Metals

Molecular dynamics study of the effect of grain size of nanocrystalline titanium on the intensity of its dissolution in aluminum

G. M. Poletaev^a, A. A. Sitnikov^a, V. Yu. Filimonov^ab, V. I. Yakovlev<sup>a

a</sup> Altai State Technical University
^b Institute for Water and Ecological Problems, SB RAS

Abstract: Using molecular dynamics simulation, the effect of the grain size of nanocrystalline titanium on the intensity of its dissolution in aluminum was studied. It was shown that in the case of grains of the order of several nanometers in size in titanium, due to the high density of grain boundaries, the intensity of mutual diffusion at the interphase boundary is significantly higher than in the case of single-crystal titanium. The high density of grain boundaries in titanium may thus be one of the reasons, along with the energy stored as a result of deformation in defects, for the decrease in the activation energy of the synthesis reaction in the Ti–Al system after mechanical treatment of the initial mixture.

Keywords: molecular dynamics, titanium, nanocrystalline structure, grain size, grain boundary.

Received: 13.02.2025
Revised: 01.03.2025
Accepted: 07.03.2025

DOI: 10.61011/FTT.2025.04.60540.30-25

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