Liu Bai

Molecular dynamics simulation for arrangement of nickel atoms filled in carbon nanotubes

Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries, and so on. Atomic arrangement of the metals has an important role in the function of the composites. The tips of CNTs were opened, and then nickel was filled by means of hydrothermal oxidation/ultrasonic vibration method. The tests of TEM, HREM, and EDX (energy-dispersive X-ray spectroscopy) analysis showed that Ni was filled in CNTs successfully. The atomic arrangement of nickel filled into single wall carbon nanotubes was investigated by molecular dynamics simulation. The radial distribution function and bond orientation order were established to analyze the atomic arrangement of nickel filled in carbon nanotubes during the cooling process. The results show that nickel atoms became in order gradually and preferably crystallized on the inner wall of carbon nanotubes when the temperature decreased from 1600 K. After it cooled to 100 K, the arrangement of nickel atoms in outermost circle was regular and d...

A SIMULATION STUDY ON THE PROCESS OF NICKEL FILLING INTO CARBON NANOTUBES

Carbon Nanotubes (CNTs) filled with metals can be used in capacitors, sensors, rechargeable batteries and so on. In this study, the process of Nickel filling into single wall CNTs was studied by molecular dynamics (MD) simulation. Three models consisting of Nickel atoms and CNTs were established. These models were cooled from 1500 K to 100 K to analyze the factors that influence the filling height, such as temperature, the force between Carbon and Nickel atoms, as well as CNTs diameter. The results showed that filling height increased as the temperature and the force between Carbon–Nickel atoms rised. Filling height reduced with the increasing diameter of CNTs.