Occupation of Hydrogen Atom in Intermetallic Compound θ-Al2Cu:A First-Principles Calculation
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摘要: 氢原子溶入θ-Al2Cu晶胞时可能占据八面体间隙，也可能占据四面体间隙。采用第一性原理方法分析了氢的溶入对θ-Al2Cu晶胞结构、系统总能量、形成能以及间隙结构近邻原子键Mulliken集居数和键长的影响，研究了氢原子在θ-Al2Cu中的占位倾向。结果表明：当氢原子占据八面体间隙时，系统能量最低，形成能最小且为负值，产生的晶格畸变也最小，近邻原子之间键集居数为正值，键长最短，键合力最强。因此，氢原子占据θ-Al2Cu八面体间隙位置时更稳定。
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关键词:
- 氢占位 /
- 金属间化合物θ-Al2Cu /
- 第一性原理
Abstract: When hydrogen atoms dissolved into θ-Al2Cu unit cell, they could occupy octahedral interstitial site or tetrahedral interstitial sites.Influence of hydrogen dissolution on the θ-Al2Cu unit cell structure, system total energy, formation energy, and Mulliken bond population and bond length between neighboring atoms in interstitial structures was analyzed by first-principles method.The tendency of hydrogen atoms occupying positions in θ-Al2Cu was analyzed.The results show that when the hydrogen atom occupied the octahedral interstitial site, the system energy was the lowest, the formation energy was the smallest and negative, and the lattice distortion was the smallest; the bond population was positive and the bond lengths were the shortest between neighboring atoms, and the bond cooperation was the strongest.Therefore, when hydrogen atoms occupied θ-Al2Cu octahedral interstitial site, the structure was more stable. -
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