| 高氮奥氏体不锈钢中N与Cr、Mn、Mo键合性质研究 |
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| 引用本文： | 张旭昀,郑冰洁,郭斌,吴戆,王文泉,王勇. 高氮奥氏体不锈钢中N与Cr、Mn、Mo键合性质研究[J]. 材料导报, 2017, 31(18): 146-149. DOI: 10.11896/j.issn.1005-023X.2017.018.029 |
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| 作者姓名： | 张旭昀 郑冰洁 郭斌 吴戆 王文泉 王勇 |
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| 作者单位： | 1. 哈尔滨工业大学材料科学与工程学院,哈尔滨150001;东北石油大学机械科学与工程学院,大庆163318;2. 东北石油大学机械科学与工程学院,大庆,163318;3. 哈尔滨工业大学材料科学与工程学院,哈尔滨,150001 |
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| 基金项目： | 国家自然科学基金(51401051);黑龙江省应用技术研究与开发计划项目(GA13A402) |
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| 摘 要： | 采用基于密度泛函理论的第一性原理计算方法对高氮奥氏体不锈钢中N与Cr、Mn、Mo键合性质进行研究。建立Fe-N-Cr、Fe-N-Mn及Fe-N-Mo晶胞,并对其电子结构进行计算,通过计算其晶胞总能量、体积変化率、电子态密度、重叠聚居数和电荷密度等电子结构参数,分析高氮奥氏体不锈钢中N与合金元素Cr、Mn、Mo的键合性质。结果表明:Cr、Mn、Mo取代顶角位置Fe原子时结构最稳定;N与Cr、Mn、Mo原子间存在离子键,成键轨道主要是N 2p与Cr、Mn、Mo的3d轨道;Fe、N与Cr、Mn、Mo原子存在交互排斥作用,形成反键。
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| 关 键 词： | 高氮奥氏体不锈钢 第一性原理 键合性质 |
Theoretical Study on Bonding Characteristics of Cr, Mn, Mo and N in High Nitrogen Austenitic Stainless Steel |
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| ZHANG Xuyun,ZHENG Bingjie,GUO Bin,WU Zhuang,WANG Wenquan and WANG Yong. Theoretical Study on Bonding Characteristics of Cr, Mn, Mo and N in High Nitrogen Austenitic Stainless Steel[J]. Materials Review, 2017, 31(18): 146-149. DOI: 10.11896/j.issn.1005-023X.2017.018.029 |
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| Authors: | ZHANG Xuyun ZHENG Bingjie GUO Bin WU Zhuang WANG Wenquan WANG Yong |
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| Affiliation: | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001;School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318,School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318,School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001,School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318,School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318 and School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318 |
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| Abstract: | The bonding characteristics of N with Cr, Mn, Mo in the high nitrogen austenitic stainless steels were studied by the first principles based on density functional theory. The electronic structures of Fe-N-Cr,Fe-N-Mn and Fe-N-Mo unit cell were calculated. The bonding characteristics of N with Cr, Mn, Mo in the high nitrogen austenitic stainless steels were analyzed by calculation of the electronic structure parameters, such as energy, charge density, overlap population and density of states. The results showed that the structure was more stable when the vertex positions of the Fe atom in the unit cell structure was replaced by the Cr, Mn, Mo atoms. There existed electrovalent bonds between N atom and Cr, Mn, Mo atoms, and bond orbitals were mainly composed of 3d orbital of Cr, Mn, Mo atoms. There was a mutual exclusion effect among Fe, N and Cr, Mn, Mo atoms, which led to the formation of an anti-bonding. |
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| Keywords: | high nitrogen austenitic stainless steel first principles bond characteristic |
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