单晶镍拉伸行为的分子动力学仿真  

Molecular dynamics simulation on tensile behavior of single-crystal nickel

作　　者：耿永祥 吴荣达 吴韦莉 郑海忠[1,2] 李贵发[1,2] 肖怡新 曹新鹏[1,2] 易嘉豪 Geng Yongxiang;Wu Rongda;Wu Weili;Zheng Haizhong;Li Guifa;Xiao Yixin;Cao Xinpeng;Yi Jiahao(Nanchang Key Laboratory of Advanced Laser Surface Treatment for Wear-resistant Components,Nanchang Hangkong University,Nanchang 330063,China;School of Materials Science and Engineering,Nanchang Hangkong University,Nanchang 330063,China)

机构地区：[1]南昌航空大学南昌市耐磨耐损构件先进表面激光处理重点实验室,江西南昌330063 [2]南昌航空大学材料科学与工程学院,江西南昌330063

出　　处：《锻压技术》2024年第4期202-213,共12页Forging & Stamping Technology

基　　金：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)。

摘　　要：为了研究单晶镍的拉伸行为,采用LAMMPS分子动力学软件模拟分析了拉伸温度(300、600和900 K)、晶向([100]、[110]、[111])以及孔洞的缺陷数量(0、1、3)和直径(0.2a、0.4a、0.6a)对单晶镍拉伸行为的影响规律。结果表明:拉伸温度和晶向影响单晶镍的塑性变形方式,而孔洞的缺陷数量和直径影响单晶镍的力学性能。随着拉伸温度的增加,单晶镍的塑性变形方式由相变和层错为主转变为单一的层错变形方式;在[100]晶向上,单晶镍的塑性变形方式以相变和层错为主,而在[110]和[111]晶向上,则以层错为主;与孔洞缺陷数量相比,孔洞缺陷直径对单晶镍的力学性能影响较大,孔洞缺陷的存在致使单晶镍主要以层错形式发生塑性变形,且层错沿与拉伸方向成45°或135°的方向扩展。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.

关 键 词：单晶镍 分子动力学 拉伸行为 晶向 孔洞缺陷 

分 类 号：TG132.3[一般工业技术—材料科学与工程]