| Al3Sc的FFC法制备和第一性原理计算研究 |
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| 引用本文： | 邹祥宇,;廖先杰,;卫学玲,;夏鹏举,;徐峰,;罗清威. Al3Sc的FFC法制备和第一性原理计算研究[J]. 沈阳黄金学院学报, 2014, 0(4): 284-287 |
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| 作者姓名： | 邹祥宇, 廖先杰, 卫学玲, 夏鹏举, 徐峰, 罗清威 |
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| 作者单位： | [1]陕西理工学院材料科学与工程学院,陕西汉中723003; [2]攀枝花学院材料学院,四川攀枝花617000 |
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| 基金项目： | 陕西省教育厅省级重点实验室项目（12JS034）. |
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| 摘 要： | 采用熔盐电脱氧法（FFC）制备Al3Sc，并应用以密度泛函理论为基础的平面波赝势方法，利用第一性原理的CASTEP软件包计算了Al3Sc的晶体结构和电子结构．结果表明：物质的量比为3：1的Al2O3和Sc2O3混合阴极片，在700℃、3．2V电解电压下，经20h电解后完全形成Al3Sc．计算了A13sc的晶格常数α=0．411nm，与XRD检测结果符合．
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| 关 键 词： | 熔盐电脱氧法 A13Sc 第一性原理 晶体结构 电子结构 |
Preparation of Al3Sc by FFC method and the first- principle calculation |
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| Affiliation: | Zou Xiangyu , Liao Xianjie, Wei Xueling , Xia Pengju , Xu Feng , Luo Qingwei ( 1. School of Material Science and Engineering, Shanxi University of Technology, Hanzhong 723003, China; 2. School of Material Science, Panzhihua University, Panzhihua 617000, China) |
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| Abstract: | Al3Sc was prepared by direct electro - deoxidation process. The crystal structure and electronic structure of Al3 Sc were studied by the first - principle with the CASTEP code. The direct electrochemical reduction of Al2O3 and Sc2O3 （ molar rate = 3：1 ） to Al3Sc was achieved at 700 ℃ and 3.2 V for 20 h. The lattice parameter was 0. 411 nm calculated with the CASTEP code, which was accorded to the experimental data of XRD. |
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| Keywords: | direct electro - deoxidation process Al3 Sc first - principle calculation crystal structure electronic structure |
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