https://doi.org/10.1140/epjb/s10051-022-00444-4
Regular Article - Computational Methods
Atomic simulation of effects of Ʃ5 grain boundary on mechanical properties of Ni3Al
1
Hunan Province Cooperative Innovation Center for The Construction and Development of Dongting Lake Ecological Economic Zone, Hunan University of Arts and Science, 415000, Changde, China
2
College of Materials Science and Engineering, Hunan University, 410082, Changsha, China
Received:
3
March
2022
Accepted:
19
October
2022
Published online:
11
November
2022
The influence of Ʃ5 grain boundary on mechanical properties of Ni3Al alloy is investigated under uniaxial loading by molecular dynamics simulation. The results are that when Ʃ5 grain boundary is added to Ni3Al alloy at 300 K, the mechanical properties have changed from the stress strain curves, Ʃ5 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-Ʃ5 alloy, which shows that Ʃ5 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-Ʃ5 alloy has better mechanical properties at 700 K than other temperature and presents excellent mechanical properties. It also finds that decreasing Ʃ5 grain boundary size can also enhance the mechanical properties of Ni3Al alloy.
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