|
|||||
|
|
| ZrC的电子结构与热力学性质 | |
| 引用本文： | 张淑华,程晓洪,柳福提.ZrC的电子结构与热力学性质[J].山东大学学报(理学版),2012,47(7):30-33,38. |
| 作者姓名： | 张淑华 程晓洪 柳福提 |
| 作者单位： | 1. 宜宾学院实验与教学资源管理中心,四川宜宾,644000 2. 宜宾学院物理与电子工程学院,四川宜宾,644000 3. 宜宾学院物理与电子工程学院,四川宜宾644000 宜宾学院计算物理四川省高校重点实验室,四川宜宾644000 |
| 基金项目： | 宜宾学院青年基金资助项目(2010Q45) |
| 摘 要： | 运用基于密度泛函理论的超软赝势平面波方法对ZrC原胞体系的结构进行几何优化,得到了稳定体系的电子结构。利用能量与体积的函数关系得到稳定体系的晶格常数,然后利用准谐德拜模型研究了ZrC在温度为0～3 500 K和压强为0～200 GPa下的热力学性质,得到ZrC的相对体积、体胀系数、热容、熵、德拜温度和Gruneisen参数随温度与压强的变化关系。 |
| 关 键 词： | 密度泛函理论 碳化锆 电子结构 热力学性质 |
Electronic structure and thermodynamic properties of ZrC |
|
| ZHANG Shu-hua,CHENG Xiao-hong,LIU Fu-ti.Electronic structure and thermodynamic properties of ZrC[J].Journal of Shandong University,2012,47(7):30-33,38. | |
| Authors: | ZHANG Shu-hua CHENG Xiao-hong LIU Fu-ti |
| Institution: | 2,3(1.Centre for Experimental and Teaching Resource Management,Yibin University,Yibin 644000,Sichuan,China; 2.School of Physics and Electronic Engineering of Yibin University,Yibin 644000,Sichuan,China; 3.Computational Physics Key Laboratory of Sichuan Province of Yibin University,Yibin 644000,Sichuan,China) |
| Abstract: | Electronic structure was calculated by the first-principle plane-wave density functional theory pseudo potential method.Lattice constants were obtained by the relationship between energy and volume function of ZrC crystal.Through the quasi-harmonic Debye model,the thermodynamic properties of ZrC was obtained in the temperature range from 0 to 3500K and pressure range from 0 to 200GPa.The thermodynamic properties including the relative volumes,thermal expansion,heat capacities,entropy,Debye temperature and Gruneisen parameter changes with temperature and pressure. |
| Keywords: | density functional theory zirconium carbide electronic structure thermodynamic properties |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |