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First-Principles Calculations of Defect Structures in B2 AlCo and GaCo

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Abstract

First-principles electronic structure calculations have been performed for defect structures in nonstoichiometric B2 AlCo and GaCo. To determine the type of constitutional defects, the compositional dependence of the energy of formation and lattice parameter was obtained by calculations employing supercells of various sizes (16 and 32 atoms) as well as special quasirandom structures (SQSs) developed for random pseudobinary A1−x B x C with compositions x = 0.25 and 0.5. According to the results, Co vacancies are the constitutional point defects in the Al-rich side of both B2 AlCo and B2 GaCo, while Co vacancies present the minimum energy for the Ga-rich side. For the Co-rich side of both B2 AlCo and B2 GaCo, the Co antisite is the most stable defect. To investigate the thermal defect concentrations at finite temperature, we adopted the Wagner–Schottky model using enthalpies of formation of point defects obtained from the SQS approach. The present results suggest that the predominant thermal defects in AlCo are of complex type whereas for GaCo they are of interbranche Co type. The results of these calculations show agreement with available theoretical and experimental data.

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References

  1. J.H. Westbrook, R.L. Fleischer, Intermetallic Compounds—Principles and Practice (Wiley, Berlin, 2002)

    Book  Google Scholar 

  2. S. Whang, D. Pope, C. Liu, High Temperature Aluminides and Intermetallics (Elseiver, Amsterdam, 1993)

    Google Scholar 

  3. D.B. Miracle, Acta Mater. B41, 649–684 (1993)

    Article  Google Scholar 

  4. M. Kogachi, T. Haraguchi, Mater. Sci. Eng. 312, 189–195 (2001)

    Article  Google Scholar 

  5. T.B. Massalski, H. Okamoto, Binary Alloy Phase Diagrams (ASM International, Geauga County, 1990)

    Google Scholar 

  6. F. Stein, C. Heb, N. Dupin, Intermetallics 39, 58–68 (2013)

    Article  Google Scholar 

  7. A. Lozovoi, K. Ponomarev, Y. Vekilov, P. Korzhavyi, I. Abrikosov, Phys. Solid State 41, 1494–1499 (1999)

    Article  ADS  Google Scholar 

  8. H. Xiao, I. Baker, Intermetallics 58, 0956–7151 (1993)

    Google Scholar 

  9. M. Kogachi, T. Tanahashi, Scr. Mater. B35, 849–854 (1996)

    Article  Google Scholar 

  10. C. Jiang, L.Q. Chen, Z.K. Liu, Acta Mater. 53, 2643–2652 (2005)

    Article  Google Scholar 

  11. C. Jiang, L.Q. Chen, Z.K. Liu, Intermetallics 14, 248–254 (2006)

    Google Scholar 

  12. A. Hidoussi, A.B. Bouzida, M.H. Braga, H. Righi, Mod. Phys. Lett. B 29, 1550234 (2015)

    Article  ADS  Google Scholar 

  13. M. Mizuno, H. Araki, Y. Shirai, Mater. Trans. 47, 1112–1116 (2005)

    Article  Google Scholar 

  14. H. Ohtani, Y. Chen, M. Hasebe, Mater. Trans. 45, 1489–1498 (2004)

    Article  Google Scholar 

  15. P.A. Korzhavyi, A.V. Ruban, A.Y. Lozovoi, Y.K. Vekilov, I.A. Abrikosov, B. Johansaon, Phys. Rev. B 61, 6003–6018 (2000)

