The corrosion of steels in liquid metal lead （Pb） and bismuth （Bi） is a critical challenge in the development of accel-erator driven systems （ADS）. Using a first-principles method with a slab model, we theoretic...The corrosion of steels in liquid metal lead （Pb） and bismuth （Bi） is a critical challenge in the development of accel-erator driven systems （ADS）. Using a first-principles method with a slab model, we theoretically investigate the interaction between the Pb （Bi） atom and the iron （Fe） （100） surface to assess the fundamental corrosion properties. Our investigation demonstrates that both Pb and Bi atoms favorably adsorb on the （100） surface. Such an adsorption decreases the energy required for the dissociation of an Fe atom from the surface, enhancing the dissolution tendency significantly. The seg- regation of six common alloying elements （Cr, A1, Mn, Ni, Nb, and Si） to the surface and their impacts on the corrosion properties are also considered. The present results reveal that Si seems to have a relatively good performance to stabilize the surface and alleviate the dissolving trend caused by Pb and Bi.展开更多
基金Project supported by the Strategic Priority Research Program of Chinese Academy of Sciences(Grant Nos.KJCX2-YW-N35 and XDA03010303)the National Natural Science Foundation of China(Grant Nos.91026002 and 91126002)the National Magnetic Confinement Fusion Program,China(Grant No.2011GB108004)
文摘The corrosion of steels in liquid metal lead （Pb） and bismuth （Bi） is a critical challenge in the development of accel-erator driven systems （ADS）. Using a first-principles method with a slab model, we theoretically investigate the interaction between the Pb （Bi） atom and the iron （Fe） （100） surface to assess the fundamental corrosion properties. Our investigation demonstrates that both Pb and Bi atoms favorably adsorb on the （100） surface. Such an adsorption decreases the energy required for the dissociation of an Fe atom from the surface, enhancing the dissolution tendency significantly. The seg- regation of six common alloying elements （Cr, A1, Mn, Ni, Nb, and Si） to the surface and their impacts on the corrosion properties are also considered. The present results reveal that Si seems to have a relatively good performance to stabilize the surface and alleviate the dissolving trend caused by Pb and Bi.
