Molecular-dynamics simulation of the nanocrystal-NiAl stretching

By the molecular-dynamics method of simulation, a computer experiment is carried out for the study of atomic processes in the intermetallide NiAl subjected to the tension with a constant rate at the temperatures 300 and 1500 K. The atomic structure realignments, potential-energy changes for both the crystal as a whole and each sublattice are investigated. A pair-interaction number and stretching resistance changes are also studied. As shown by the experimental results, the reconfiguration. of the CsCl-type structure to the WC-type structure, which prove to be more stable against the stretching force, takes place.