| 高温高压下3C-SiC的结构和弹性性质计算 |
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| 引用本文： | 胡燕飞. 高温高压下3C-SiC的结构和弹性性质计算[J]. 四川理工学院学报(自然科学版), 2009, 22(1) |
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| 作者姓名： | 胡燕飞 |
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| 作者单位： | 四川理工学院理学院,四川,自贡,643000 |
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| 摘 要： | 文章利用第一性原理非局域超软赝势密度泛函理论研究了3C-SiC的结构,其零温零压下的晶格常数、体弹模量及其对压强的一阶导数,计算结果与实验值和其它理论计算结果相符合。并结合准谐德拜模型,得到了不同温度和压强下的弹性常数,发现弹性常数随压强的增加而增加,随温度的增加而减小;由弹性常数出发计算出了不同温度和压强下的绝热体弹模量BS、剪切模量G、弹性各向异性A、偏差δ等一系列表征物质弹性性质的物理量。
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| 关 键 词： | 密度泛函理论 准谐德拜模型 弹性性质 |
Calculations for the Structures and Elastic Properties of 3C-SiC Compound at High Temperature and Pressure |
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| HU Yan-Fei. Calculations for the Structures and Elastic Properties of 3C-SiC Compound at High Temperature and Pressure[J]. Journal of Sichuan University of Science & Engineering(Natural Science Editton), 2009, 22(1) |
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| Authors: | HU Yan-Fei |
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| Affiliation: | School of Science;Sichuan University of Science & Engineering;Zigong 643000;China |
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| Abstract: | By using first-principles plane-wave normconserving pseudopotential methods of density functional theory,the structures and elastic properties of 3C-SiC were investigated.The calculated lattice parameters,bulk modulus,the first order pressure derivative of bulk modulus are consistent with the experimental data and those calculated by others.Through the quasi-harmonic Debye model,the elastic constants under different temperatures and pressures were successfully obtained.It is shown that when the temperature ... |
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| Keywords: | density functional theory quasi-harmonic Debye model elastic properties |
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