分子沉积膜纳米压痕过程的分子动力学模拟  

Molecular Dynamics Simulation of Molecular Deposition Film Subject to Nano-indentation Test

作　　者：兰惠清[1] 张嗣伟[2] 王德国[2] 

机构地区：[1]北京交通大学机械与电子控制工程学院,北京100044 [2]石油大学机电工程学院,北京102200

出　　处：《摩擦学学报》2003年第5期398-401,共4页Tribology

基　　金：国家自然科学基金资助项目(50175076);北京交通大学科技基金资助项目(2002RC031).

摘　　要：在利用联合原子模型并考虑静电力作用的基础上,采用分子动力学模拟方法研究了金探针作用下分子沉积膜的纳米压痕过程,并对其纳米力学行为进行了理论分析.结果表明,分子沉积膜在探针压下过程中出现了明显的接触跳跃现象,探针下面的膜的分子倾角和法向载荷呈现出相同的滞后趋势,这可能是探针和分子沉积膜之间粘着力作用的结果.By taking into account the electrostatic interaction of the valence force field and making the use of the united atomic model, the nano-indentation process of a molecular deposition film on Au (111) was theoretically analyzed by means of molecular dynamics simulation. The nano-mechanical properties of the molecular deposition film were theoretically discussed as well. The simulation results showed that an obvious jump to contact occurred during the approaching of the pure Au tip onto the surface of the molecular deposition film. Furthermore, the tilt angle and the normal load of the molecules under the tip experienced the same tendency of hysteresis, which might be attributed to the adhesive force between the tip and the molecular deposition film.

关 键 词：分子沉积膜 纳米压痕 分子动力学模拟 

分 类 号：TH117.3[机械工程—机械设计及理论]