Lattice relaxation influence on mixing energy and configurational interactions in alloys: cluster calculations for diluted BCC alloys Ti_1-xV_x

Self-consistent cluster calculations of dissolution energy (Q) and configurational interaction constants (Vi) for Ti_1-xV_x diluted BCC alloys have been accomplished by LMTO-ASA method. Lattice relaxation effects have been described using proper selection of atomic volumes of impurity and neighbouring atoms which are evaluated phenomenologically. Lattice relaxation effects in Ti-V system is found to be considerable whereas charge transport effects are insignificant. Comparison of microscopical examination results with phenomenological estimates shows that these latter overstate contribution of deformation to Q and V; values by a factor of 2.