First-principles simulation of the elastic properties of multicomponent amorphous steels

Abstract

The local atomic structure and elastic properties of two series of multicomponent amorphous steels---with and without phosphorus addition---have been investigated by ab initio molecular dynamics. A comparison of neutron pair-distribution functions allowed the difference in local atomic organization for these two series to be explained in terms of the atomic size effect. The conclusions drawn on the basis of ``empirical'' consideration were confirmed by the results of first-principles simulations. The structural models obtained in the course of ab initio molecular-dynamics calculations were used for the simulation of the elastic properties and the results of the modeling revealed a close agreement with the experiment. This allowed us to elucidate a role of particular chemical elements in improving the ductility of particular compositions.