    Article  ADS  Google Scholar 

  16. C. Fu, J. Zou, Acta Mater. 44, 1471–1478 (1996)

    Article  Google Scholar 

  17. C.L. Fu, Y.-Y. Ye, M.H. Yoo, K.M. Ho, Phys. Rev. B 48, 6712–6715 (1993)

    Article  ADS  Google Scholar 

  18. C.L. Fu, Phys. Rev. B 52, 3151–3158 (1995)

    Article  ADS  Google Scholar 

  19. B. Meyer, M.F. Ahnle, Phys. Rev. B 59, 6072–6082 (1999)

    Article  ADS  Google Scholar 

  20. Y. Song, Z. Guo, R. Yang, D. Li, Acta Mater. 49, 1647–1654 (2001)

    Article  Google Scholar 

  21. N. Medvedeva, Y. Gornostyrev, D. Novikov, O. Mryasov, A. Freeman, Acta Mater. 46, 3433–3442 (1998)

    Article  Google Scholar 

  22. K. Parlinski, P. Jochym, R. Kozubski, P. Oramus, Intermetallics 11, 157–160 (2003)

    Article  Google Scholar 

  23. D. Djajaputra, B.R. Cooper, Phys. Rev. B 64, 085121 (2001)

    Article  ADS  Google Scholar 

  24. A. Kellou, H. Feraoun, T. Grosdidier, C. Coddet, H. Aourag, Acta Mater. 52, 3263–3271 (2004)

    Article  Google Scholar 

  25. C. Colinet, J.C. Tedenac, Comput. Mater. Sci. 85, 94–101 (2014)

    Article  Google Scholar 

  26. H.S. Saini, M. Singh, A.H. Reshak, M.K. Kashyap, Comput. Mater. Sci. 74, 114–118 (2013)

    Article  Google Scholar 

  27. G. Qin, X. Wang, J. Zheng, C. Kong, B. Zeng, Comput. Mater. Sci. 81, 259–263 (2014)

    Article  Google Scholar 

  28. M.E. Grillo, S.D. Elliott, J. Rodreguez, R. Anez, D.S. Coll, A. Suhane, L. Breuil, A. Arreghini, R. Degraeve, A. Shariq, V. Beyer, M. Czernohorsky, Comput. Mater. Sci. 81, 178–183 (2014)

    Article  Google Scholar 

  29. E. Flage-Larsen, Comput. Mater. Sci. 98, 220–225 (2015)

    Article  Google Scholar 

  30. A. Zunger, S.H. Wei, L.G. Ferreira, J.E. Bernard, Phys. Rev. Lett. 65, 353–356 (1990)

    Article  ADS  Google Scholar 

  31. S.H. Wei, L.G. Ferreira, J.E. Bernard, A. Zunger, Phys. Rev. B 42, 9622–9649 (1990)

    Article  ADS  Google Scholar 

  32. T. Ghosh, A.P. Jena, B. Sanyal, H. Sonomura, T. Fukuda, T. Kakeshita, P. Mukhopadhyay, A. Mookerjee, J. Alloys Compd. 613, 306–311 (2014)

    Article  Google Scholar 

  33. P.E. Blochl, Phys. Rev. B 50, 17953–17979 (1994)

    Article  ADS  Google Scholar 

  34. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758–1775 (1999)

    Article  ADS  Google Scholar 

  35. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865–3868 (1996)

    Article  ADS  Google Scholar 

  36. G. Kresse, M. Marsman and J. Furthmuller, VASP the GUIDE, University of Vienna (2012)

  37. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188–5192 (1976)

    Article  ADS  MathSciNet  Google Scholar 

  38. B. Yanchitsky, A. Timoshevskii, Comput. Phys. Commun. 139, 235–242 (2001)

    Article  ADS  Google Scholar 

  39. C. Wagner, W. Schottky, Z. Phys, Chem. B 11, 163–210 (1930)

    Google Scholar 

  40. E.T. Henig, H.L. Lukas, G.Z. Petzow, Metallkd B71, 398–402 (1980)

    Google Scholar 

  41. Z. Du, Z. Jiang, C. Li, J. Alloys Compd. 427, 148–152 (2007)

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. Laboratoire d’Etude Physico-Chimique des Materiaux (LEPCM), Physics Department, Faculty of Matter Science, University Batna 1, Batna, Algeria

    Abdelhak Kerboub, El-djemai Belbacha, Aissam Hidoussi, Yassine Djaballah & Aissa Belgacem-Bouzida

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  1. Abdelhak Kerboub
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  2. El-djemai Belbacha
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  3. Aissam Hidoussi
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  4. Yassine Djaballah
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  5. Aissa Belgacem-Bouzida
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Correspondence to Yassine Djaballah.

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Kerboub, A., Belbacha, Ed., Hidoussi, A. et al. First-Principles Calculations of Defect Structures in B2 AlCo and GaCo. J. Phase Equilib. Diffus. 38, 143–150 (2017). https://doi.org/10.1007/s11669-017-0526-y

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  • DOI: https://doi.org/10.1007/s11669-017-0526-y

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