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基于密度泛函理论第一性原理方法，采用广义梯度近似下的PW91泛函形式，计算了合金元素Cr，Mo，Ni固溶于α-Fe（C）的电子结构，从晶格畸变、结合能、态密度、重叠布居及差分电荷密度等计算结果出发探讨了合金元素在α-Fe（C）中占位、键合性质及其合金化效应，结果表明：Cr优先占据铁素体晶胞顶角位置，而Mo，Ni 优先占据体心位置；Cr与晶胞的结合能最大，晶胞最稳定，Ni次之，Mo最低；Cr，Mo，Ni 在晶胞中都存在金属键、共价键和微弱离子键的共同作用，成键轨道主要是Cr3d与Fe3d，Mo4d与Fe3d，Ni3d与Fe3d，C2p的交互作用形成的；Cr与晶胞原子间的键合作用强，晶胞的稳定性好，对增强钢材的机械性能帮助较大，Ni的键合作用较弱，但还是能保持晶胞的稳定性，Mo虽然键合作用强，但反键作用也非常强，使晶胞的稳定性大大降低，对钢材的机械性能危害较大.Variations of electronic properties of bulk α-Fe(C) due to the addition of Cr, Mo, Ni are studied using the first principles method, which is based on the density functional theory (DFT). Lattice distortion, cohesive energy, density of states, Mulliken charge population, overlap population and charge density differences are calculated by the generalized gradient approximation (GGA)-PW91, and the occupancy, bonding characters and alloying effect of α-Fe(C) after mixing with alloy atoms are explained. Results show that Cr occupies perferentially the corner of α-Fe(C) unit cell, but Mo and Ni occupy the body-center position of the cell perferentially. The mixing with Cr produces the biggest cohesive energe, and that with Ni and Mo in turn produces lower cohensive energy. There coexist the metallic bond, covalent bond, and weaker ionic bond in the unit cell. The bonding orbitals are created by Cr3d with Fe3d, Mo4d with Fe3d, and Ni3d with Fe3d and C2p; the bonding force between Cr and other atoms in the bulk is powerful, and the stability of cell is good, so it helps improve the mechanical strength of steels. The bonding force between Ni and other atoms in the bulk is weaker, but it can also maintain the stability of the cell. Though the bonding force between Mo and other atoms in the bulk is powerful, but the antibonding is so strong, that the statility of the cell reduced greatly. This is harmful to the mechanical strength of steels.
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Keywords:
- first principles /
- α-Fe(C) /
- bonding characters /
- alloying effect
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[33] Vanderbilt D 1990 Phys. Rev. B 41 7892
[34] Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Sci. 11 259
[35] Wu J H, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 75 054115
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[37] Nabanita Saikia, Swapan K 2012 Appl Nanosci 2 389
[38] Ramon Carbo Dorca 2004 Journal of Mathematical Chemistry 36 174
[39] Ru Q, Li Y L, Hu S J, Peng W, Zhang Z W 2012 Acta Phys. Sin. 61 038210(in Chinese) [汝强, 李燕玲, 胡社军, 彭薇, 张志文 2012 61 038210]
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[1] Marina Knyazeva, Michael Pahl. D 2013 Metallogr Microstruct Anal. 2 113
[2] Rombeaux P 1993 Innovation Stainless Steel. 1 159
[3] Fleischer R L 1961 Acta Metall. 9 996
[4] Labusch R 1970 Phys. Stat. Sol. A 41 659
[5] Wan R C, Sun F, Zhang L H, Wen D H, Hu X P, Shan A D 2013 Journal of University of Science and Technology Beijing 35 325(in Chinese) [万荣春, 孙锋, 张澜辉, 温东辉, 胡晓萍, 单爱党 2013 北京科技大学学报 35 325]
[6] Yu R H 1978 Chin. Sci. Bull 23 217(in Chinese) [余瑞璜 1978 科学通报 23 217]
