|
|||||
|
|
| 高温奥氏体γ Fe C晶胞的价电子结构计算 | |
| 引用本文： | 宋月鹏,刘国权,李志林,刘建涛,冯承明.高温奥氏体γ Fe C晶胞的价电子结构计算[J].钢铁研究学报,2007,19(3):41-0. |
| 作者姓名： | 宋月鹏 刘国权 李志林 刘建涛 冯承明 |
| 作者单位： | 1. 北京科技大学材料学院,北京,100083;山东农业大学机电学院,山东,泰安,271018 2. 北京科技大学材料学院,北京,100083 3. 北京化工大学材料学院,北京,100029 4. 山东农业大学机电学院,山东,泰安,271018 |
| 摘 要： | 利用自建的高温奥氏体γ Fe C晶胞价电子结构计算模型，通过研究碳的质量分数为04%的奥氏体在900 ℃时的价电子结构，表明温度可以明显影响奥氏体价电子结构。随着温度的升高，晶格常数增大，Fe原子向较低杂阶迁移，各键的共价电子对数nα及价电子结构中的相结构因子(nA、Σnc、FDC)均出现了不同程度的下降。进一步研究表明，在高温下相结构因子(nA、Σnc、FDC)随碳含量增加呈指数下降。 |
| 关 键 词： | EET理论 高温奥氏体 价电子结构 计算模型 |
| 文章编号： | 1001-0963(2007)03-0041-05 |
| 收稿时间： | 1900-01-01; |
Valence Electron Structure Calculation of γ-Fe-C Unit Cell in High Temperature Austenite |
|
| SONG Yue-peng,LIU Guo-quan,LI Zhi-lin,LIU Jian-tao,FENG Cheng-ming.Valence Electron Structure Calculation of γ-Fe-C Unit Cell in High Temperature Austenite[J].Journal of Iron and Steel Research,2007,19(3):41-0. | |
| Authors: | SONG Yue-peng LIU Guo-quan LI Zhi-lin LIU Jian-tao FENG Cheng-ming |
| Affiliation: | 1. School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China; 2. College of Material Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China; 3. Mechanical and Electronic Engineering College, Shandong Agricultural University, Tai??an 271018, Shandong, China |
| Abstract: | Using a new valence electron structure (VES) calculation model of high temperature austenite, the VES of Fe 04%C austenite at 900 ℃ was investigated. The results show that the influence of temperature on VES is remarkable. With increasing temperature, the lattice constant increases, however, the hybridization states of iron atoms are lowered. Moreover, the number of covalent electron pairs on the covalent bond (nα) and VES parameters (nA, Σnc, FDC) will fall in varying degrees. The further investigation indicates that the VES parameters (nA, Σnc, FDC) will decrease exponentially with increasing carbon content at high temperature. |
| Keywords: | Empirical Electron Theory(EET) high temperature austenite valence electron structure(VES) calculation model |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |
| 点击此处可从《钢铁研究学报》浏览原始摘要信息 | |
| 点击此处可从《钢铁研究学报》下载全文 | |
