|
|||||
|
|
| 第一性原理研究碳化铬的电子结构、硬度和德拜温度 | |
| 引用本文： | 闵 婷,高义民,李烨飞,杨 莹,李瑞涛,谢小军.第一性原理研究碳化铬的电子结构、硬度和德拜温度[J].稀有金属材料与工程,2012,41(2):271-275. |
| 作者姓名： | 闵 婷 高义民 李烨飞 杨 莹 李瑞涛 谢小军 |
| 作者单位： | 1. 西安交通大学金属材料强度国家重点实验室,陕西西安,710049 2. 中兴通讯股份有限公司,广东深圳,518057 3. 西安交通大学电力设备电气绝缘国家重点实验室,陕西西安,710049 |
| 基金项目： | 国家自然科学基金(50872109)；国家高技术发展计划（2009AA03Z524）；广东省教育部产学研结合项目(2008B090500242)；广东省经贸委技术创新项目(200872215) |
| 摘 要： | 采用基于第一性原理的密度泛函理论,计算了3种碳化铬的晶格常数、电子结构、弹性模量、理论硬度和德拜温度等。结果表明,Cr3C2,Cr7C3和Cr23C6的化学键均为共价键、离子键和金属键组成的混合键;Cr3C2的热力学和力学稳定性均最高;Cr3C2,Cr7C3和Cr23C6的理论硬度值分别为20.9,18.3和13.2GPa,这与近期的实验研究结果十分相近。此外,本研究预测了3种碳化铬的徳拜温度。 |
| 关 键 词： | 第一性原理 力学性能 德拜温度 电子结构 |
| 收稿时间： | 2011/2/25 0:00:00 |
First-Principles Calculations Study on the Electronic Structures, Hardness and Debye Temperatures of Chromium Carbides |
|
| Min Ting,Gao Yimin,Li Yefei,Yang Ying,Li Ruitao and Xie Xiaojun.First-Principles Calculations Study on the Electronic Structures, Hardness and Debye Temperatures of Chromium Carbides[J].Rare Metal Materials and Engineering,2012,41(2):271-275. | |
| Authors: | Min Ting Gao Yimin Li Yefei Yang Ying Li Ruitao and Xie Xiaojun |
| Affiliation: | 1. State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China) (2. ZTE Corporation, Shenzhen 518057, China) (3. State Key Laboratory of Electrical Insulation and Power Equipment, Xi’an Jiaotong University, Xi’an 710049, China) |
| Abstract: | The structures, electronic properties, elasticity, theoretic hardness, and Debye temperatures of chromium carbides, Cr3C2, Cr7C3 and Cr23C6 were calculated by the density functional theory of first-principles. The results show that the deviation of equilibrium lattice parameters from the experimental data is small. The bond in these compounds is the mixture of covalent, ionic and metallic bonding. The most stable phase belongs to Cr3C2; the values of theoretic hardness of Cr3C2, Cr7C3 and Cr23C6 are 20.9, 18.3 and 13.2 GPa, respectively, which are in good agreement with recent experimental results. Besides, the Debye temperatures of chromium carbides were predicted. |
| Keywords: | first-principles electronic structure Debye temperature mechanical property |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |
| 点击此处可从《稀有金属材料与工程》浏览原始摘要信息 | |
| 点击此处可从《稀有金属材料与工程》下载全文 | |