Ti, C, N在-Fe基中的合金化效应及对键合性质的影响

薛金祥; 章日光; 刘燕萍; 王宝俊

doi:10.7498/aps.61.127101

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摘要

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.

关键词:

作者及机构信息

1.
太原理工大学机械工程学院, 太原 030024;

2.
太原理工大学煤科学与技术教育部和山西省重点实验室, 太原 030024

基金项目: 国家自然科学基金 (批准号: 20976115)和国家自然科学青年基金(批准号: 20906066)资助的课题.

参考文献

[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

施引文献

[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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Ti, C, N在-Fe基中的合金化效应及对键合性质的影响

1. 太原理工大学机械工程学院, 太原 030024;

2. 太原理工大学煤科学与技术教育部和山西省重点实验室, 太原 030024

基金项目:

国家自然科学基金 (批准号: 20976115)和国家自然科学青年基金(批准号: 20906066)资助的课题.

收稿日期: 2011-09-15

修回日期: 2011-11-07

刊出日期: 2012-06-05

摘要: 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.

关键词:

The Alloying of Ti, C, N in Bulk -Fe and Their Effects on Bond Characters

1.
College of Mechanical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;

2.
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, China

Fund Project:

Project supported by the National Natural Science Foundation of China (Grant Nos. 20976115 and 20906066), and the Outstanding Innovation Team Support of Shanxi Province Universities in 2011.

Received Date: 15 September 2011

Accepted Date: 07 November 2011

Published Online: 05 June 2012

Abstract: 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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