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.

• Received 28 April 2009

DOI:https://doi.org/10.1103/PhysRevB.80.214117