[7] Xie X D 1998 Band Theory of Solid (Shanghai: Fudan University Press) p1 (in Chinese) [谢希德1998固体能带理论(上海: 复旦大学出版社)第1页]
[8] Zhang J T, Li J, Sheng Y 2014 Chin. Phys.B 23 013103
[9] Zhang S, Qin Y, Ma M F, Lu C, Li G Q 2014 Chin. Phys. B 23 013601
[10] Liu Z L, Sun Z G, Li Z L 1998 Progress in Natural Science 8 150(in Chinese) [刘志林, 孙振国, 李志林 1998 自然科学进展 8 150]
[11] Wang D, Cao J C, Zhou X L, Deng L 2013 Journal of Materials 27 124(in Chinese) [王东, 曹建春, 周晓龙, 邓蕾 2013 材料导报 27 124]
[12] Li H W, Ren F Z, Ma Z H, Jia S G, Tian B H, Zheng M S 2008 The Chinese Journal of Nonferrous Metals 18 496(in Chinese) [李武会, 任锋章, 马战红, 贾淑国, 田保红, 郑茂盛 2008 中国有色金属学报 18 496]
[13] Li Z Y, Wang X, Jia L C 2013 Acta Phys. Sin. 62 203103(in Chinese) [李宗玉, 王霞, 贾礼超 2013 62 203103]
[14] Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101(in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 62 207101]
[15] Hou Q Y, Li J J, Ying C, Zhao C W, Zhao E J, Zhang Y 2013 Chin. Phys.B 22 077013
[16] Lu J L, Cao J X 2012 Acta Phys. Sin. 61 148801(in Chinese) [卢金炼, 曹觉先 2012 61 148801]
[17] Lu A H 2013 Acta Phys. Sin. 62 217101(in Chinese) [陆爱江 2013 62 217101]
[18] Xue J X, Zhang R G, Liu Y P 2012 Acta Phys. Sin. 61 127101(in Chinese) [薛金祥, 章日光, 刘燕萍 2012 61 127101]
[19] Gebhardt T, Music D, Kossmann D 2011 Acta. Mater 59 3145
[20] Hu X P, Zhang C L, Wang X H, Zhang Q N, Dong N, Han P D 2013 Jouranl of TaiYuan University of Technology 44 684(in Chinese) [户秀萍, 张彩丽, 王小宏, 张齐娜, 董楠, 韩培德 2013 太原理工大学学报 44 684]
[21] Ohnuma T, Soneda N, Iwasawa M 2009 Acta. Mater 57 5947
[22] Li J H, Zeng X H, Ji Z H, Hu Y P, Chen B Fan Y P 2011 Acta Phys. Sin. 60 057101(in Chinese) [李建华, 曾祥华, 季正华, 胡益培, 陈宝, 范玉佩 2011 60 057101]
[23] Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[24] Dreizler R G, Gross E K U 1990 Density functional theory (Berlin Springer Vertag) p56
[25] Deng Z H, Yan J F, Zhang F C, Wang X W, Xu J P, Zhang Z Y 2007 Acta. Photonica Sinica 36 110
[26] Wu H L, Zhao X Q, Gong S K 2010 Acta Phys. Sin. 59 515(in Chinese) [吴红丽, 赵新青, 宫声凯 2010 59 0515]
[27] Shang J X, Yu X Y 2008 Acta Phys. Sin. 57 2380(in Chinese) [尚家香, 喻显扬 2008 57 2380]
[28] Perdew J P, Burke K, Ernzerhof M 1996 Physcal Review Letters 77 3865
[29] Weizsacker C F 1993 Z. Phys. 96 431
[30] Vanderbilt D 1990 Phys. Rev. B 41 7892
[31] Monkorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[32] Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748
[33] Vanderbilt D 1990 Phys. Rev. B 41 7892
[34] Feng J, Xiao B, Chen J C, Zhou T C 2009 Solid State Sci. 11 259
[35] Wu J H, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 75 054115
[36] Hu J Q, Xie M, Zhang J M, Liu M M, Yang Y C, Chen Y T 2013 Acta Phys. Sin. 62 247102(in Chinese) [胡洁琼, 谢明, 张吉明, 刘满门, 杨有才, 陈永泰 2013 62 247102]
[37] Nabanita Saikia, Swapan K 2012 Appl Nanosci 2 389
[38] Ramon Carbo Dorca 2004 Journal of Mathematical Chemistry 36 174
[39] Ru Q, Li Y L, Hu S J, Peng W, Zhang Z W 2012 Acta Phys. Sin. 61 038210(in Chinese) [汝强, 李燕玲, 胡社军, 彭薇, 张志文 2012 61 038210]
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