| CaF2晶体弹性与热力学性质的研究 |
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| 引用本文： | 张淑华,柳福提,程晓洪.CaF2晶体弹性与热力学性质的研究[J].山东大学学报(理学版),2011,46(3):23-25. |
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| 作者姓名： | 张淑华 柳福提 程晓洪 |
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| 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 |
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| 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0.548 0 nm。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=154.4 GPa、C12=38.2 GPa、C44=29.9 GPa及体弹性模量B0=76.9 Gpa。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。
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| 关 键 词： | 密度泛函 弹性 德拜温度 热力学性质 |
Study of the elastic and thermodynamic properties of CaF2 |
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| ZHANG Shu-hua,LIU Fu-ti,CHENG Xiao-hong.Study of the elastic and thermodynamic properties of CaF2[J].Journal of Shandong University,2011,46(3):23-25. |
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| Authors: | ZHANG Shu-hua LIU Fu-ti CHENG Xiao-hong |
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| Institution: | 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,China) |
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| Abstract: | Through the first-principles plane-wave ultrsoft pseudopotential method of density functional theory,elasticand thermodynamic properties of CaF2 were studied based on the optimized structure.The result of calculations obtainedwas:lattice parameter was 0.548 0 nm;bulk modulus is C11=154.4 GPa,C12=38.2 GPa,C44=29.9 GPa,bulk modulus B0 was 76.9 GPa,and the Debye temperature was 489.6 K according to the Debye mode approximation and the e-lastic constants.The heat capacity was close to the Dulong-Peti limit at t... |
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| Keywords: | density function elastic Debye temperature thermodynamic properties |
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