为了研究金刚石刀具切削模具钢过程中刀具的磨损机理,建立了金刚石切削模具钢的仿真模型.通过观察切削过程中金刚石原子空间角度变化情况,分析刀具的切削温度、径向分布函数(RDF)和配位数,进一步阐明了金刚石纳米级切削铁的过程中刀具的微观磨损机理,并利用金刚石刀具的磨损实验验证仿真结果.结果表明:铁原子含有未配对d电子,并且铁在(111)面上与金刚石(111)面上的原子符合垂直对准原则,这两个原因导致铁易与金刚石原子形成化学键,与金刚石(111)面上符合垂直对准原则的铁原子同时驱动金刚石原子运动,促使金刚石结构转化为石墨结构.进行了金刚石磨损实验,结果表明:铁与金刚石中的碳产生碳化铁,刀具由金刚石结构转变为石墨结构,铁对金刚石石墨化具有催化作用. In order to study the wear mechanism of diamond cutting tool steel, a simulation model of diamond cutting steel was established.By observing the change of diamond atom space angle during cutting, the cutting temperature, radial distribution function (RDF) and The results show that the iron atoms contain unpaired d-electrons and the iron is in the (111) plane On the diamond (111) plane coincides with the principle of vertical alignment, these two reasons lead to easily form a chemical bond with the diamond atoms, and the diamond (111) plane coincides with the principle of vertical alignment of the iron atoms while driving diamond atom movement, The diamond structure was transformed into graphite structure.The diamond wear test was carried out.The results showed that the carbon in the iron and diamond produced the iron carbide and the tool changed from the diamond structure to the graphite structure.The iron had a catalytic effect on the graphitization of the diamond.