First principles calculation of stable structure and adhesive strength of plated Ni/Fe(100) or Cu/Fe(100) interfaces

A study the with first principles calculation of the interfaces of the Ni layer or Cu layer on the Fe(100) surface formed with metal plating was performed. Ni or Cu atoms were shown to adopt the corresponding position to the bcc structure of the Fe(100) substrate. Other calculations showed that the interfaces of Ni (5 atomic layers)/Fe(100) (5 layers) or Cu (5 atomic layers)/Fe(100) (5 layers) had square lattices. The orientation relationship of Ni/Fe(100) interface corresponds to fcc-Ni(100)//bcc-Fe(100), Ni[011]//Fe[010], and Ni[01]//Fe[001]. Similar results were obtained for Cu/Fe(100) interfaces. This structure was supported by TEM analysis of plated Ni layer on Fe(100) surfaces. The adhesion strength of the Ni/Fe(100) interface evaluated by first principles calculation was higher than that of the Cu/Fe(100) interface. The experimental results of Hull cell iron plated with Ni or Cu supported the results of the calculation. These results indicate that the first principles calculation, which deals with the ideal interface at the atomic scale, has the potential to evaluate the adhesion strength of metallic material interfaces.