Atomic simulation of effects of Sigma 5 grain boundary on mechanical properties of Ni3Al

L Ma and SM Peng and CS Li and WY Hu, EUROPEAN PHYSICAL JOURNAL B, 95, 186 (2022).

DOI: 10.1140/epjb/s10051-022-00444-4

The influence of Sigma 5 grain boundary on mechanical properties of Ni3Al alloy is investigated under uniaxial loading by molecular dynamics simulation. The results are that when Sigma 5 grain boundary is added to Ni3Al alloy at 300 K, the mechanical properties have changed from the stress strain curves, Sigma 5 grain boundary causes the yield platform generation, and leads to reduction of yield stress and yield strain. In addition, the symmetrical slip bands are the main deformation mechanism for Ni3Al-Sigma 5 alloy, which shows that Sigma 5 grain boundary can reinforce the plasticity of Ni3Al alloy and reduce the structure damage. As the temperature rises, the yield stress and yield strain increase at 700 K and 900 K, and the Ni3Al-Sigma 5 alloy has better mechanical properties at 700 K than other temperature and presents excellent mechanical properties. It also finds that decreasing Sigma 5 grain boundary size can also enhance the mechanical properties of Ni3Al alloy.

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