Abstract:
The article presents the results of molecular dynamic simulation of the grain boundary structure in the $\beta$-phase of a NiAl solid solution (CsCl type structure). It is established that the structure of the torsion grain boundary ($\langle$001$\rangle$, $\theta$ = 36.9$^\circ$) is structurally unorganized, the thickness is 0.29 nm (one layer of each grain). The small-angle torsion boundary ($\langle$001$\rangle$, $\theta$ = 8$^\circ$) is organized to form a grid of helical super-dislocations (Burgers vectors $a$$\langle$100$\rangle$), the structural thickness of the boundary is 0.85 nm (3 layers of each grain).
Keywords:ordered solid solution with CsCl type structure, grain boundaries, molecular dynamics.
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