Molecular dynamics simulation of the corrosion of tungsten alloy in liquid zinc
The liquid zinc has a strong corrosive effect on the metal immersed in the liquid, and it is of great practical significance to study the corrosion process of the metal in the liquid zinc. The molecular dynamics is to determine the evolution of a group of interacting particles in the space, and is especially suitable for solving the problems which are difficult to be solved by the existing experimental means. The melting process of tungsten alloy and the corrosion process of tungsten-tungsten alloy in liquid zinc are studied by means of molecular dynamics simulation. In this paper, the first principle is used to calculate the binding energy between the two atoms of the Mo-W/ Zn system, and the parameters of the Morse potential and the Lennard-Jones potential are obtained. The calculated potential parameters are applied to the molecular dynamics simulation of the melting process of the tungsten-tungsten alloy, and the melting point (2950K) of the Mo-30W alloy obtained by the simulation is higher than the theoretical melting point (2800K). The simulation results of the corrosion process of the tungsten-tungsten alloy in the liquid zinc show that the concentration of Zn in the corrosion layer decreases with the increase of the tungsten content from 0% to 30%. When the tungsten content is increased from 30% to 50%, the concentration of Zn atoms in the corrosion layer is increased. It is not as good as the corrosion-resistant zinc of the tungsten-tungsten alloy, but the resistance of the Mo-30W alloy in the tungsten-tungsten alloy is better than that of the experimental results.
