First-principles study of the Al(001)-Al₃Nb(001) interfacial properties

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• 作者：Yanhong Ding ; Rui Xu ; ^{xurui@ysu.edu.cn}
• 关键词：Density functional calculations (DFT) ; Partial density of states (PDOS)
• 刊名：Surface Science
• 出版年：2017
• 出版时间：March 2017
• 年：2017
• 卷：657
• 期：Complete
• 页码：104-110
• 全文大小：938 K
• 卷排序：657

文摘

The Al(001) slabs and Al3Nb(001) slabs converge well when the slab thickness (N) is more than seven atomic layers, indicating that they can exhibit bulk-like interior feature. For the same stacking site, the Al+Nb-terminated models have larger work of adhesion, and more stable than Al-terminated models; for the same termination, the center-, bridge- and top site-stacked models have an increasing work of adhesion, decreasing interface energy, and a decreasing stability.