Molecular-dynamics simulation of the synthesis of intermetallic Ti–Al

• Results of a molecular-dynamics simulation study of the synthesis of intermetallic Ti–Al are presented.
• Boundary conditions significantly affect on the atomic structure of intermetallic Ti–Al by the calculating cooling.
• The atomic structure of the polycrystalline intermetallic compound formed upon cooling was calculated.
• An increase in the rate of cooling led to a reduction of crystallite sizes.
• The dependence of strength properties of the intermetallic Ti–Al temperature was calculated.

In the present paper, results of a molecular-dynamics simulation study of the synthesis of intermetallic Ti–Al in the regime of thermal explosion at constant volume are reported. The structure of the polycrystalline intermetallic compound formed upon cooling was studied, and the dependence of crystallite sizes on the cooling rate was examined.