（AgI）n团簇熔化行为的分子动力学模拟

用遗传算法结合经验势搜索了 (AgI)n(n=3-15) 团簇的可能稳定结构,并用微正则分子动力学方法研究了它们的熔化行为.(AgI)n 团簇的稳定结构主要以四叫元环和六元环相接的笼状结构为主.大多数(AgI)n会在一个较大的温度范围内随温度升高结构不断扭曲,原子间距涨落及动能涨落不断增大,直到在某个温度下熔化,结构变得完全无序.(AgI)6 的结构具有很高的对称性,熔化发生在一个较窄的温度范围.对于(AgI)5,会在熔化前较大的温度范围内发生最稳定结构与能量较高的环状异构体之间的转化,并可能出现负热容现象.     

TC4合金微弧氧化膜的摩擦磨损性能及其失效机理研究

采用微弧氧化(PEO)技术在TC4合金(Ti6Al4V钛合金)表面制备了微弧氧化耐磨陶瓷膜层. 利用扫描电子显微镜(SEM)、能谱仪(EDS)、X射线衍射仪(XRD)和摩擦试验机分析测试了微弧氧化膜的结构与组成,考察了膜层在干摩擦和油润滑条件下的摩擦磨损性能及其磨损失效机理. 结果表明:基底材料的氧化和电解液化合物的沉积均对微弧氧化膜层的生长起重要作用;微弧氧化有效提高了材料的耐磨性,降低了材料在油润滑条件下的摩擦系数;在干摩擦条件下,摩擦力较大,剪切应力是导致膜层失效的主要因素,在油润滑环境中,压应力是导致膜层失效的主要因素;对微弧氧化膜层进行有效润滑可以极大地提高膜层的使用寿命.      

Proton irradiation effects on the structural and tribological properties of polytetrafluoroethylene

Polytetrafluoroethylene (PTFE) was irradiated with protons in a ground-based simulation facility to study the effects of proton irradiation on the structural and tribological properties of PTFE. The structural changes were characterized by X-ray photoelectron spectroscopy (XPS) and attenuated total-reflection FTIR (ATR-FTIR), while the tribological properties were evaluated by friction and wear tests. It was found that proton irradiation induced the degradation of PTFE molecular chains, resulting in the increase of C concentration and the decrease in F concentration on the sample surfaces, and the surface chemical structure and morphology of the samples changed, which affected the friction coefficient and decreased the wear rate of the specimens as the friction and wear tests revealed.     

(AgI)n团簇熔化行为的分子动力学模拟

用遗传算法结合经验势搜索了(AgI)n(n=3-15)团簇的可能稳定结构, 并用微正则分子动力学方法研究了它们的熔化行为. (AgI)n团簇的稳定结构主要以四元环和六元环相接的笼状结构为主. 大多数(AgI)n会在一个较大的温度范围内随温度升高结构不断扭曲, 原子间距涨落及动能涨落不断增大, 直到在某个温度下熔化, 结构变得完全无序. (AgI)6的结构具有很高的对称性, 熔化发生在一个较窄的温度范围. 对于(AgI)5, 会在熔化前较大的温度范围内发生最稳定结构与能量较高的环状异构体之间的转化, 并可能出现负热容现象.