Effect of Alloying Elements on the Electronic Structure of NiAl


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The change of the electronic structure in NiAl is investigated through DVM-the first principle method when Al in NiAl is substituted by Sc,Ti,V, Cr, Mn, Fe, Co, Ni, Cu, Zn. The results including Mulliken population, the charge distribution and cohesion energies are presented. The calculation of the electronic structure indicates that the substitution atoms take effect on the electronic structure of Ni and Al atoms surrounding the substitution atoms, and the ductility of NiAl. Among the substitution atoms that we studied, Fe, Co and Ni with more d electrons may be good for the ductility of NiAl.



Materials Science Forum (Volumes 475-479)

Main Theme:

Edited by:

Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie




F. Yang and D. L. Zhao, "Effect of Alloying Elements on the Electronic Structure of NiAl", Materials Science Forum, Vols. 475-479, pp. 3107-3110, 2005

Online since:

January 2005




[1] D. B. Miracle: Acta metal Vol. 41(1993), No. 3, pp.649-684.

[2] R.D. Noebe,A. Misra and R. Gibala: ISIJ International, V31(1991), No. 10, pp.1177-1185.

[3] Jong-Hoon Lee, Byung-Hak Choe, Zin-Hyoung Lee and Hak-Min Kim: Scripta Materialia, V40(1999), No. 7, pp.853-857.

DOI: https://doi.org/10.1016/s1359-6462(99)00004-4

[4] J.R. Alvarez and P. Rez: Acta mater. Vol49(2001), pp.795-802.

[5] Oleg N. Mryasov, Arthur J Freeman: Materials Science and Enginering A260 (1999), pp.80-93.

[6] Yan-Quan Fen, Chong-Yu Wang: Computational Materials Science, 20(2001), pp.48-56.

[7] L.G. Wang and C.Y. Wang: Materials Science Forum V294-296(1999), pp.489-492.

[8] O. Yu. Kontsevoi et. al: Philosophical Magazine Letter, Vol. 81(2001)No. 7, pp.455-463.