Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

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中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第16卷    第10期    总第91期    2006年10月

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文章编号:1004-0609(2006)10-1778-09
fcc, hcp和bcc结构Au的原子状态及
物理性质随温度的变化关系
陶辉锦, 谢佑卿, 彭红建,余方新, 刘锐锋, 李晓波

(中南大学 材料科学与工程学院, 长沙 410083)

摘 要:  结合纯金属单原子(OA)理论和Debye-Grüneisen模型, 采用CALPHAD方法确定的晶格稳定参数, 研究了SGTE纯单质数据库中fcc, hcp和bcc 结构Au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性质随温度的变化关系。 结果表明: OA理论得到的fcc-Au电子结构中的共价d电子数最少, 从而导致fcc-Au具有最大的单键半径以及最大的原子体积;温度上升过程中, 3种结构的原子单键半径大小顺序为: fcc>bcc>hcp, 导致相应的原子体积大小顺序为: fcc>bcc>hcp; 3种晶体结构原子势能大小顺序为: fcc<hcp<bcc, 与第一原理VASP程序结果一致; 3种结构的原子动能随温度的增加幅度大约是势能的4.2倍, 温度上升过程中原子动能的变化远大于势能。

 

关键词:  fcc; hcp; bcc; Au; 原子状态; Debye-Grüneisen模型; CALPHAD方法

Temperature dependence of atomic states and physical properties of fcc and metastable hcp and bcc Au metals
TAO Hui-jin, XIE You-qing, PENG Hong-jian,YU Fang-xin,
LIU Rui-feng, LI Xiao-bo

School of Materials Science and Engineering,
Central South University, Changsha 410083, China

Abstract: Combining the One-Atom(OA) theory with Debye-Grüneisen model, the temperature dependence of atomic state, atomic potential and vibrating energy, atomic volume, bulk modulus and linear thermal expansion coefficient of fcc and metastable hcp and bcc Au metals in SGTE database of pure elements was studied with the lattice stability parameters determined by CALPHAD method. The results show that it is the smallest number of covalent electrons in d state of fcc-Au among that of the three structures that leads to the biggest single bond radii and atomic volume. The order of single bond radii of the three structures during the elevation of temperature is fcc>bcc>hcp, and it is the same order for atomic volume. The order of potential energy is fcc<hcp<bcc, and it agrees well with that by VASP program of first principles; the atomic vibrating energy obviously increases with its rate 3.2 times higher than that of potential energy when temperature increases, and the variation of atomic vibrating energy is much higher than that of atomic potential energy during temperature elevation.

 

Key words: fcc; hcp; bcc; Au; atomic state; Debye-Grüneisen model; CALPHAD method

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

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