ZrC的电子结构与热力学性质

J4 ›› 2012, Vol. 47 ›› Issue (7): 30-33.

ZrC的电子结构与热力学性质

张淑华^1,程晓洪²,柳福提^2,3*

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. 宜宾学院计算物理四川省高校重点实验室, 四川宜宾 644000

收稿日期:2012-03-22 出版日期:2012-07-20 发布日期:2012-09-01
通讯作者: 柳福提(1978- ),男,副教授,主要从事原子与分子物理研究.Email:futiliu@163.com
作者简介:张淑华(1976- ),女，高级实验师，主要从事材料物理化学研究.Email:zhangshuh89@163.com
基金资助:
宜宾学院青年基金资助项目(2010Q45)

Electronic structure and thermodynamic properties of ZrC

ZHANG Shu-hua¹, CHENG Xiao-hong², LIU Fu-ti^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

Received:2012-03-22 Online:2012-07-20 Published:2012-09-01

摘要/Abstract

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0～3500K和压强为0～200GPa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

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.

Key words: density functional theory; zirconium carbide; electronic structure; thermodynamic properties

张淑华1,程晓洪2,柳福提2,3*. ZrC的电子结构与热力学性质[J]. J4, 2012, 47(7): 30-33.

ZHANG Shu-hua1, CHENG Xiao-hong2, LIU Fu-ti2,3*. Electronic structure and thermodynamic properties of ZrC[J]. J4, 2012, 47(7): 30-33.

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