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超级奥氏体不锈钢中因含有更高铬、钼含量,具有极高的耐点蚀、晶间腐蚀性能,这与Mo等合金元素对钝化膜结构的影响密切相关,尤其含硼超奥钢钝化层表面Cr、Mo含量明显增加,但其原子层次的微观作用机制尚不清楚.本文采用第一性原理方法,研究了置换原子(Mo、Mn、Ni、Si),及间隙原子B在fcc-Fe/Cr2O3界面占位倾向,并分析了可稳定存在于界面B对这些元素偏析倾向的影响.结果表明:Mo、Mn、Ni、Si、B均可与fcc-Fe/Cr2O3界面结构体系形成稳定结构;Mo、Ni倾向分布于界面基体侧,Mo有向氧化层扩散的趋势,B处于fcc-Fe/Cr2O3界面基体侧更稳定,Mn、Si易分布于氧化层中;存在于界面B对四种元素在fcc-Fe/Cr2O3界面体系中的占位影响不同,有利于Mn、Mo偏析于界面基体侧,但抑制Mo向界面基体侧的偏析程度,使得Si、Ni更均匀的分布于基体. Mo等合金元素分布于界面时的态密度来看,界面处M... 相似文献
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Effects of B segregation on Mo-rich phase precipitation in S31254 super-austenitic stainless steels: Experimental and first-principles study 下载免费PDF全文
Pan-Pan Xu 《中国物理 B》2022,31(11):116402-116402
Precipitation in super-austenitic stainless steels will significantly affect their corrosion resistance and hot workability. The effects of Cr and Mo on precipitation behaviors were mainly achieved by affecting the driving force for precipitation, especially Mo has a more substantial promotion effect on the formation of the σ phase than Cr. In the present study, B addition to the S31254 super-austenitic stainless steels shows an excellent ability to inhibit precipitation. The effect of B on the precipitation behaviors was investigated by microstructure characterization and theoretical calculations. The experimental observation shows that the small addition of B inhibits the formation of the σ phase along grain boundaries and changes from continuous to intermittent distribution. Moreover, the inhibitory effect increased obviously with the increase of B content. The influence of B addition was theoretically analyzed from the atomic level, and the calculation results demonstrate that B can inhibit the formation of σ phase precipitates by suppressing Mo migration to grain boundaries. It is found that B and Mo are inclined to segregate at Σ 5 and Σ 9 grain boundaries, with B showing the most severe grain boundary segregation tendency. While B distribution at the grain boundary before precipitation begins, the segregation of Mo and Cr will be restrained. Additionally, B's occupation will induce a high potential barrier, making it difficult for Mo to diffuse towards grain boundaries. 相似文献
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利用固体核磁共振(NMR)结合探针分子技术,探讨了超稳Y分子筛在水热老化过程中酸中心结构和酸性的变化规律.结果表明,水热老化初期,大量的骨架铝脱出最终形成了非骨架五配位铝,使得丙酮探测到的Brønsted酸(B酸)酸量随着老化时间的增加而减少.而非骨架五配位铝会向表面迁移并形成多聚铝,使得分子筛中Lewis酸(L酸)酸量也随老化时间的增加而减少.在老化过程的前3 h内,酸量的变化幅度较大.整体硅/铝原子比相等的分子筛,其B酸酸量的变化幅度与新鲜剂的晶胞大小呈正比;随着老化时间的继续增加,不同配位的铝物种的含量趋于稳定,B酸和L酸的酸量变化幅度很小.在整个水热老化过程中,超稳Y分子筛中B酸和L酸的协同效应一直存在,由协同效应产生的一种酸性增强的B酸位的稳定性最好. 相似文献
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