| METALS AND METAL MATRIX COMPOSITES |
|
|
|
|
|
| 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%.
|
|
Published: 25 January 2026
Online: 2026-01-27
|
|
|
|
|
1 Wu Z Z, Zhao N, Lu Y, et al. Transactions of Nonferrous Metals Society of China, 2022, 32(6), 1926.
2 Xin S S, Wang Z H, Li C L, et al. Materials Reports, 2020, 34(7), 7130 (in Chinese).
信思树, 王镇华, 李春玲, 等. 材料导报, 2020, 34(7), 7130.
3 Luo H W, Shen G H. Acta Metall, 2020, 56(4) 494 (in Chinese).
罗海文, 沈国慧. 金属学报, 2020, 56(4), 494.
4 Cao W Q, Zhang M D, Huang C X, et al. Scientific Reports, 2017, 7(1), 41459.
5 Xiao Y J, Xiong X Y, Sun G Y, et al. Materials Characterization, 2022, 191, 112184.
6 Wang X J, Shen Q, Yan J J, et al. Acta Metall urgica Sinica, 2014, 50(11), 1305 (in Chinese).
王晓姣, 沈琴, 严菊杰, 等. 金属学报, 2014, 50(11), 1305.
7 Wang P, Xu F, Wang Y D, et al. Mechanics of Materials, 2024, 188, 104848.
8 Li C L, Ma Y, Hao J M, et al. Materials Science and Engineering: A, 2018, 737, 286.
9 Peng R Z, Wu X C, Chen S N, et al. Materials Science and Engineering: A, 2024, 916, 147317.
10 Yang X C, Di X J, Duan Q Y, et al. Materials Science and Engineering: A, 2023, 872, 144939.
11 Wang Z H, Niu B, Wang Q, et al. Journal of Materials Science & Technology, 2021, 93, 60.
12 Bestautte J, Oudriss A, Lenci M, et al. Corrosion Science, 2023, 224, 111509.
13 Park K, Cho B, Hong S J, et al. Materials Science and Engineering: A, 2022, 840, 142999.
14 Gao X Y, Wang H Y, Ma C N, et al. Intermetallics, 2021, 131, 107096.
15 Zeisl S, Landefeld A, Van Steenberge N, et al. Materials Science and Engineering: A, 2022, 861, 144313.
16 Du Y B, Hu X F, Zhang S Q, et al. Materials Characterization, 2022, 190, 112014.
17 Wang D, Kahn H, Ernst F, et al. Scripta Materialia, 2015, 108, 136.
18 Kim J, Hong S J, Lee J K, et al. Materials Science and Engineering: A, 2021, 823, 141763.
19 Bochenek K, Basista M. Progress in Aerospace Sciences, 2015, 79, 136.
20 Zhou B C, Liu S F, Wu H H, et al. Materials & Design, 2023, 234, 112341.
21 Schober M, Lerchbacher C, Eidenberger E, et al. Intermetallics, 2010, 18(8), 1553.
22 Han J H, Chen Y B, Wang J P, et al. The International Journal of Advanced Manufacturing Technology, 2022, 122(3), 1195.
23 Polak W Z. Computational Materials Science, 2022, 201, 110882.
24 Purja Pun G P, Mishin Y. Philosophical Magazine, 2009, 89(34-36), 3245.
25 Hangen U. D., Sauthoff G. Intermetallics, 1999, 7(3), 501. |
|
|
|
渝公网安备50019002502923号 © Editorial Office of Materials Reports.
2026, Vol. 40 
