Elastic Properties of B2-NiAl with W addition: A first-principles study
Ponomareva A. V. 1
1Materials Modeling and Development Laboratory, National University of Science and Technology ‘MISIS’, Moscow, Russia
Email: alena.ponomareva@misis.ru

The effect of tungsten alloying on the elastic properties of B2-NiAl at low-temperature and high-temperature distribution of W atoms on sublattices. By means of the exact muffin-tin orbitals method in conjunction with the coherent potential approximation, the constants C11,C12,C44, Young's modulus E, shear modulus G, Cauchy pressure values, G/B ratios are calculated. Using phenomenological criteria of the correlation between ductility and elastic properties of solution phases, it has been shown that the addition of tungsten could yield improved ductility for B2-NiAl in both types of alloys. It is established that with the high-temperature distribution of W atoms on the Al sublattice, there is a loss of mechanical stability and a decrease in mechanical properties with increasing W concentration. In alloys with a low-temperature distribution of tungsten atoms between Al and Ni sites a unique combination of properties occurs: in addition to the ductility enhancement, a simultaneous increase of the elastic constants C44 and C11 and C11, shear modulus G, Young's modulus E with increasing W content is observed. The differences in the behavior of elastic constants in alloys with different types of tungsten distribution on NiAl sublattices are analyzed by calculating the density of electronic states. Keywords: NiAl, alloying elements, tungsten, elastic properties, ductility, first-principles calculations.
  1. N. Trung, H. Phuong, M.D. Starostenkov. Lett. Mater. 9, 168 (2019)
  2. E.M. Schulson, D.R. Barker. Scripta Met. 17, 519 (1983)
  3. H. Li, J. Guo, H. Ye, Q. Wang, J.C. He. Mater. Lett. 62, 61 (2008)
  4. G. Frommeyer, R. Rablbauer, H.J. Schafer. Intermetallics 18, 299 (2010)
  5. K. Ishida, R. Kainuma, N. Ueno, T. Nishizawa. Met. Mater. Trans. A 22, 441 (1991)
  6. V.V. Gostishchev, I.A Astapov, S.N. Khimukhin. Inorganic Mater.: Appl. Res. 8, 546 (2017)
  7. E. Liu, Y. Gao, J. Jia, Y Bai, W. Wang. Mater. Sci. Eng. A 592, 201 (2014)
  8. S. Ameri, Z Sadeghian, I Kazeminezhad. Intermetallics 76, 41 (2016)
  9. A.I. Kovalev, D.L Wainstein, A.Y. Rashkovskiy. Appl. Surf. Sci. 354, 323 (2015)
  10. C. Zhang, P. Han, J. Li, M. Chi, L. Yan, Y. Liu, X. Liu, B. Xu. J, Phys. D 41, 095410 (2008)
  11. C. Jiang, J. Sordelet, B. Gleeson. Acta Mater. 54, 2361 (2006)
  12. C. Zhang, F. Tian, X. Ni. Chin. Phys. B 29, 036201 (2020)
  13. P. Lazar, R. Podloucky. Phys. Rev. B 73, 104114 (2006)
  14. A.V. Ponomareva, E.I. Isaev, Yu.Kh. Vekilov, I.A. Abrikosov, Phys. Rev. B 85, 144117 (2012)
  15. A.V. Ponomareva, Y.K. Vekilov, I.A. Abrikosov. J. Alloys Compd 586,S274 (2014)
  16. K.P. Sidnov, D.S. Belov, A.V. Ponomareva, I.A. Abrikosov, A.M. Zharmukhambetova, N.V. Skripnyak, S.A. Barannikova, A.S. Rogachev, S. Rouvimov, A.S. Mukasyan. J. Alloys Compd. 688, 534 (2016)
  17. C. Jiang. Acta Mater. 55, 4799 (2007)
  18. L. Vitos. Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications. Springer-Verlag, London (2007)
  19. G. Grimvall. Thermophysical Properties of Materials, 1st ed., Elsevier, N.Y. (1999)
  20. C. Asker, L. Vitos, I.A. Abrikosov. Phys. Rev. B 79, 214112 (2009)
  21. D. Pettifor. Mater. Sci. Technol. 8, 345 (1992)
  22. S.F. Pugh. Phil. Mag. 45, 823 (1954)
  23. L. Vitos, I.A. Abrikosov, B. Johansson. Phys. Rev. Lett. 87, 156401 (2001)
  24. L. Vitos, P.A. Korzhavyi, B. Johansson. Phys. Rev. Lett. 88, 155501 (2002)
  25. J. Zhang, C. Cai, G. Kim, Y. Wang, W. Chen. npj Comput. Mater. 8, 89 (2022)
  26. D. Music, T. Takahashi, L. Vitos, C. Asker, I.A. Abrikosov, J.M. Schneider. Appl. Phys. Lett. 91, 191904 (2007)
  27. T. Gebhardt, D. Music, D. Kossmann, M. Ekholm, I.A. Abrikosov, L. Vitos, J.M. Schneider. Acta Mater. 59, 3145 (2011)
  28. J. Zhang, P.A. Korzhavyi, J. He, Materials Today Commun. 28, 102551 (2021)
  29. J.P. Perdew, K. Burke, M. Ernzerhof. Phys. Rev. Lett. 77, 3865 (1996)
  30. J. Kollar, L. Vitos, H.L. Skriver. In: Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Method, Lecture Notes in Physics / Ed. H. Dreysse. Springer-Verlag, Berlin (2000). P. 85
  31. G. Simmons, H. Wang. Single Crystal Elastic Constants and Calculated Aggregate Properties: A Handbook. MIT Press, Cambridge, MA (1971)
  32. N. Rusovicand, H. Warlimont. Phys. Status Solidi A 44, 609 (1977)
  33. T. Davenport, L. Zhou, J. Trivisonno Phys. Rev. B 59, 3421 (1999)
  34. M. Mostoller, R. M. Nicklow, D. M. Zehner, S.-C. Lui, J.M. Mundenar, E.W. Plummer. Phys. Rev. B 40, 2856 (1989)

Подсчитывается количество просмотров абстрактов ("html" на диаграммах) и полных версий статей ("pdf"). Просмотры с одинаковых IP-адресов засчитываются, если происходят с интервалом не менее 2-х часов.

Дата начала обработки статистических данных - 27 января 2016 г.


Ioffe Institute

Institute Officers:

Director: Sergei V. Ivanov

Contact us:

26 Polytekhnicheskaya, Saint Petersburg 194021, Russian Federation
Fax: +7 (812) 297 1017
Phone: +7 (812) 297 2245
E-mail: post@mail.ioffe.ru