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金属钒弹性波速与热力学函数的理论计算 被引量：2

Theoretical calculation for the elastic wave velocities and thermodynamic functions of vanadium
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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. 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. The Grüineisen parameter and 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 standard heat capacity, entropy of vanadium is deduced at 298.15 K and 1 atm. The calculated results are discussed and compared with experimental data.
作者 强伟荣 黄整 麻焕锋 陈波 张秀兰
机构地区 西南交通大学理学院 中国工程物理研究院核物理与化学研究所
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2008年第4期821-826,共6页 Journal of Atomic and Molecular Physics
关键词 钒 密度泛函 晶体结构 热力学函数 vanadium, DFT, lattice, thermodynamics
分类号 O522.423 [理学—高压高温物理]
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参考文献12

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共引文献97

同被引文献35

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原子与分子物理学报
2008年 第4期

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