Transactions of Materials and Heat Treatment

Title：Molecular dynamics simulation on tensile behavior of single-crystal nickel

Authors： Geng Yongxiang1 2 Wu Rongda1 2 Wu Weili1 2 Zheng Haizhong1 2 Li Guifa1 2 Xiao Yixin1 2 Cao Xinpeng1 2 Yi Jiahao1 2

Unit： State Power Investment Corporation Research Institute of Science and Technology Co. Ltd.

KeyWords： single-crystal nickel molecular dynamics tensile behavior crystal orientation hole defect

ClassificationCode：TG132.3

year,vol(issue):pagenumber：2024,49(4):202-213

Abstract：

In order to investigate the tensile behavior of single-crystal nickel, the influence laws of tensile temperature (300, 600 and 900 K), crystal orientation ([100], [110] and [111]), number (0, 1 and 3) and diameter (0.2a, 0.4a and 0.6a) of hole defects on its tensile behavior was simulated and analyzed by LAMMPS molecular dynamics software. The results show that the tensile temperature and crystal orientation affect the plastic deformation mode of single-crystal nickel, while the number and diameter of hole defects affect the mechanical properties of single-crystal nickel. As the tensile temperature increases, the plastic deformation mode of single-crystal nickel changes from phase transformation and layer fault to a single layer fault deformation mode. The plastic deformation mode of single-crystal nickel in [100] crystal orientation is dominated by phase transformation and layer fault, while it is dominated by layer fault both in [110] and [111] crystal orientations. Compared with the number of hole defect, the diameter of hole defect has a greater influence on the mechanical properties of single-crystal nickel. The existence of hole defects causes the plastic deformation of single-crystal nickel mainly in the form of layer fault, which extend along the direction of 45° or 135° with the tensile direction.

Funds：

江西省重点研发计划（20223BBE51005）;江西省自然（青年）科学基金资助项目（20212BAB214037）；国家自然科学基金资助项目（52271076，52271057，52071172，51361026）

作者简介：耿永祥（1987-），男，博士，讲师 E-mail：geng2011@yeah.net 通信作者：郑海忠（1976-），男，博士，教授 E-mail：zhznchu@126.com

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