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利用分子动力学方法建立了硬质合金基底金刚石涂层膜基界面模型,并采用Morse势函数和Tersoff势函数相互耦合的方法来表征模型内原子间的相互作用关系,在此基础上对不同温度(0—800 K)条件下硬质合金基底金刚石涂层膜基界面的力学性能进行了分子动力学仿真计算.结果表明:当温度由0 K上升到800 K的过程中,金刚石涂层膜基界面拉伸强度呈下降趋势,并且在0—300 K范围内下降趋势明显,在300—800 K范围内下降趋势缓和;体系能量随温度的变化具有相同的下降趋势.
Based on the molecular dynamics method, a film-based interfacial model of the diamond-based carbide coating was established. The interaction between the atoms in the model was characterized by the Morse potential function and the Tersoff potential function. Based on this, (0-800 K) under the conditions of carbide substrate diamond coating film-based interface mechanical properties were calculated by molecular dynamics simulation results show that: when the temperature rises from 0 K to 800 K, the diamond coating film base Tensile strength of the interface showed a downward trend, and the descending trend was obvious in the range of 0-300 K and descending trend was mitigated in the range of 300-800 K; the energy of the system had the same downward trend with the change of temperature.