Strengthening materials by changing the number of valence electrons

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• 作者：Wandong Xing^a ; Fanyan Meng^a ; ^{meng7707@sas.ustb.edu.cn} ; Rong Yu^b ; ^{ryu@tsinghua.edu.cn}
• 关键词：Cr5B3-type compounds ; Strength ; Rigid band model ; Elastic properties ; Electronic structures ; Valence electrons
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：129
• 期：Complete
• 页码：252-258
• 全文大小：2485 K
• 卷排序：129

文摘

The elastic properties and electronic structures of transition metal compounds Cr5B3, Nb5Si3, Ta5Si3, Nb5Ge3, and Ta5Ge3, all having the Cr5B3-type structure, were studied using first-principles calculations. Because the chemical elements involved in the materials are from different groups and periods, the band widths and energy positions are different. However, all of them show very similar features in their electronic structure, in particular a pseudogap in the densities of states. The calculations show that all the materials can be strengthened by adjusting the number of valence electrons to 36 per formula unit, where the electronic states below the pseudogap are occupied and those above empty. The results indicate that the rigid band model can be applied to materials with the transition metal, the main-group element, or both are changed, suggesting a convenient way to design strong materials by changing the number of valence electrons.