sci. Eng. A 170, 1 (1993)

    Google Scholar 

  13. L. Wang, X. Liu, C. Li, M. Yang, B. Wang, K. Ming, S. Zheng, J. Liang, Y. Xue, Appl. Phys. Lett. 119, 151902 (2021)

    ADS  Google Scholar 

  14. K. Gschneidner, A. Russell, A. Pecharsky, J. Morris, Z. Zhang, T. Lograsso, D. Hsu, C.H. Chester Lo, Y. Ye, A. Slager, D. Kesse, Nat. Mater. 2, 587 (2003)

    ADS  Google Scholar 

  15. A. Russell, Z. Zhang, T. Lograsso, C.C. Lo, A. Pecharsky, J. Morris, Y. Ye, K. Gschneidner, A. Slager, Acta Mater. 52, 4033 (2004)

    ADS  Google Scholar 

  16. Z. Zhang, A.M. Russell, S.B. Biner, K.A. Gschneidner, C.C.H. Lo, Intermetallics 13, 559 (2005)

    Google Scholar 

  17. J.R. Morris, Y. Ye, Y.-B. Lee, B.N. Harmon, K.A. Gschneidner, A.M. Russell, Acta Mater. 52, 4849 (2004)

    ADS  Google Scholar 

  18. G. Vaitheeswaran, V. Kanchana, X. Zhang, Y. Ma, A. Svane, S.N. Kaul, J. Phys. Condens. Matter 24, 075402 (2012)

    ADS  Google Scholar 

  19. A. Sekkal, A. Benzair, T. Ouahrani, H.I. Faraoun, G. Merad, H. Aourag, C. Esling, Intermetallics 45, 65 (2014)

    Google Scholar 

  20. J. Yuan, K. Zhang, X. Zhang, X. Li, T. Li, Y. Li, M. Ma, G. Shi, J. Alloys Compd. 578, 32 (2013)

    Google Scholar 

  21. Y. Yang, P. Wu, Q. Wang, H. Wu, Y. Liu, Y. Deng, Y. Zhou, C. Shuai, Materials (Basel). 9, 216 (2016)

    ADS  Google Scholar 

  22. M. Ikeda, M. Ueda, R. Matsunaga, M. Ogawa, M. Niinomi, Mater. Trans. 50, 2737 (2009)

    Google Scholar 

  23. R. Baldan, J. Malavazi, A.A. Couto, Mater. Sci. Technol. 33, 1192 (2017)

    Google Scholar 

  24. C. Guerra, C. Aguilar, D. Guzmán, M. Arancibia, P.A. Rojas, S. Lascano, L. Perez, Powder Metall. 58, 12 (2015)

    Google Scholar 

  25. L. Fan, F. Chen, C. Li, X. Hou, X. Zhu, J. Luo, Z.-Q. Chen, J. Magn. Magn. Mater. 497, 166060 (2020)

    Google Scholar 

  26. E. von Meerwall, D.S. Schreiber, Phys. Rev. B 3, 3970 (1971)

    ADS  Google Scholar 

  27. X. Yan, P. Brož, J. Vřešťál, J. Vlach, J. Buršík, M. Mazalová, J. Pavlů, B. Smetana, G. Rogl, M. Eiberger, A. Grytsiv, H. Michor, H. Müller, G. Giester, P. Rogl, J. Alloys Compd. 865, 158715 (2021)

    Google Scholar 

  28. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)

    ADS  Google Scholar 

  29. W. Kohn, L.J. Sham, Phys. Rev. 137, A1697 (1965)

    ADS  Google Scholar 

  30. G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)

    ADS  Google Scholar 

  31. G. Kresse, J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996)

    Google Scholar 

  32. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)

