Physics of the Solid State
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The structure of grain boundaries in the ordered solid solution of a Ni-Al system of equiatomic composition (molecular dynamics)
Ievlev V. M. 1, Prizhimov A. S. 1, Gorbunov S. V 1, Dontsov A. I. 1
1Baikov Institute of Metallurgy and Materials Science, Russian Academy of Sciences, Moscow, Russia
Email: rnileme@mail.ru

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The article presents the results of molecular dynamic simulation of the grain boundary structure in the β-phase of a Ni-Al solid solution (CsCl type structure). It is established that the structure of the torsion grain boundary (<001>, theta=8o) is structurally unorganized, the thickness is 0.29 nm (one layer of each grain). The small-angle torsion boundary (<001>, theta=36.9o) is organized to form a grid of helical super-dislocations (Burgers vectors a<100>), 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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