Molecular dynamics simulations of the diffusion characteristics on the Fe-W interfaces system

Abstract Molecular dynamics(MD) simulations based on an embedded atom method potential are performed to investigate the interdiffusion mechanism of iron and tungsten on their interface. Various characteristics are obtained to identify the interfacial structure and properties. The results indicate that the interdiffusion of Fe-W system is asymmetrical diffusion, and the W atoms are more prone to diffuse into Fe matrix. Temperature is a crucial factor affecting diffusion. And the effects of interfacial orientations on diffusion is significant, which indicates that the (111) plane is more conductive to Fe-W diffusion than (110) and (100) planes because of its higher surface energy and density. Additionally, the role of the intermediate phase Fe2W on the interdiffusion has been examined, and it is found that Fe2W has a restricting effect on the interdiffusion of Fe and W.