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基于第一性原理赝势平面波方法研究了合金元素Ti, C, N对-Fe基电子结构及键合性质的影响, 计算了含Ti, C, N的Fe基固溶体的总能量、结合能, 分析了态密度、电荷布居数、交叠布居数和电荷密度, 从理论上解释了在Fe基中固溶Ti, C, N后其性能改善的原因. 结果表明, 随着Fe基固溶体中Ti(012.5 at%), C(011.11 at%), N(011.11 at%)含量增加, 结合能略有增加; Ti, C, N的固溶使各Fe基固溶体在费米能级处强烈成键, 结合能力增强, 并且在费米能级附近出现赝能隙, 表明固溶体中金属键与共价键共存; 随着Ti, C, N含量的增加, C, N分别与Ti, Fe之间的共价键结合强度加强, 部分C, N原子会与Ti原子结合形成TiC, TiN颗粒, 起到沉积相颗粒强韧化作用.The electronic structures and the bond characters of bulk -Fe with Ti, C, N additions are studied using the first-principls pseudopotential plane-wave method. The total energy and the cohesive energy are calculated, and the Mulliken population, the overlap population, the density of states and the charge density are also analyzed, which can give a microscopic reason why the mechanical property is improved after the infiltration of Ti, C, N into bulk Fe. The calculated results show that with the alloying element Ti(012.5 at%), C(011.11 at%), N(011.11 at%) contents increasing, the cohesive energy of alloy increases slowly and the structure keeps stable. The additions of Ti, C, N into the alloy enhance the reciprocal hybridization in Fermi energy level, and the binding abilities of Ti, C, N, Fe become stronger. The pseudo-gap near the Fermi energy level means the coexistence of covalent and metallic bonds in alloy. With the contents of alloying elements increasing, the covalent bondings between C, N and Ti, Fe become stronger, and part of C and N atoms will be bound to Ti atoms and form TiC and TiN particles, thereby strengthening the dispersion.
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Keywords:
- -Fe /
- alloying effects /
- first-principles /
- bond characters
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[1] Umemoto M, Liu Z G, Masuyama K, Tsuchiya K 2001 Scripta Mater 45 391
[2] Wang J, Wang Y 2007 Mater. Lett. 61 4393
[3] Liu Y P, Xue J X, Han P D 2010 Mater. Sci. Forum 654-656 1968
[4] Liu Y P, Xu J Y, Kui X Y, Wang J Z, Gao Y, Xu Z 2005 Trans. Nonferrous Met. Soc. China 15 415
[5] Gao Y, Wang C L, Liu Y P, Xu J Y 2011 Trans. Metal Heat Treatm. 32 143 (in Chinese) [高原, 王成磊, 刘燕萍, 徐晋勇 2011 材料热处理学报 32 143]
[6] Peng D L, Sumiyama k, Suzuki K 1997 J. Alloys Compd. 259 1
[7] Gorbachev I I, Popov V V 2009 Phys. Met. Metallogr. 108 484
[8] Jonsson S 1996 Metall. Mater. Trans. B 29 371
[9] Wang X T 1987 Metal Material Science (Beijing: Machine industry Press) p8 (in Chinese) [王笑天 1987 金属材料学 (北京: 机械工业出版社) 第8页]
[10] Segall M D, Lindan P J D, Prober M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[11] Clark S J, Segall M D, Pockard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. fkrist. 220 567
[12] Chamati H, Papanicolaou N I, Mishin Y, Papaconstantopoulos D A 2006 Surf. Sci. 600 1793
[13] Zheng L, Jiang C B, Shang J X, Zhu X X, Xu H B 2007 Acta. Phys. Sin. 56 1532 (in Chinese) [郑蕾, 蒋成保, 尚家香, 朱小溪, 许慧彬 2007 物理学报 56 1532]
[14] Wang Y, Curtarolo S, Jiang C, Arroyave R, Wang T, Ceder G, Chen L Q, Liu Z K 2004 Calphad 28 79
[15] Zhang C L, Lin J M, Han P D, Yan L Y, Liu X G, Xu B S 2008 Rare. Met. Mater. and Eng. 37 1705 (in Chinese) [张彩丽, 李晋敏, 韩培德, 迟美, 闫凌云, 刘旭光, 许并社 2008 稀有金属材料与工程 37 1705]
[16] Zhou D W, Hu Y J, Liu J S 2006 Rare. Met. Mater. and Eng. 35 871 (in Chinese) [周惦武, 彭平, 胡艳军, 刘金水 2006 稀有金属材料与工程 35 871]
[17] Zhao Y H, Huang Z W, Li A H, Mu Y Q, Yang W M, Hou H, Han P D, Zhang S Y 2011 Acta Phys. Sin. 60 047103 (in Chinese) [赵宇宏, 黄志伟, 李爱红, 穆彦青, 杨伟明, 侯华, 韩培德, 张素英 2011 物理学报 60 047103]
[18] Chen Y, Shang J X, Zhang Y 2007 J. Phys.: Condens Matter 19 016215
[19] Hu M Q, Yang R, Xu D S, Hao Y L, Li D 2003 Phys. Rev. B 68 054102
[20] Shan J X, Zhao D L, Wang C Y 2001 Acta Metall. Sin. 37 893 (in Chinese) [尚家香, 赵栋梁, 王崇愚 2001 金属学报 37 893]
[21] Shang J X, Yu T B 2009 Acta Phys. Sin. 58 1179 (in Chinese) [尚家香, 于谭波 2009 物理学报 58 1179]
[22] Shang J X, Yu X Y 2008 Acta Phys. Sin. 57 2380 (in Chinese) [尚家香, 喻显杨 2008 物理学报 57 2380]
[23] Fang L H, Wang L, Gong J H, Dai H S, Miao D Z 2010 Trans. Nonferrous Met. Soc. China. 20 857
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