| Cr,Mo,Ni在γ-Fe(C)中的键合性质及对相结构稳定性的影响 |
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| 引用本文： | 王明军,李春福,文平,张凤春,王垚,刘恩佐.Cr,Mo,Ni在γ-Fe(C)中的键合性质及对相结构稳定性的影响[J].物理学报,2016,65(3):37101-037101. |
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| 作者姓名： | 王明军 李春福 文平 张凤春 王垚 刘恩佐 |
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| 作者单位： | 1. 西南石油大学, 油气藏地质及开发工程国家重点实验室, 成都 610500;
2. 中石化华北公司, 郑州 450000;
3. 天津大学材料科学与工程学院, 天津 300072 |
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| 基金项目： | 国家高新技术研究发展计划(批准号: 2006AA06A105)和西南石油大学油气藏地质及开发工程国家重点实验室基金(批准号: PLN0609)资助的课题. |
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| 摘 要： | 基于密度泛函理论第一性原理方法,采用广义梯度近似下的PW91泛函形式,计算了合金元素Cr,Mo,Ni固溶于γ-Fe(C)的电子结构,从重叠聚居数、电荷布居数、态密度、差分电荷密度及结合能等计算结果分析探讨了合金元素在γ-Fe(C)中的键合性质及对奥氏体相稳定性的影响.结果表明:Cr,Mo在奥氏体晶胞中都存在金属键、共价键和微弱的离子键的共同作用,而Ni仅有金属键和共价键作用,几乎不受离子键作用,成键轨道主要是Cr,Mo,Ni的d轨道与Fe 3d,C 2p轨道的交互作用形成的.依据合金元素对γ-Fe(C)电子结构的影响,探讨了Cr,Mo,Ni固溶后对奥氏体相稳定性的影响.
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| 关 键 词： | 第一性原理 γ -Fe(C) 键合性质 相稳定性 |
| 收稿时间： | 2015-07-29 |
The bond characters and phase stability effects of Cr Mo and Ni in bulk γ-Fe(C |
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| Wan Ming-Jun,Li Chun-Fu,Wen Ping,Zhang Feng-Chun,Wang Yao,Liu En-Zuo.The bond characters and phase stability effects of Cr Mo and Ni in bulk γ-Fe(C[J].Acta Physica Sinica,2016,65(3):37101-037101. |
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| Authors: | Wan Ming-Jun Li Chun-Fu Wen Ping Zhang Feng-Chun Wang Yao Liu En-Zuo |
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| Institution: | 1. State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China;
2. China Petroleum Chemical Corporation North China Company, Zhengzhou 450000, China;
3. Institute of Materials Science and Engineering of Tianjin University, Tinjin 300072, China |
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| Abstract: | Based on density functional theory and using the first-principle method, the electronic structures of γ -Fe(C) with Cr, Mo, and Ni are calculated within the generalized gradient approximation (GGA)-PW91. Meanwhile, the effects of alloys on the bonding characters and austenitic stability are studied by the overlap population, mulliken charge population, density of states, charge density difference, and cohesive energy. The results show that there coexist the metallic bond, covalent bond and weak ionic bond in each of γ -Fe(C)-Cr and γ -Fe(C)-Mo unit cell, while only metallic bond and covalent bond coexist in γ -Fe(C)-Ni. The bonding orbit is mainly determined by the interactions between the d orbits of alloy atoms and the orbits of Fe 3d and C 2p. Moreover, the effects of Cr, Mo, Ni solution on austenitic stability are investigated by studying the influence of alloy element on γ -Fe(C) electronic structure. |
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| Keywords: | first-principle γ -Fe(C) bonding characters phase stability |
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