中文题名: | 高压下镧-钠体系稳定性的第一性原理研究 |
姓名: | |
保密级别: | 公开 |
论文语种: | 中文 |
学科代码: | 070201 |
学科专业: | |
学生类型: | 学士 |
学位: | 理学学士 |
学位年度: | 2021 |
学校: | 北京师范大学 |
校区: | |
学院: | |
第一导师姓名: | |
第一导师单位: | |
提交日期: | 2021-06-30 |
答辩日期: | 2021-05-18 |
中文关键词: | |
外文关键词: | Structure search ; first principles ; particle swarm optimization ; electron local function |
中文摘要: |
通常情况下金属与其他物质形成化合物时原子间发生电子转移形成化学键。然而近年来随着晶体高压研究的发展,人们发现在特殊的条件下(高压),金属之间也能形成稳定的晶体结构,并且出现电子的得失。不同的高压环境下可以形成不同稳定结构的化合物,改变压强,还能产生不同稳定结构之间的转化,在该研究中,结合结构搜索和第一性原理计算,我们发现金属镧、钠在高压条件下也能发生反应形成不同摩尔比的稳定结构:,而且随着高压环境下压强的转变,这几种结构之间存在结构相变,并进一步初步分析在这些稳定结构下La、Na形成的化合键的键长及其稳定性,认识不同镧—钠化合物的空间群结构,以及这些化合物对应结构下的电子局域函数。从整体上探究其化学特性和稳定性。 |
外文摘要: |
Normally, when metals form compounds with other substances, electrons are transferred between atoms to form chemical bonds.
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However, with the development of crystal high pressure research in recent years, it has been found that under special conditions (high pressure), stable crystal structures can be formed between metals, and electron gains and losses occur. Compounds with different stable structures can be formed under different high pressure environments, and the change of pressure can also produce the transformation between different stable structures. In this study, combining with structure search and first-principles calculation, we found that lanthanum and sodium can also react under high pressure to form stable structures with different molar ratios: , and as the change of environment pressure, the structural phase transition between several kinds of structure, and further preliminary analysis on the stable structure under La, Na formed foim bond length and its stability, meet different space group structure of lanthanum - sodium compounds, and the structures of these compounds corresponding electronic LAN function. To explore its chemical properties and stability as a whole. |
参考文献总数: | 11 |
作者简介: | 无 |
插图总数: | 12 |
插表总数: | 0 |
馆藏号: | 本070201/21015 |
开放日期: | 2022-06-30 |