基于第一性原理的TiAlN涂层刀具切削GH4169的扩散机理研究  

Diffusion Mechanism of Cutting GH4169 with TiAlN Coating Tool Based on First Principles

作　　者：范依航[1] 王卿宇 郝兆朋[1] FAN Yihang;WANG Qingyu;HAO Zhaopeng(School of Mechatronic Engineering,Changchun University of Technology,Changchun 130012)

机构地区：[1]长春工业大学机电工程学院,长春130012

出　　处：《机械工程学报》2024年第19期332-346,共15页Journal of Mechanical Engineering

基　　金：国家自然科学基金资助项目(52275404)。

摘　　要：采用基于密度泛函理论的第一性原理方法,计算并分析了TiAlN涂层刀具切削镍基高温合金过程中,镍基高温合金中的Ni、Fe、Cr原子在TiAlN晶胞中的扩散机理。通过不同扩散形式的形成能计算对比,得出最有可能发生的扩散磨损形式为间隙型原子扩散,进一步对相邻四面体间隙直接扩散和以八面体间隙作为过渡点扩散的两种路径进行能垒的计算,并通过扩散过渡态原子间距离比较做进一步验证,结果表明相邻四面体间的直接扩散为最优路径。最终从电子结构角度对Ni、Fe、Cr原子的扩散过渡态进行分析,得出Ni、Fe、Cr原子扩散到TiAlN晶胞中显著改变了TiAlN晶胞的整体稳定性,破坏了晶胞的稳定结构,使得涂层的整体性能降低。为切削过程中工件原子在刀具涂层内的扩散情况及扩散机理研究提供理论基础。The diffusion mechanism of Ni,Fe and Cr atoms in Nickel-based superalloy is calculated and analyzed by first principles method based on density functional theory during cutting Nickel-based superalloy with TiAlN coating tool.Through the calculation and comparison of the energy formation of different diffusion forms,it is concluded that the most likely diffusion wear form is interatomic diffusion.The energy barrier is further calculated for the direct diffusion of adjacent tetrahedral gap and the two paths with octahedral gap as the transition point diffusion,and further verified by comparing the distance between atoms in the diffusion transition state.The results show that direct diffusion between adjacent tetrahedrons is the optimal path.Finally,the diffusion transition states of Ni,Fe and Cr atoms are analyzed from the perspective of electronic structure,and it is concluded that the diffusion of Ni,Fe and Cr atoms into TiAlN cells significantly changed the overall stability of TiAlN cells,damaged the stable structure of the cells,and reduced the overall performance of the coating.It provides a theoretical basis for studying the diffusion of workpiece atoms in the tool coating during cutting and the diffusion mechanism.

关 键 词：第一性原理 形成能 扩散磨损 电子结构 

分 类 号：TG111[金属学及工艺—物理冶金]