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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.
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[2] Wang J, Wang Y 2007 Mater. Lett. 61 4393
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[7] Gorbachev I I, Popov V V 2009 Phys. Met. Metallogr. 108 484
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[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]
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[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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[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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