CaF2晶体弹性与热力学性质的研究

J4 ›› 2011, Vol. 46 ›› Issue (3): 23-25.

CaF₂晶体弹性与热力学性质的研究

张淑华¹,柳福提²,程晓洪²

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

收稿日期:2010-10-29 发布日期:2011-04-21
作者简介:张淑华(1976- ),女,硕士,实验师,从事材料化学性质及化学教学研究. Email:zhangshh89@163.com
基金资助:
宜宾学院重点研究项目(2010Z05)

Study of the elastic and thermodynamic properties of CaF₂

ZHANG Shu-hua¹, LIU Fu-ti², CHENG Xiao-hong²

1. Administration Centre of Experiment and Teaching Resource, Yibin University, Yibin 644000, Sichuan, China;
2. Physics and Electronic Engineering Institute, Yibin University, Yibin 644000, Sichuan, China

Received:2010-10-29 Published:2011-04-21

摘要/Abstract

摘要：

利用第一性原理超软赝势平面波的方法,对CaF2晶体结构进行了几何优化,得到其晶格参数为0.5480nm。在优化结构的基础上计算了零温零压下的弹性常数,得到C₁₁=154.4GPa、C₁₂=38.2GPa、C₄₄=29.9GPa及体弹性模量B₀=76.9Gpa。根据德拜模型近似,由弹性常量计算德拜温度为489.6K,在高温下,热容接近杜隆-珀蒂极限。

关键词: 密度泛函;弹性;德拜温度;热力学性质

Abstract:

Through the first-principles plane-wave ultrsoft pseudopotential method of density functional theory, elastic and thermodynamic properties of CaF₂ were studied based on the optimized structure. The result of calculations obtained was: lattice parameter was 0.5480nm; bulk modulus is C₁₁=154.4GPa, C₁₂=38.2GPa, C₄₄=29.9GPa, bulk modulus B₀ was 76.9GPa, and the Debye temperature was 489.6K according to the Debye mode approximation and the elastic constants. The heat capacity was close to the Dulong-Peti limit at the high temperature.

Key words: density function; elastic; Debye temperature; thermodynamic properties

张淑华1,柳福提2,程晓洪2. CaF₂晶体弹性与热力学性质的研究[J]. J4, 2011, 46(3): 23-25.

ZHANG Shu-hua1, LIU Fu-ti2, CHENG Xiao-hong2. Study of the elastic and thermodynamic properties of CaF₂[J]. J4, 2011, 46(3): 23-25.

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CaF₂晶体弹性与热力学性质的研究

Study of the elastic and thermodynamic properties of CaF₂

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