MD simulation on the interactions between CH2 groups and the （001） surface of tungsten

摘要

This work studies the angle dependence of the interactions between impinging CH2 particles of 150 e V with the tungsten surface. The simulations show that the carbon atoms are much more easily bonded to the tungsten atoms than hydrogen atoms, though a few of the latter can also penetrate into the tungsten material. When the incidence angle is greater than 75°, the incident CH2 particles are reflected without break-ups. Below this angle, a W–C layer of about 0.5 nm is formed with another C, H-rich layer depositing on top of it. The molecular dynamics(MD) approach has proved to be a powerful tool to solve the structural problems at atomic length scale of various materials. Some of its possible applications to the railway track materials have also been discussed.