A method was proposed, based upon electronic structure calculations, for the prediction of the substitutional behavior of alloying elements. The electronic structures of 36 elements which occupied both Ti and Ni sites were calculated by using the discrete variational-X cluster method. A diagram was constructed by using the total bond orders between the alloying elements and surrounding atoms. It was found that 2 lines on the diagram separated the alloying elements into 3 groups. The elements which were located outside of the 2 lines occupied Ti or Ni sites; regardless of the composition. The substitutional behavior of intermediate elements was affected by the alloy composition.

X.D.Sheng, S.Yan, L.Dong, H.Z.Qi: Philosophical Magazine A, 1997, 75[4], 1185-9