Abstract
Chrome–molybdenum steel (2·1/4Cr1Mo) is one of the main products of steam generation. The adsorption behaviors of radioactive fission products on 2·1/4Cr1Mo surface are critical in the analysis of HTR-PM. Here, the adsorption behavior of cesium, strontium, silver and iodine on 2·1/4Cr1Mo was investigated with first-principle calculations that the Ag and I atoms prefer to be adsorbed at the square hollow site of the face-centered cubic iron cell with a binding energy of about 1 and 3 eV, respectively. In contrast, Cs and Sr atoms are not adsorbed on the surface of the 2·1/4Cr1Mo. These results are again confirmed via analysis of charge density differences and the densities of state. Furthermore, the adsorption rates of these fission products show that only I and Ag have significant adsorption on the metal substrate. These adsorption results explain the amount of adsorbed radionuclides for an evaluation of nuclear safety in HTR-PM. These micro-pictures of the interaction between fission products and materials are a new and useful way to analyze the source term.
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