Journal of University of Chinese Academy of Sciences >
First principles calculation of lithium adsorption and diffusion on stainless steel surface
Received date: 2024-03-21
Revised date: 2024-05-06
Online published: 2024-05-29
The selection of divertor materials has always been one of the hot issues in the field of nuclear fusion. The experimental results in recent years show that using liquid lithium as plasma facing materials in divertor can not only effectively solve the problems faced by traditional solid materials， but also significantly improve the confinement property of plasma. However， the wettability of liquid lithium on the surface of most solid materials is not ideal. In view of this， the first-principles method was used to simulate and calculate the occupation and diffusion characteristics of lithium atoms on the surface of stainless steel， and the effects of nickel， tungsten， chromium and manganese were analyzed. The results show that the four alloying elements can significantly change the adsorption energy of lithium atoms on the （100） crystal plane. Around nickel and tungsten， the adsorption energy of lithium atom first increases and then decreases with the increase of distance， showing the effect of first attraction and then repulsion. However， around chromium and manganese， the adsorption energy decreases monotonously with the increase of distance， and it has a repulsive effect in the whole process. For nickel and tungsten， lithium atoms tend to diffuse in the direction close to alloy elements within a certain range， and move outward more easily beyond this range. For chromium and manganese， lithium atoms are always more likely to diffuse outward. The results of this paper are helpful to better understand the wetting and spreading characteristics of liquid lithium on the surface of stainless steel at the micro scale.
Lei SHEN , Xingang YU . First principles calculation of lithium adsorption and diffusion on stainless steel surface[J]. Journal of University of Chinese Academy of Sciences, 2026 , 43(4) : 463 -470 . DOI: 10.7523/j.ucas.2024.039
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