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 eV 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 inci-dence 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.