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This work is devoted to the study of the diffusion process at the interface between copper films with a thickness of 2, 3, 4, 7 and 10 atomic monolayers and silicon substrate by molecular dynamics simulation method. For this purpose, the variation of the concentration of copper and silicon along the perpendicular direction to the interface was investigated. An analysis of the density profile along this direction made it possible to determine the melting point of the interface between copper and silicon. The atomic structure of the diffusion layer was compared with that of the bulk Cu3Si compound. Using the formalism pair correlation functions find partial coordination numbers distribution it was revealed the possibility of nucleation centres formation with the structure of the compound in the liquid state. This work will allow expanding knowledge about the process of atomic diffusion at the metal–semiconductor interface. [ABSTRACT FROM AUTHOR]

The structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575-1225 K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity and the self-diffusion coefficient were calculated to be in the ranges from 1.17 to 0.86 mPa s and from 2.18 × 10−9 to 5.44 × 10−9 m2/s, respectively. The free volume – extracted results are in fair agreement with the experimental data and with the results obtained in the molecular dynamics simulations. [ABSTRACT FROM AUTHOR]