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Journal of Applied Mechanics and Technical Physics

2021 year, number 3

Numerical Simulation of Fracture of Nanocrystals of the TiAl3 Intermetallic Compound by the Molecular Dynamics Method

S. P. Kiselev
Khristianovich Institute of Theoretical and Applied Mechanics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090, Russia
Keywords: molecular dynamics, nanocrystal, titanium, aluminum, intermetallic compound, fracture, uniaxial tension, heating, plastic deformation


Results of numerical simulations of fracture of nanocrystals of the TiAl3 intermetallic compound by the molecular dynamics method are reported. The TiAl3 nanocrystals are subjected to uniaxial tension in a wide range of temperatures (300-1200 K). It is demonstrated that tension of nanocrystals of the TiAl3 intermetallic compound heated approximately up to 1000 K first leads to a phase transition from the crystalline to liquid state, followed by their fracture. Fracture of a heated TiAl3 nanowire is preceded by deformation in the superplasticity regime.