Molecular-dynamic calculation of the interaction parameters of meso-scale particles of dissimilar metals.

In this paper, the response of materials with an interface of dissimilar crystal structures to uniaxial tension to determine the parameters of interaction between particles in numerical methods of meso and macroscale is under consideration. Stress–strain diagrams of samples of copper, α-iron and titanium was constructed using the molecular dynamics method. The loading along various crystallographic directions was specified. The changes in the internal structure of the samples during loading were analyzed to reveal the features of atomic rearrangements in the material near the interfaces. It is found that the bicrystal rupture occurs in the volume of one of the metals, and not along the boundary of their conjugation. The obtained data can be used as parameters that determine the strength properties of a composite material in numerical methods on a larger scale. [ABSTRACT FROM AUTHOR]