| γFe—N合金中N—Fe的交互作用 |
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| 引用本文： | 万见峰,陈世朴,徐祖耀.γFe—N合金中N—Fe的交互作用[J].上海交通大学学报,2001,35(3):356-359. |
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| 作者姓名： | 万见峰 陈世朴 徐祖耀 |
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| 作者单位： | 上海交通大学材料科学与工程学院, |
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| 基金项目： | 国家自然科学基金(59671023)；教育部博士点专项基金(97024835)；美国Emerson电气公司资助项目 |
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| 摘 要： | 利用基于第一原理的离散变分法（DVM）计算了γFe-N合金的电子结构，分析了N-Fe间的交互作用。计算得到间隙N分别与周围不同近邻的4种Fe原子的平均键级，通过比较它们随点阵畸变化后发现，N-Fe（1）的键级大于另外3种键级，说明γFe-N合金中N与置换原子的交互作用主要集中在N与最近邻原子之间。并结合态密度、价轨的电子占据数和电子密度对其进行了综合分析。
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| 关 键 词： | 电子结构 铁－氮合金 离散变分法 氮－铁交互作用 键级 电子密度 态密度 |
| 文章编号： | 1006-2467(2001)03-0356-04 |
| 修稿时间： | 2000年7月1日 |
Interaction Between
Nitrogen and Iron in |
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| WAN Jian-feng,CHEN Shi-pu,XU Zu-yao.Interaction Between
Nitrogen and Iron in[J].Journal of Shanghai Jiaotong University,2001,35(3):356-359. |
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| Authors: | WAN Jian-feng CHEN Shi-pu XU Zu-yao |
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| Abstract: | The interaction between nitrogen and iron in fcc Fe N alloy was investigated by employing first principle's electronic structure calculations based on the discrete variational method (DVM). The average bond order (BO) of nitrogen and various neighboring substitutial atoms varies with the lattice distortion. Their values are compared and the results show that the BO of nitrogen and the nearest iron is the strongest, so it can be considered as the most important interaction of N and Fe in alloy. The density of states, the electron occupation of valence orbits and difference electron density are combined to analyze the viewpoint mentioned above. |
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| Keywords: | interaction of N and Fe electronic structure Fe N alloy |
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