Electronic Structure Analysis for the Effect of Hf, Zr Addition on the Ms of TiNi Alloys
By using the discrete variational method and constructing cluster model, the effect of a few Hf、Zr addition on martensite transformation temperature of TiNi alloy was investigated in electronic level. It is found that the bond order of the strongest bond in the clusters is promoted by introducing the Hf、Zr atoms and the magnitude of bond order is ascendant with increasing number of Hf、Zr atoms in the cluster. At the same time, contour plots of valence charge density on the parent (110) plane show the variety on bond. The change of martensite transformation temperature of TiNi alloy with Hf、Zr concentrations can be reflected by the value of the density of states at the Fermi level for the (110) crystal plane.
Z.Y. Zhong, H. Saka, T.H. Kim, E.A. Holm, Y.F. Han and X.S. Xie
L. Cui et al., "Electronic Structure Analysis for the Effect of Hf, Zr Addition on the Ms of TiNi Alloys", Materials Science Forum, Vols. 475-479, pp. 1921-1924, 2005