The mechanical properties of nano-scale Cu/FeS composite were simulated by molecular dynamics （MD） simulation in this paper. Through the analysis on the stress-strain curves, the results of MD simulation were in goo...The mechanical properties of nano-scale Cu/FeS composite were simulated by molecular dynamics （MD） simulation in this paper. Through the analysis on the stress-strain curves, the results of MD simulation were in good agreement with mechanisms of macroscopic deformation. When the size of particles was smaller than a certain value, the relationship between yield strength and size, which was different from the large size crystals abided by the contrary Hall-Petch relationship. Based on the discussion of nano-scale Cu/FeS composite, some interesting conclusions were obtained. For example, the ＂S＂ type curves were discovered in stress-strain curves and the anisotropy of FeS was very evident when the exposures of reinforcing phase （FeS） were different and so on. The basic theories and calculations of the composite that contains nano-scale particles were discussed. At the same time, a new modeling building method of composites, which was close to actual experiences, were considered in this paper.展开更多
The effect of grain boundary(GB)defects on the tribological properties of MoS_(2) has been investigated by molecular dynamics(MD)simulations.The GB defects‐containing MoS_(2) during scratching process shows a lower c...The effect of grain boundary(GB)defects on the tribological properties of MoS_(2) has been investigated by molecular dynamics(MD)simulations.The GB defects‐containing MoS_(2) during scratching process shows a lower critical breaking load than that of indentation process,owing to the combined effect of pushing and interlocking actions between the tip and MoS_(2) atoms.The wear resistance of MoS_(2) with GB defects is relevant to the misorientation angle due to the accumulation of long Mo-S bonds around the GBs.Weakening the adhesion strength between the MoS_(2) and substrate is an efficient way to improve the wear resistance of MoS_(2) with low‐angle GBs.展开更多
基金supported by the National Basic Research Program of China (973 Program) under Grant No. 2008CB617609the National Key Project of Scientific and Technical Supporting Programs Funded by Ministry of Science & Technology of China under Grant No.2007BAE23B02
文摘The mechanical properties of nano-scale Cu/FeS composite were simulated by molecular dynamics （MD） simulation in this paper. Through the analysis on the stress-strain curves, the results of MD simulation were in good agreement with mechanisms of macroscopic deformation. When the size of particles was smaller than a certain value, the relationship between yield strength and size, which was different from the large size crystals abided by the contrary Hall-Petch relationship. Based on the discussion of nano-scale Cu/FeS composite, some interesting conclusions were obtained. For example, the ＂S＂ type curves were discovered in stress-strain curves and the anisotropy of FeS was very evident when the exposures of reinforcing phase （FeS） were different and so on. The basic theories and calculations of the composite that contains nano-scale particles were discussed. At the same time, a new modeling building method of composites, which was close to actual experiences, were considered in this paper.
基金The authors acknowledge the support of the National Natural Science Foundation of China(Grant No.51605026).
文摘The effect of grain boundary(GB)defects on the tribological properties of MoS_(2) has been investigated by molecular dynamics(MD)simulations.The GB defects‐containing MoS_(2) during scratching process shows a lower critical breaking load than that of indentation process,owing to the combined effect of pushing and interlocking actions between the tip and MoS_(2) atoms.The wear resistance of MoS_(2) with GB defects is relevant to the misorientation angle due to the accumulation of long Mo-S bonds around the GBs.Weakening the adhesion strength between the MoS_(2) and substrate is an efficient way to improve the wear resistance of MoS_(2) with low‐angle GBs.