    ADS  Google Scholar 

  33. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    ADS  Google Scholar 

  34. J.D. Pack, H.J. Monkhorst, Phys. Rev. B 16, 1748 (1977)

    ADS  Google Scholar 

  35. K. Momma, F. Izumi, J. Appl. Crystallogr. 41, 653 (2008)

    Google Scholar 

  36. F.D. Murnaghan, Proc. Natl. Acad. Sci. 30, 244 (1944)

    ADS  Google Scholar 

  37. I. Kars Durukan, Y. Oztekin Ciftci, Indian J. Phys. 95, 2303 (2021). https://doi.org/10.1007/s12648-020-01887-0

    Article  ADS  Google Scholar 

  38. K. Matsunaga, T. Tanaka, T. Yamamoto, Y. Ikuhara, Phys. Rev. B 68, 085110 (2003)

    ADS  Google Scholar 

  39. A. Jain, S.P. Ong, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson, APL Mater. 1, 011002 (2013)

    ADS  Google Scholar 

  40. H.S. Abdelkader, A. Rabahi, M. Benaissa, M.K.K. Benabadji, Solid State Commun. 314–315, 113919 (2020)

    Google Scholar 

  41. M. Born, Math. Proc. Cambridge Philos. Soc. 36, 160 (1940)

    ADS  Google Scholar 

  42. S. Boucetta, J. Magnes. Alloy. 6, 90 (2018)

    Google Scholar 

  43. W. Voigt, Advances in Earth Science (Taubner, Leipzig, 1928)

    Google Scholar 

  44. A. Reuss, ZAMM - Zeitschrift Für Angew. Math. Und Mech. 9, 49 (1929)

    ADS  Google Scholar 

  45. R. Hill, Proc. Phys. Soc. Sect. A 65, 349 (1952)

    ADS  Google Scholar 

  46. X.-Q. Chen, H. Niu, D. Li, Y. Li, Intermetallics 19, 1275 (2011)

    Google Scholar 

  47. X. Li, H. Cui, R. Zhang, Sci. Rep. 6, 39790 (2016)

    ADS  Google Scholar 

  48. M. Debbarma, S. Das, B. Debnath, D. Ghosh, S. Chanda, R. Bhattacharjee, S. Chattopadhyaya, Comput. Condens. Matter 24, e00482 (2020)

    Google Scholar 

  49. S.F. Pugh, Lond. Edinburgh Dublin Philos. Mag. J. Sci. 45, 823 (1954)

    Google Scholar 

  50. D. Nguyenmanh, V. Vitek, A. Horsfield, Prog. Mater. Sci. 52, 255 (2007)

    Google Scholar 

  51. D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992)

    Google Scholar 

  52. C.M. Zener, S. Siegel, J. Phys. Colloid Chem. 53, 1468 (1949)

    Google Scholar 

  53. E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and Their Measurement (McGraw-Hill, New York, 1973)

    Google Scholar 

  54. P. Wachter, M. Filzmoser, J. Rebizant, Phys. B Condens. Matter 293, 199 (2001)

    ADS  Google Scholar 

  55. O.L. Anderson, J. Phys. Chem. Solids 24, 909 (1963)

    ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

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

    Mohammed Benaissa, Hayet Si Abdelkader, Amine Madouri & Mostafa Kerim Benabadji

Authors
  1. Mohammed Benaissa
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hayet Si Abdelkader
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Amine Madouri
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Mostafa Kerim Benabadji
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

MB: Conceptualization, methodology, software, validation, formal analysis, investigation, resources, writing and original draft preparation and visualization. HSA: Methodology, visualization, validation, writing, review and editing. AM: Methodology and resources. MKB: Validation abd review.

Corresponding author

Correspondence to Mohammed Benaissa.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Benaissa, M., Abdelkader, H.S., Madouri, A. et al. Ab initio comparative study of B2–MnX intermetallics with X = V, Nb, Ta. Eur. Phys. J. B 95, 23 (2022). https://doi.org/10.1140/epjb/s10051-021-00268-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/s10051-021-00268-8

Search

Navigation