Molecular Dynamics Study on Deformation Mechanism of B2-NiAl Reinforcement Phase Under Multi-crystallographic Directional-tension
YU Yang1,2, WANG Haiyan1,2,3, GAO Xueyun1,2,3,*, LIN Hongliang3
1 School of Materials Science and Engineering, Inner Mongolia University of Science and Technology, Baotou 014010, Inner Mongolia, China 2 Inner Mongolia Key Laboratory of New Metal Materials, Baotou 014010, Inner Mongolia, China 3 Guangdong Guangqing Metal Technology Co., Ltd., Yangjiang 529553, Guangdong, China
Abstract: Molecular dynamics simulations were adopted to investigate the mechanical properties and atomic behavior of the B2-NiAl phase during tensile deformation in this study. Tensile simulations were conducted along the [001], [011], and [111] crystallographic orientations at va-rious strain rates to explore the effects of tensile direction and strain rate on mechanical behavior and atom structure evolution of B2-NiAl. The results show that change of strain rates possesses no obvious effect on the mechanical behavior and atomic structure evolution of the B2-NiAl phase, while change the crack morphology produced in the failure stage of tensile along the [011] and [111] direction. The tensile deformation along the [001] direction leads to a B2 phase→L10 phase transition in accordance with the Bain path relationship, which does not occur during tensile stretching in the [011] and [111] directions. The B2-NiAl phase exhibited the optimal combination of yield strength and ductility in the [001] direction, with a peak stress of 20.295 GPa and an elongation at failure of 32%.
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2026, Vol. 40 
