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采用基于密度泛函理论的第一性原理平面波赝势方法，研究了杂质S对Fe/Al2O3 界面结合的影响. 计算结果表明：S在界面上Fe3原子处的界面偏析能最小，因此S易于向Fe3原子处偏析. Fe/Al2O3 界面的结合主要受界面两侧Fe和O原子间相互作用控制. 态密度、键重叠布居数和电子密度的计算结果均表明：S在界面处的偏析减弱了界面处Fe原子和O原子之间的相互作用，而且S的存在会引起Fe和O原子之间较强的静电排斥，这些导致了界面结合力的下降. 研究结果可以使我们深入理解S在Fe-Cr-Al合金界面处的偏析造成氧化膜与合金基体结合减弱及氧化膜在S 偏聚处剥离的机理.
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关键词:
- 氧化机理 /
- 第一性原理 /
- Fe/Al2O3界面结合 /
- 偏析
The effect of S impurity on adhesion of Fe(110)/Al2O3(0001) interface is studied by the first-principles plane wave pseudopotential method within the density functional theory. It is shown that S impurity prefers to occupy the site of Fe3 at Fe(110)/Al2O3(0001) interface substitutionally due to the smallest interface segregation energy. The adhesion of Fe(110)/Al2O3(0001) interface is mainly governed by the interaction between Fe and O atoms on both sides of interface. The calculation results of the partial density of states, Mulliken overlap population and the electron density all suggest that Fe-O interaction is weakened by the segregated S impurity at Fe/Al2O3 interface, and the presence of S impurity gives rise to stronger electrostatic repulsion between Fe and O atoms across Fe/Al2O3 interface, which all leads to a reduced adhesion for Fe/Al2O3 interface. As a result, the results obtained by the first principles can give us a deeper understanding of the mechanism of a reduced interface adhesion and the oxidation film spallation by the segregation of S impurity at FeCrAl alloy interface.-
Keywords:
- oxidation mechanism /
- first principles /
- Fe/Al2O3 interface /
- segregation
[1] Zhang G Y, Zhang H, Fang G L, Luo Z C 2009 Acta Phys. Sin. 58 6442(in Chinese)[张国英, 张辉, 方戈亮, 罗志成 2009 58 6442]
[2] Zhang Z G, Zhang X J, Pan T J, Niu Y 2007 J. Iron Steel Res. Int. 35 38(in Chinese)[张志刚, 张学军, 潘太军, 牛焱 2007 钢铁研究 35 38]
[3] Hou P Y, Stringer J 1992 Oxid. Met. 38 323
[4] Sigler D R 1993 Oxid. Met. 40 555
[5] Li C X, Dang S H, Wang L P, Zhang C L, Han P D 2014 Chin. Phys. B 23 037102
[6] Kohyama M, Tanaka S, Okazaki-Maeda K, Akita T 2007 Mater. Trans. 48 675
[7] Liu G L 2010 Acta Phys. Sin. 59 494(in Chinese)[刘贵立 2010 59 494]
[8] Hong T, Smith J R, Srolovitz D J 1995 Acta Metal. Mater. 43 2721
[9] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[10] Vanderbilt D 1990 Phys. Rev. B 41 7892
[11] Guan W M, Pan Y, Zhang K H, Guo J M 2010 Rare Metal Mat. Eng. 39 1339
[12] Liu S Y, Shang J X, Wang F H, Zhang Y 2009 J. Phys. Condens. Matter 21 225005
[13] Wu L H, Zhao X Q, Gong S K 2008 Acta Phys. Sin. 57 7794(in Chinese)[吴丽红, 赵新青, 宫声凯 2008 57 7794]
[14] Fang L M, Gao J, Li H G 2012 J. Yantai Univ. 25 98 (in Chinese)[房丽敏, 高洁, 李华刚 2012 烟台大学学报 25 98]
[15] Tolpygo V K, Viefhaus H 1999 Oxid. Met. 52 29
[16] Hou P Y 2001 Mater. Sci. Forum 369 23
[17] Xin L, Li M S, Zhou L J, Li T F, Wang F H 2000 J. Chin. Rare Earth Soc. 18 330 (in Chinese)[辛丽, 李美栓, 周龙江, 李铁藩, 王福会 2000 中国稀土学报 18 330]
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[1] Zhang G Y, Zhang H, Fang G L, Luo Z C 2009 Acta Phys. Sin. 58 6442(in Chinese)[张国英, 张辉, 方戈亮, 罗志成 2009 58 6442]
[2] Zhang Z G, Zhang X J, Pan T J, Niu Y 2007 J. Iron Steel Res. Int. 35 38(in Chinese)[张志刚, 张学军, 潘太军, 牛焱 2007 钢铁研究 35 38]
[3] Hou P Y, Stringer J 1992 Oxid. Met. 38 323
[4] Sigler D R 1993 Oxid. Met. 40 555
[5] Li C X, Dang S H, Wang L P, Zhang C L, Han P D 2014 Chin. Phys. B 23 037102
[6] Kohyama M, Tanaka S, Okazaki-Maeda K, Akita T 2007 Mater. Trans. 48 675
[7] Liu G L 2010 Acta Phys. Sin. 59 494(in Chinese)[刘贵立 2010 59 494]
[8] Hong T, Smith J R, Srolovitz D J 1995 Acta Metal. Mater. 43 2721
[9] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys. Condens. Matter 14 2717
[10] Vanderbilt D 1990 Phys. Rev. B 41 7892
[11] Guan W M, Pan Y, Zhang K H, Guo J M 2010 Rare Metal Mat. Eng. 39 1339
[12] Liu S Y, Shang J X, Wang F H, Zhang Y 2009 J. Phys. Condens. Matter 21 225005
[13] Wu L H, Zhao X Q, Gong S K 2008 Acta Phys. Sin. 57 7794(in Chinese)[吴丽红, 赵新青, 宫声凯 2008 57 7794]
[14] Fang L M, Gao J, Li H G 2012 J. Yantai Univ. 25 98 (in Chinese)[房丽敏, 高洁, 李华刚 2012 烟台大学学报 25 98]
[15] Tolpygo V K, Viefhaus H 1999 Oxid. Met. 52 29
[16] Hou P Y 2001 Mater. Sci. Forum 369 23
[17] Xin L, Li M S, Zhou L J, Li T F, Wang F H 2000 J. Chin. Rare Earth Soc. 18 330 (in Chinese)[辛丽, 李美栓, 周龙江, 李铁藩, 王福会 2000 中国稀土学报 18 330]
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