“…Theoretical studies on binary and multicomponent Ni 3 Al based intermetallics mainly intend to analyse the kinetics of the ordering processes [6][7][8][9][10][11][12][13][14], alloy phase stability [15][16][17], lattice site occupancy of various impurities [13,14,18,19], thermodynamic properties [20] etc by means of cluster variation (CVM) and MC simulation methods, electronic theory of alloys and firstprinciple calculations in order to clarify the effects of temperature, concentration and alloying element additions on the stability of the superstructure, LRO and SRO characteristics of the alloy systems. It should be noted that the unknown parameters of both CVM and MC simulation methods [6][7][8][9][10][11][12][13][14] are the magnitudes of ordering energies at the first and second coordination spheres only or their ratio, the values of which are usually taken from the experimental studies available in the literature. However, a realistic description of the atomic ordering mechanism and order-disorder transformation phenomena requires the magnitude of ordering energies in the higher coordination spheres also.…”