Internal deformations in substitutional quaternary solid solution A3B5

Research paper by I. I. Parfenova

Indexed on: 01 Mar '04Published on: 01 Mar '04Published in: Crystallography Reports


A model that describes the bond-length distributions in quaternary A3B5 solid solutions and allows one to consider large clusters using a minimum of computational resources is suggested. The analytical expression for the radial-distribution function is obtained. The results of the modeling describe the known experimental data well. For a number of solid solutions, the deformation energy is evaluated in the approximation of the valent force field. It is shown that the main contribution to the energy comes from the bond-length dispersion.