| 金属钒弹性波速与热力学函数的理论计算 |
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| 引用本文： | 强伟荣,黄整,麻焕锋,陈波,张秀兰.金属钒弹性波速与热力学函数的理论计算[J].原子与分子物理学报,2008,25(4):821-826. |
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| 作者姓名： | 强伟荣 黄整 麻焕锋 陈波 张秀兰 |
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| 作者单位： | 1. 西南交通大学理学院,成都,610031
2. 中国工程物理研究院核物理与化学研究所,绵阳,621900 |
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| 基金项目： | 中国工程物理研究院科学基金 |
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| 摘 要： | 在全电子水平上,基于广义梯度近似(GGA)的密度泛函理论和全势能线性缀加平面波方法(FLAPW)计算了钒的晶格参数,弹性波速和格临爱森参数.在德拜模型的基础上,利用弹性波速方法和原子位移方法分别计算了钒的德拜频率,以及在标准条件下(298.15 K,1atm)的热容,熵等热力学函数,并与实验值进行了比较.
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| 关 键 词： | 钒 密度泛函 晶体结构 热力学函数 |
Theoretical calculation for the elastic wave velocities and thermodynamic functions of vanadium |
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| QIANG Wei-Rong,HUANG Zheng,MA Huang-Feng,CHEN Bo,ZHANG Xiu-Lan.Theoretical calculation for the elastic wave velocities and thermodynamic functions of vanadium[J].Journal of Atomic and Molecular Physics,2008,25(4):821-826. |
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| Authors: | QIANG Wei-Rong HUANG Zheng MA Huang-Feng CHEN Bo ZHANG Xiu-Lan |
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| Abstract: | Based on the generalized gradient approximation (GGA) of density functional theory (DFT) and the full-potential linearized augmented plane wave (FLAPW) at the level including all electrons,the lattice parameters of vanadium are calculated and optimized.Some elastic wave velocities transmitted in vanadium are deduced.Using the methods of elastic wave velocity method and the atomic displacement method,the Debye frequency of vanadium is obtained.The heat capacity,entropy of vanadium is deduced at 298.15k and 1atm. The calculated results are discussed and compared with experimental data. |
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| Keywords: | vanadium DFT lattice thermodynamics |
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