| 钪、钇的电子结构和物理性质 |
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| 引用本文： | 彭坤,谢佑卿,彭浩,徐应红.钪、钇的电子结构和物理性质[J].中国稀土学报,2000,18(3):206-210. |
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| 作者姓名： | 彭坤 谢佑卿 彭浩 徐应红 |
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| 作者单位： | 中南大学材料科学与工程系,粉末冶金国家重点实验室,湖南,长沙,410083 |
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| 基金项目： | 湖南省自然科学基金!资助项目 ( 99JZY1 0 0 5)，国家自然科学基金! ( 59671 0 30 )，教育部博士点基金 |
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| 摘 要： | 依据金属单原子理论确定了密排六方结构α－Ｓｃ和α－Ｙ的电子结构分别为「Ａｒ」（３ｄｃ）＾１．３３１５（４ｓｃ）＾０．９０５０（４ｓｆ）＾０．７６３５和「Ｋｒ」（４ｄｃ）＾１．２９３０（５ｓｃ）＾０．９４７０（５ｓｆ）＾０．７６００，并计算了它们的势能曲线、晶格常数、结合能、弹性和热膨胀系数随温度的变化。对其体立方结构初态特征晶体和实态液体的电子结构进行了。提出了不同晶体结构Ｓｃ和Ｙ的结构构参数和性
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| 关 键 词： | 稀土 钪 钇 电子结构 晶体结构 物理性质 |
Electronic Structure and Property of Scandium and Yttrium Metals |
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| PENG Kun,XIE You-qing,PENG Hao,XU Ying-hong.Electronic Structure and Property of Scandium and Yttrium Metals[J].Journal of the Chinese Rare Earth Society,2000,18(3):206-210. |
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| Authors: | PENG Kun XIE You-qing PENG Hao XU Ying-hong |
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| Abstract: | The electronic structures of pure Sc and Y metals with hcp structure were determined by one atom (OA) theory. They are A](3d c) 1.3315 (4s c) 0.9050 (4s f) 0.7635 and Kr](4d c) 1.2930 (5s c) 0.9470 (5s f) 0.7600 . According to their electronic structures, their potential curves, cohesive energies, lattice constants, elasticity and the temperature dependence of linear thermal expansion coefficients were calculated. The electronic structures and characteristic properties of these metals with bcc structures and primary liquids were also studied. The structural parameters and property parameters of Sc and Y with different crystal structures were obtained, so a series of complete data for the theoretical design of Sc and Y based materials is supplied. |
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| Keywords: | rare earths scandium yttrium electronic structure crystal structure cohesive energy |
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