面心立方和亚稳液相Cu的电子结构和物理性质

来源期刊:中南大学学报(自然科学版)2007年第1期

论文作者:陶辉锦 谢佑卿 彭红建 余方新 刘锐锋 李晓波

文章页码:1 - 8

关键词:电子结构;模型;方法

Key words:FCC-Cu;Liquid-Cu;electronic structure;Debye-Grüneisen model; CALPHAD method

摘    要:根据SGTE数据库的晶格稳定参数和Debye-Grüneisen模型,运用纯金属单原子(OA) 理论研究了面心立方和亚稳液相Cu的原子状态、原子势能、原子动能、原子体积、体弹性模量和热膨胀系数等物理参数随温度的变化关系。研究结果表明:电子结构计算结果与采用第一原理方法所得的结果一致;单键半径,原子动能和原子势能随温度上升而增加;线热膨胀系数计算值与实验值较吻合;固液相变时,Liquid-Cu的自由电子和共价电子均向非键电子转移,共价d电子向共价s电子转移,电子结构的转变降低液相的导电性,削弱液相原子配位的方向性,引起原子单键半径和体积增大。

Abstract: Combining the lattice stability parameters of SGTE database with Debye-Grüneisen model, the atom states, atomic potential and vibrating energies, atomic volumes, bulk moduli and linear thermal expansion coefficients of FCC and metastable Liquid Cu metals in SGTE database of pure elements were studied using one-atom(OA) theory. The results show that calculated electronic structures agree well with those of first principles; the single bond radius, atomic vibrating energy and atomic potential energy increase with the increase of temperature; the linear thermal expansion coefficients agree well with the experimental data as well; and when FCC-Cu is transformed into Liquid-Cu, the free and covalent electrons are transferred into nonbonding electrons, the covalent electrons in d orbital are transferred into s orbital and this change of electronic structures leads to the decrease of electrical conductivity, the weakening of direction of atom bonding, the increase of the single bond radius and the atomic volumes of Liquid-Cu.

基金信息:国家自然科学基金资助项目
国家自然科学基金资助项目

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