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Ab initio calculations of the mechanical and acoustic properties of Ti2-based Heusler alloys under pressures

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Abstract

The mechanical and acoustic properties of Ti2NiZ (Z = Al, Ga and In) Heusler alloys under different pressures were studied based on the second- and third-order elastic constants obtained by the ab initio calculations combined with homogeneous deformation theory. The results showed that the mechanical stability is reduced while the ductility is improved with increasing pressure for all three alloys. As the pressure increases, the acoustic velocities of these alloys increase except for the transverse acoustic velocities in ⟨110⟩ direction of Ti2NiGa and Ti2NiIn. The Debye temperature and minimum thermal conductivity were also predicted in terms of the obtained acoustic velocities, which increase with increasing pressure for all three alloys. The calculated lattice constants, band gaps and second-order elastic constants were in agreement with the available theoretical values.

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References

  1. N. Xing, Y. Gong, W. Zhang, J. Dong, H. Li, Comput. Mater. Sci. 45, 489 (2009)

    Article  Google Scholar 

  2. T. Graf, C. Felser, S.S.P. Parkin, Prog. Solid State Chem. 39, 1 (2011)

    Article  Google Scholar 

  3. H.C. Kandpal, G.H. Fecher, C. Felser, J. Phys. D: Appl. Phys. 40, 1507 (2007)

    Article  ADS  Google Scholar 

  4. L. Feng, C. Tang, S. Wang, W. He, J. Alloys Compd. 509, 5187 (2011)

    Article  Google Scholar 

  5. N. Zheng, Y. Jin, J. Magn. Magn. Mater. 324, 3099 (2012)

    Article  ADS  Google Scholar 

  6. X.P. Wei, J.B. Deng, G.Y. Mao, S.B. Chu, X.R. Hu, Intermetallics 29, 86 (2012)

    Article  Google Scholar 

  7. X.P. Wei, Y.D. Chu, X.W. Sun, J.B. Deng, Eur. Phys. J. B 86, 450 (2013)

    Article  ADS  Google Scholar 

  8. A. Boudali, M. Zemouli, F. Saadaoui, M.D. Khodja, J. Supercond. Nov. Magn. 30, 15 (2017)

    Article  Google Scholar 

  9. H.M. Huang, S.J. Luo, K.L. Yao, J. Supercond. Nov. Magn. 27, 1579 (2014)

    Article  Google Scholar 

  10. F. Ahmadian, J. Alloys Compd. 576, 279 (2013)

    Article  Google Scholar 

  11. Q.L. Fang, J.M. Zhang, K.W. Xu, V. Ji, J. Magn. Magn. Mater. 345, 171 (2013)

    Article  ADS  Google Scholar 

  12. Q.L. Fang, J.M. Zhang, K.W. Xu, J. Magn. Magn. Mater. 349, 104 (2014)

    Article  ADS  Google Scholar 

  13. Q.L. Fang, J.M. Zhang, K.W. Xu, V. Ji, J. Magn. Magn. Mater. 351, 25 (2014)

    Article  ADS  Google Scholar 

  14. X.P. Wei, Y.D. Chu, X.W. Sun, E. Yan, J.B. Deng, Y.Z. Xing, Mater. Res. Bull. 62, 212 (2015)

    Article  Google Scholar 

  15. J.J. Zhao, J.M. Winey, Y.M. Gupta, Phys. Rev. B 75, 94105 (2007)

    Article  ADS  Google Scholar 

  16. M. Łopuszyński, J.A. Majewski, Phys. Rev. B 76 , 45202 (2007)

    Google Scholar 

  17. H. Wang, M. Li, Phys. Rev. B 79, 224102 (2009)

    Article  ADS  Google Scholar 

  18. C. Wang, J. Gu, W. Zhang, B. Sun, D. Liu, G. Liu, Comput. Mater. Sci. 124, 375 (2016)

    Article  Google Scholar 

  19. Y.F. Wen, D.L. Wu, R.P. Cao, L.L. Liu, L. Song, J. Supercond. Nov. Magn. 30, 1749 (2017)

    Article  Google Scholar 

  20. G. Kresse, J. Hafner, Phys. Rev. B 48, 13115 (1993)

    Article  ADS  Google Scholar 

  21. G. Kresse, J. Furthmller, Comput. Mater. Sci. 6, 15 (1996)

    Article  Google Scholar 

  22. G. Kresse, J. Furthmller, Phys. Rev. B 54, 11169 (1996)

    Article  ADS  Google Scholar 

  23. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)

    Article  ADS  Google Scholar 

  24. G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  26. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997)

    Article  ADS  Google Scholar 

  27. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    Article  ADS  MathSciNet  Google Scholar 

  28. S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001)

    Article  ADS  Google Scholar 

  29. S. Baroni, P. Giannozzi, E. Isaev, Rev. Mineral. Geochem. 71, 39 (2010)

    Article  Google Scholar 

  30. A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 78, 134106 (2008)

    Article  ADS  Google Scholar 

  31. F. Mouhat, F.X. Coudert, Phys. Rev. B 90, 224104 (2014)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  33. S.F. Pugh, Philos. Mag. 45, 823 (1954)

    Article  Google Scholar 

  34. I.N. Frantsevich, F.F. Voronov, S.A. Bokuta, in Elastic constants and elastic moduli of metals and insulators handbook edited by I.N. Frantsevich (Naukova Dumka, Kiev, 1983), pp. 60–180

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

    Article  Google Scholar 

  36. R.R. Rao and A. Padmaja, J. Appl. Phys. 62, 440 (1987)

    Article  ADS  Google Scholar 

  37. D. Singh, D.K. Pandey, Pramana 72, 389 (2009)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  39. E. Schreiber, O.L. Anderson, N. Soga, Elastic constants and their measurements (New York, McGraw, 1973)

  40. D.G. Cahill, R.O. Pohl, Ann. Rev. Phys. Chem. 39, 93 (1988)

    Article  ADS  Google Scholar 

  41. J. Callaway, Phys. Rev. 113, 1046 (1959)

    Article  ADS  Google Scholar 

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Authors and Affiliations

  1. School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an, 343009, P.R. China

    Yufeng Wen, Xiaoguang Yu, Yuanxiu Ye, Donglan Wu & Qingdong Gou

  2. School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200240, P.R. China

    Yufeng Wen

  3. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang, 621900, P.R. China

    Xianshi Zeng

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  1. Yufeng Wen
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  2. Xiaoguang Yu
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  3. Xianshi Zeng
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Correspondence to Yufeng Wen.

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Wen, Y., Yu, X., Zeng, X. et al. Ab initio calculations of the mechanical and acoustic properties of Ti2-based Heusler alloys under pressures. Eur. Phys. J. B 91, 140 (2018). https://doi.org/10.1140/epjb/e2018-90261-y

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