Computer Simulation: A Tool for Researching the Basic Physical Properties of NiAl and Ni₃Al

Abstract:

The crystal structures, lattice parameters, volumes, elastic constants, bulk moduli and shear moduli of the binary NiAl and Ni₃Al alloys have been predicted by taking the first-principles plane-wave method in combination with ultra-soft pseudo-potentials. Also the pressure dependence of C_ij, B and G are described and quantitatively discussed. The calculated results agree with the experimental data. The elastic constants obtained from our calculations meet their mechanical stability criteria. The DOS results show that the strong Ni-Al interaction plays an important role in the chemical bond of the Ni-Al alloys. Our predictions should be testified by the experimental investigations.

• Periodical: Advanced Materials Research (Volumes 989-994)
• Pages: 216-219
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.989-994.216
• Online since: July 2014
• Authors: Chao Xu, Dong Chen*
• Keywords: Band Structure, Bulk Modulus, Computer Simulation, Elastic Constants

References

[1] G. Frommeyer, R. Rablbauer and H.J. Schäfer: Intermetallics Vol. 18 (2010), p.299.

[2] A. Misra, R. Gibala and R.D. Noebe: Metall. Mater. Trans. A Vol. 30A (1999), p.1003.

[3] H. Hou, Z. Wen, Y. Zhao, L. Fu, N. Wang and P. Han: Intermetallics Vol. 44 (2014), p.110.

[4] H. Yasuda, T. Takasugi and M. Koiwa: Acta. Metall. Mater. Vol. 40 (1992), p.381.

[5] Y. Wang, Z.K. Liu and L.Q. Chen: Acta Mater. Vol. 52 (2004), p.2665.

[6] S. He, P. Peng, L. Peng, Y. Chen, H. Wei and Z. Hu: J. Alloys Compd. Vol. 597 (2014), p.243.

[7] Z.F. Zhang, B. Gleeson, K. Jung, L. Li and J.C. Yang: Acta Mater. Vol. 60 (2012), p.5273.

[8] N.P. Padture, M. Gell and E.H. Jordan: Science Vol. 296 (2002), p.280.

[9] J.Q. He, Y. Wang, M.F. Yan, Y. Yang and L. Wang: Comput. Mater. Sci. Vol. 50 (2010), p.545.

[10] A. Hussain, S. Aryal, P. Rulis, M.A. Choudhry, J. Chen and W.Y. Ching: J. Alloys Compd. Vol. 509 (2011), p.5230.

[11] S.L. Shang, Y. Wang, D.E. Kim and Z.K. Liu: Comput. Mater. Sci. Vol. 47 (2010), p.1040.

[12] S. Saadi, B. Hinnemann, C.C. Rappel, S. Helveg, F. Abild-Pedersen and J.K. Nǿrskov: Surf. Sci. Vol. 605 (2011), p.582.

[13] H.Z. Fu, Z.F. Hou, J. Fu and Y.M. Ma: Intermetallics Vol. 42 (2013), p.156.

[14] Y. Wang, J.Q. He, M.F. Yan, C.Q. Li, L. Wang and Y. Zhou: J. Mater. Sci. Technol. Vol. 27 (2011), p.719.

[15] N. Troullier and J.L. Martins: Phys. Rev. B Vol. 43 (1991), p. (2006).

[16] H.J. Monkhorst and J.D. Pack: Phys. Rev. B Vol. 13 (1976), p.5188.

[17] J.P. Perdew, K. Burke and M. Ernzerhof: Phys. Rev. Lett. Vol. 77 (1996), p.3865.

[18] P.M. Rao, S. Suryanarayana, K.S. Murthy and S.N. Naidu: J. Phys.: Cond. Mat. Vol. 1 (1989), p.5357.

[19] S. Yip, J. Li, M. Tang and J. Wang: Mater. Sci. Eng. A Vol. 317 (2001), p.236.

[20] J.W. Oh, C.Y. Kim, K.S. Nahm and K.S. Sim: J. Alloys Compd. Vol. 278 (1998), p.270.

[21] J.Y. Rhee, B.N. Harmon and D.W. Lynch: Phys. Rev. B Vol. 55 (1997), p.4124.