SMM: recently, Anhui University of Technology is now representing the interface engineering research center professor Zhang Shihong team of a new study, through the first-principles study of the effect of rare earth elements on the adsorption and diffusion of nitrogen atoms on the surface of body-centered cubic iron, revealing the catalytic mechanism of rare earth nitriding. The related paper entitled "first-principles calculation of the effect of rare earth doping on the adsorption and diffusion of nitrogen on the surface of Fe: revealing the catalytic mechanism of nitriding" was published by Acta Materialia, a top international publication in the field of metal materials.
It is reported that rare earths are widely used in surface treatment technologies such as Carburizing, nitriding and spraying. Rare earth assisted nitriding has been proved to be helpful to promote the diffusion rate, increase the thickness of the layer and improve the properties of the layer. However, the corresponding mechanism is not clear.
It is understood that in this study, the body structure and surface structure properties of body-centered cubic iron were calculated, the adsorption properties of nitrogen were calculated, and the occupation of rare earth elements in body-centered cubic iron was modeled and simulated. the adsorption of nitrogen atoms on the surface of body-centered cubic iron doped with rare earth elements was calculated. The strong La-N effect was found through the change of bader charge and structure after relaxation, which explained the increase of nitrogen adsorption energy after La doping. The adsorption of nitrogen atoms on the subsurface of body-centered cubic iron is also calculated, and it is found that rare earth element doping is helpful to reduce the diffusion barrier. The catalytic mechanism of rare earth La and Ce was summarized.
This study will contribute to an in-depth understanding of the role of rare earths in surface treatment technology, provide theoretical support for the optimization of rare earth surface treatment technology, and provide an example for first-principles to reveal the micro-mechanism of surface treatment.
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